CCCBDB List of Species with completed calculations

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List of which calculations are completed at QCISD /6-311G**

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He^-	Helium atom anion	²S	K_h
10	He⁺	Helium atom cation	²S	K_h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
13	Li	Lithium atom	²S	K_h
14	Li^-	Lithium atom anion	¹S	K_h
15	Li⁺	Lithium atom cation	¹S	K_h
16	Na	Sodium atom	²S	K_h
17	Na^-	Sodium atom anion	¹S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	K	Potassium atom	²S	K_h
20	K^-	Potassium atom anion	¹S	K_h
21	K⁺	Potassium atom cation	¹S	K_h
22	Cu	Copper atom	²S	K_h
23	Cu^-	Copper atom anion	¹S	K_h
24	Cu⁺	Copper atom cation	¹S	K_h
25	LiH	Lithium Hydride	¹Σ	C_∞v
26	LiH^-	lithium hydride anion	²Σ	C_∞v
27	LiH⁺	lithium hydride cation	²Σ	C_∞v
28	NaH	sodium hydride	¹Σ	C_∞v
29	NaH^-	sodium hydride anion	²Σ	C_∞v
30	NaH⁺	sodium hydride cation	²Σ	C_∞v
31	KH	Potassium hydride	¹Σ	C_∞v
32	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
33	CuH	Copper monohydride	¹Σ	C_∞v
34	Be	Beryllium atom	¹S	K_h
35	Be^-	Beryllium atom anion	²P	K_h
36	Be⁺	Beryllium atom cation	²S	K_h
37	Mg	Magnesium atom	¹S	K_h
38	Mg^-	Magnesium atom anion	²P	K_h
39	Mg⁺	Magnesium atom cation	²S	K_h
40	Ca	Calcium atom	¹S	K_h
41	Ca^-	Calcium atom anion	²D	K_h
42	Ca⁺	Calcium atom cation	²S	K_h
43	Zn	Zinc atom	¹S	K_h
44	BeH	beryllium monohydride	²Σ	C_∞v
45	BeH^-	berylium monohydride anion	¹Σ	C_∞v
46	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
47	MgH	magnesium monohydride	²Σ	C_∞v
48	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
49	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
50	CaH	Calcium monohydride	²Σ	C_∞v
51	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
52	TiH	Titanium monohydride	⁴Φ	C_∞v
53	ZnH	Zinc monohydride	²Σ	C_∞v
54	ZnH⁺	Zinc, protonated
55	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
56	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
57	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
58	BeH₂⁺	Beryllium dihydride cation
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc⁺	Scandium cation	³D	K_h
71	Ga	Gallium atom	²P
72	Ga^-	Gallium atom anion	³P	O_h
73	Ga⁺	Gallium atom cation	¹S
74	BH	Boron monohydride	¹Σ	C_∞v
75	BH	Boron monohydride	³Π	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	BH⁺	boron monohydride cation	²Σ	C_∞v
79	AlH	aluminum monohydride	¹Σ	C_∞v
80	AlH^-	aluminum monohydride anion	²Π	C_∞v
81	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
82	ScH	Scandium monohydride	¹Σ	C_∞v
83	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
84	GaH	Gallium monohydride	¹Σ	C_∞v
85	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
86	BH₂	boron dihydride	²A₁	C_2v
87	BH₂^-	boron dihydride anion	³B₁	C_2v
88	BH₂^-	boron dihydride anion	¹A₁	C_2v
89	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
90	AlH₂	aluminum dihydride	²A₁	C_2v
91	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
92	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
93	BH₃	boron trihydride	¹A₁^'	D_3h
94	BH₃^-	boron trihydride anion	²A₂^"	D_3h
95	BH₃⁺	boron trihydride cation	²E^'	D_3h
96	BH₃⁺	boron trihydride cation	²B₂	C_2v
97	BH₃⁺	boron trihydride cation		C_2v
98	AlH₃	aluminum trihydride	¹A₁^'	D_3h
99	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
100	AlH₃^-	aluminum trihydride anion		C_3v
101	AlH₃⁺	aluminum trihydride cation	²E	D_3h
102	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
103	ScH₃	Scandium trihydride	¹A₁^'	D_3h
104	ScH₃	Scandium trihydride	¹A₁	C_3v
105	GaH₃	Gallium trihydride	¹A₁^'	D_3h
106	BH₄	borohydride	²B₂	C_2v
107	BH₄^-	borohydride anion	¹A₁	T_d
108	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
109	C	Carbon atom	³P₀	K_h
110	C	Carbon atom	³P₁	K_h
111	C^-	Carbon atom anion	⁴S	K_h
112	C^-	Carbon atom anion	²D	K_h
113	C⁺	Carbon atom cation	²P	K_h
114	Si	Silicon atom	³P	K_h
115	Si	Silicon atom	¹S	K_h
116	Si^-	Silicon atom anion	⁴S	K_h
117	Si⁺	Silicon atom cation	²P	K_h
118	Ti	Titanium atom	³F	K_h
119	Ge	Germanium atom	³P	K_h
120	Ge^-	Germanium anion	⁴S	K_h
121	Ge⁺	Germanium cation	²P	K_h
122	CH	Methylidyne	²Π_1/2	C_∞v
123	CH	Methylidyne	⁴Σ^-	C_∞v
124	CH^-	methylidyne anion	³Σ	C_∞v
125	CH⁺	Methylidyne cation	¹Σ	C_∞v
126	SiH	Silylidyne	²Π	C_∞v
127	SiH^-	silicon monohydride anion	³Σ	C_∞v
128	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
129	GeH	germylidene	²Π	C_∞v
130	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
131	CH₂	Methylene	³B₁	C_2v
132	CH₂	Methylene	³Σ_G	D_∞h
133	CH₂	Methylene	¹A₁	C_2v
134	CH₂^-	methylene anion	²B₁	C_2v
135	CH₂⁺	methylene cation	²A₁	C_2v
136	CH₂⁺	methylene cation	²Π	D_∞h
137	SiH₂	silicon dihydride	¹A₁	C_2v
138	SiH₂	silicon dihydride	³B₁	C_2v
139	SiH₂^-	silicon dihydride anion	²B₁	C_2v
140	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
141	GeH₂	germylene	¹A₁	C_2v
142	GeH₂^-	germylene anion	²B₁	C_2v
143	CH₃	Methyl radical	²A₁	D_3h
144	CH₃^-	methyl anion	¹A₁	C_3v
145	CH₃⁺	methyl cation	¹A₁^'	D_3h
146	SiH₃	Silyl radical	²A₁	C_3v
147	SiH₃^-	Silyl anion	¹A₁	C_3v
148	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
149	GeH₃	Germyl radical	²A₁	C_3v
150	GeH₃⁺	germyl cation	¹A₁^'	D_3h
151	CD₄	methane-d4	¹A₁	T_d
152	CH₂D₂	methane-d2	¹A₁	C_2v
153	CH₃D	methane-d	¹A₁	C_3v
154	CH₄	Methane	¹A₁	T_d
155	CH₄^-	Methane anion	²A₁	T_d
156	CH₄^-	Methane anion	²A₁	C_3v
157	CH₄⁺	Methane cation	²B₁	C_2v
158	CH₄⁺	Methane cation	²T₂	T_d
159	CH₄⁺	Methane cation	²B₂	D_2d
160	CHD₃	methane-d3	¹A₁	C_3v
161	SiH₂D₂	silane-d2
162	SiH₄	Silane	¹A₁	T_d
163	GeH₄	Germane	¹A₁	T_d
164	SiH₅⁺	Silane, protonated
165	N	Nitrogen atom	⁴S	K_h
166	N	Nitrogen atom	²D	K_h
167	N^-	Nitrogen atom anion	³S	K_h
168	N⁺	Nitrogen atom cation	³P	K_h
169	P	Phosphorus atom	⁴S	K_h
170	P^-	Phosphorus atom anion	³P	K_h
171	P⁺	Phosphorus atom cation	³P	K_h
172	V	Vanadium atom	⁴F	K_h
173	V⁺	Vanadium atom cation	⁵D	K_h
174	As	Arsenic atomic	⁴S	K_h
175	As^-	Arsenic anion	³P	K_h
176	As⁺	Arsenic cation	³P	K_h
177	NH	Imidogen	³Σ^-	C_∞v
178	NH	Imidogen	¹Σ⁺	C_∞v
179	NH^-	Imidogen anion	²Π	C_∞v
180	NH⁺	imidogen cation	²Π	C_∞v
181	PH	phosphorus monohydride	³Σ^-	C_∞v
182	PH	phosphorus monohydride	¹Δ	C_∞v
183	PH^-	phosphorus monohydride anion	²Π	C_∞v
184	PH⁺	phosphorus monohydride cation	²Π	C_∞v
185	AsH	Arsenic monohydride	³Σ	C_∞v
186	AsH	Arsenic monohydride	¹Σ	C_∞v
187	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
188	NH₂	Amino radical	²B₁	C_2v
189	NH₂^-	amino anion	¹A₁	C_2v
190	NH₂⁺	Amino cation	³B₁	C_2v
191	NH₂⁺	Amino cation	¹A₁	C_2v
192	PH₂	Phosphino radical	²B₁	C_2v
193	PH₂^-	Phosphino anion	¹A₁	C_2v
194	PH₂⁺	Phosphino cation	¹A₁	C_2v
195	AsH₂	Arsenic dihydride	²A₁	C_2v
196	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
197	NH₃	Ammonia	¹A₁	C_3v
198	NH₃^-	Ammonia anion	²A₁	C_3v
199	NH₃⁺	ammonia cation	²A₂^"	D_3h
200	PH₃	Phosphine	¹A₁	C_3v
201	PH₃⁺	Phosphine cation	²A₁	C_3v
202	AsH₃	Arsine	¹A₁	C_3v
203	AsH₃⁺	Arsine cation	²A₁	C_3v
204	AsH₄⁺	Arsonium
205	NH₄	Ammonium radical
206	NH₄⁺	ammonium cation	¹A₁	T_d
207	PH₄	Phosphoranyl radical
208	PH₄⁺	phosphonium cation
209	O	Oxygen atom	³S	K_h
210	O^-	Oxygen atom anion	²P	K_h
211	O⁺	Oxygen atom cation	⁴S	K_h
212	S	Sulfur atom	³P	K_h
213	S	Sulfur atom
214	S^-	Sulfur atom anion	²P	K_h
215	S⁺	Sulfur atom cation	⁴S	K_h
216	Se	Selenium atom	³P	K_h
217	Se^-	Selenium atom anion	²P	K_h
218	Se⁺	Selenium atom cation	⁴S	K_h
219	OH	Hydroxyl radical	²Π	C_∞v
220	OH^-	hydroxide anion	¹Σ	C_∞v
221	OH⁺	hydoxyl cation	³Σ	C_∞v
222	OH⁺	hydoxyl cation	¹Σ	C_∞v
223	HS	Mercapto radical	²Π	C_∞v
224	HS^-	mercapto anion	¹Σ	C_∞v
225	HS⁺	sulfur monohydride cation	³Σ	C_∞v
226	CrH	Chromium hydride	⁶Σ	C_∞v
227	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
228	HSe	Selenium monohydride	²Π	C_∞v
229	HSe^-	selenium monohydride anion	¹Σ	C_∞v
230	HSe⁺	selenium monohydride cation	³Σ	C_∞v
231	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
232	H₂O	Water	¹A₁	C_2v
233	H₂O^-	water anion	²A₁	C_2v
234	H₂O^-	water anion	²A^'	C_s
235	H₂O⁺	water cation	²B₁	C_2v
236	HDO	Water-d1	¹A₁	C_2v
237	H₂S	Hydrogen sulfide	¹A₁	C_2v
238	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
239	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
240	H₂Se	Hydrogen selenide	¹A₁	C_2v
241	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
242	H₃O⁺	hydronium cation	¹A₁	C_3v
243	H₃S⁺	Sulfonium cation	¹A₁	C_3v
244	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
245	F	Fluorine atom	²P	K_h
246	F^-	Fluorine atom anion	¹S	K_h
247	F⁺	Fluorine atom cation	³S	K_h
248	F⁺	Fluorine atom cation	¹D	K_h
249	Cl	Chlorine atom	²P	K_h
250	Cl^-	Chlorine atom anion	¹S	K_h
251	Cl⁺	Chlorine atom cation	³P	K_h
252	Cl⁺	Chlorine atom cation	¹D	K_h
253	Br	Bromine atom	²P	K_h
254	Br^-	Bromine atom anion	¹S	K_h
255	Br⁺	Bromine atom cation	³P	K_h
256	DF	Hydrofluoric acid-d	¹Σ	C_∞v
257	HF	Hydrogen fluoride	¹Σ	C_∞v
258	HF^-	hydrogen fluoride anion	²Σ	C_∞v
259	HF⁺	hydrogen fluoride cation	²Π	C_∞v
260	HCl	Hydrogen chloride	¹Σ	C_∞v
261	HCl^-	hydrogen chloride anion	²Σ	C_∞v
262	HCl⁺	hydrogen chloride cation	²Π	C_∞v
263	HBr	hydrogen bromide	¹Σ	C_∞v
264	HBr^-	hydrogen bromide anion	²Σ	C_∞v
265	HBr⁺	hydrogen bromide cation	²Π	C_∞v
266	HI	Hydrogen iodide	¹Σ	C_∞v
267	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
268	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
269	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
270	Ne	Neon atom	¹S	K_h
271	Ne	Neon atom
272	Ne^-	Neon atom anion	²S	K_h
273	Ne⁺	Neon atom cation	²P	K_h
274	Ar	Argon atom	¹S	K_h
275	Ar^-	Argon atom anion	²S	K_h
276	Ar⁺	Argon atom cation	²P	K_h
277	Kr	Krypton atom	¹S	K_h
278	Kr⁺	Krypton cation	²P	K_h
279	HeLi⁺	Helium Lithium cation
280	NeH	neon hydrogen	²Σ	C_∞v
281	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
282	ArH⁺	Argon hydride cation	¹Σ	C_∞v
283	KrH⁺	Protonated Krypton	¹Σ	C_∞v
284	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
285	Li₂	Lithium diatomic	¹Σ_g	D_∞v
286	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
287	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
288	NaLi	lithium sodium	¹Σ	C_∞v
289	NaLi^-	lithium sodium anion	²Σ	C_∞v
290	NaLi⁺	lithium sodium cation	²Σ	C_∞v
291	LiK	Lithium Potassium	¹Σ	C_∞v
292	Na₂	Sodium diatomic	¹Σ_g	D_∞h
293	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
294	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
295	NaK	Sodium Potassium	¹Σ	C_∞v
296	NaK⁺	Sodium Potassium diatomic cation		1
297	K₂	Potassium diatomic	¹Σ_g	D_∞h
298	Cu₂	Copper diatomic	¹Σ_g	D_∞h
299	LiBe	Lithium Beryllium	²Σ	C_∞v
300	LiMg	Lithium magnesium	²Σ	C_∞v
301	NaBe	Sodium Beryllium	²Σ	C_∞v
302	NaMg	Sodium Magnesium	²Σ	C_∞v
303	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
304	Be₂	Beryllium diatomic	³Π_g	D_∞h
305	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
306	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
307	BeMg	Beryllium Magnesium	¹Σ	C_∞v
308	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
309	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
310	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
311	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
312	LiB	Lithium boride	³Π	C_∞v
313	LiAl	Lithium Aluminum
314	NaAl	Sodium aluminum	¹Σ	C_∞v
315	BeB	Beryllium monoboride	²Π	C_∞v
316	B₂	Boron diatomic	³Σ_g	D_∞h
317	B₂	Boron diatomic	¹Σ_g	D_∞h
318	B₂	Boron diatomic	⁵Σ_u	D_∞h
319	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
320	B₂⁺	Boron diatomic cation	²Π	D_∞h
321	BAl	Boron Aluminum	³Σ	C_∞v
322	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
323	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
324	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
325	BGa	Boron Gallium	³Σ	C_∞v
326	AlGa	Aluminum Gallium	³Σ	C_∞v
327	AlGa	Aluminum Gallium	¹Σ	C_∞v
328	Ga₂	Gallium diatomic	³P_iu
329	HBBH	Diborane(2)	³Σ_G	D_∞h
330	LiBH₄	Lithium borohydride	¹A₁	C_3v
331	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
332	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
333	B₂H₆	Diborane	¹A_g	D_2h
334	B₂H₆⁺	Diborane cation
335	Al₂H₆	dialane	¹A_G	D_2h
336	Ga₂H₆	digallane	¹A_G	D_2h
337	LiC	Lithium Carbide	⁴Σ	C_∞v
338	BeC	Beryllium Carbide	³Σ^-	C_∞v
339	BeC	Beryllium Carbide
340	CaC	Calcium monocarbide
341	BC	boron monocarbide	⁴Σ^-	C_∞v
342	BC	boron monocarbide	²Π	C_∞v
343	BC^-	boron monocarbide anion	³Π_u	C_∞v
344	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
345	BC⁺	boron monocarbide cation	³Σ	C_∞v
346	BC⁺	boron monocarbide cation	¹Σ	C_∞v
347	AlC	Aluminum carbide	⁴Σ	C_∞v
348	BSi	Boron silicide	⁴Σ	C_∞v
349	BSi	Boron silicide	²Σ	C_∞v
350	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
351	C₂	Carbon diatomic	³Π_u	D_∞h
352	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
353	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
354	C₂⁺	carbon diatomic cation	²Π	D_∞h
355	SiC	silicon monocarbide	³Σ	C_∞v
356	SiC	silicon monocarbide	¹Σ	C_∞v
357	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
358	SiC⁺	silicon monocarbide cation	²Π	C_∞v
359	Si₂	Silicon diatomic	³Σ_g	D_∞h
360	Si₂	Silicon diatomic	¹Σ_g	D_∞h
361	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
362	Si₂⁺	silcon diatomic cation	²Π	D_∞h
363	GeC	Germanium monocarbide	¹Σ	C_∞v
364	GeC	Germanium monocarbide
365	SiGe	Silicon Germanium
366	Ge₂	Germanium diatomic	³Σ_g	D_∞h
367	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
368	C₂H	Ethynyl radical	²Σ	C_∞v
369	C₂H^-	Ethynyl anion	¹Σ	C_∞v
370	C₂H⁺	Ethynyl cation	³Π	C_∞v
371	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
372	ZnCH₂	Zinc methylene	³B₁	C_2v
373	ZnCH₂	Zinc methylene	¹A₁	C_2v
374	ZnCH₂	Zinc methylene	¹A^'	C_s
375	C₂H₂	Acetylene	¹Σ_g	D_∞h
376	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
377	C₂H₂⁺	acetylene cation
378	CCH₂	vinylidene	¹A₁	C_2v
379	CCH₂	vinylidene	³B₂	C_2v
380	H₂CC^-	vinylidene anion
381	HCCH^-	acetylene anion
382	HCCH^-	acetylene anion
383	Si₂H₂	disilyne
384	Si₂H₂	disilyne
385	Si₂H₂	disilyne
386	Si₂H₂	disilyne
387	CH₃Li	methyl lithium	¹A₁	C_3v
388	CuCH₃	monomethyl copper	¹A₁	C_3v
389	ZnCH₃	Zinc monomethyl	²A₁	C_3v
390	CH₂BH	methyleneborane	¹A₁	C_2v
391	C₂H₃	vinyl	²A^'	C_s
392	C₂H₃^-	vinyl anion	¹A^'	C_s
393	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
394	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
395	C₂H₄	Ethylene	¹A_g	D_2h
396	C₂H₄^-	Ethylene anion	²B_2g	D_2h
397	C₂H₄^-	Ethylene anion	²A_g	C_2h
398	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
399	C₂H₄⁺	Ethylene cation	²B₃	D₂
400	CH₃CH	methylmethylene	³A^"	C_s
401	Si₂H₄	Disilene
402	Si₂H₄	Disilene
403	Si₂H₄	Disilene
404	CH₃BH₂	methylborane	¹A^'	C_s
405	C₂H₅	Ethyl radical	²A^'	C_s
406	C₂H₅^-	Ethyl anion	¹A^'	C_s
407	C₂H₆	Ethane	¹A_1g	D_3d
408	C₂H₆	Ethane	¹A₁^'	D_3h
409	C₂H₆⁺	ethane cation	²B_g	C_2h
410	C₂H₆⁺	ethane cation	²A_g	C_i
411	CH₃SiH₃	methyl silane	¹A₁	C₃
412	Si₂H₆	disilane	¹E_u	D_3d
413	GeH₃CH₃	methyl germane	¹A₁	C_3v
414	C₂H₇⁺	Ethane, protonated	¹A	C₂
415	LiN	Lithium Nitride	³Σ	C_∞v
416	LiN	Lithium Nitride	¹Σ	C_∞v
417	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
418	LiP	Lithium monophosphide
419	LiP	Lithium monophosphide
420	BeN	Beryllium mononitride	⁴Σ	C_∞v
421	BeN	Beryllium mononitride	²Π	C_∞v
422	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
423	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
424	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
425	MgN	Magnesium Nitride
426	MgN	Magnesium Nitride
427	BN^-	boron nitride anion	²Σ	C_∞v
428	AlN^-	aluminum mononitride anion	²Σ	C_∞v
429	AlN⁺	aluminum mononitride cation	²Π	C_∞v
430	BP	Boron monophosphide	³Π	C_∞v
431	BP	Boron monophosphide	¹Σ	C_∞v
432	AlP	Aluminum monophosphide	³Σ	C_∞v
433	AlP	Aluminum monophosphide	³Π	C_∞v
434	AlP	Aluminum monophosphide	¹Σ	C_∞v
435	GaN	Gallium mononitride	³Π	C_∞v
436	GaN	Gallium mononitride	¹Σ	C_∞v
437	GaP	Gallium monophosphide	³Σ	C_∞v
438	GaP	Gallium monophosphide	¹Σ	C_∞v
439	GaAs	Gallium arsenide	³Π
440	GaAs	Gallium arsenide	¹Σ
441	BN	boron nitride	³Π	C_∞v
442	BN	boron nitride	¹Σ	C_∞v
443	AlN	Aluminum nitride	³Π_i	C_∞v
444	AlN	Aluminum nitride	¹Σ	C_∞v
445	CN	Cyano radical	²Σ	C_∞v
446	CN^-	cyanide anion	¹Σ	C_∞v
447	CN⁺	Cyano cation	¹Σ	C_∞v
448	CP	Carbon monophosphide	²Σ	C_∞v
449	CP^-	carbon monophosphide anion	¹Σ	C_∞v
450	CP⁺	carbon monophosphide cation	³Σ	C_∞v
451	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
452	SiN	Silicon nitride	²Σ	C_∞v
453	SiN^-	silicon mononitride anion	¹Σ	C_∞v
454	SiN⁺	silicon mononitride cation	³Π	C_∞v
455	SiP	Silicon monophosphide	²Π	C_∞v
456	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
457	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
458	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
459	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
460	N₂	Nitrogen diatomic
461	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
462	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
463	PN	Phosphorus mononitride	¹Σ	C_∞v
464	PN^-	phosphorus nitride anion	²Π	C_∞v
465	PN⁺	phosphorus nitride cation	²Π	C_∞v
466	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
467	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
468	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
469	AsN	Arsenic mononitride	¹Σ	C_∞v
470	AsP	Arsenic monophosphide	¹Σ	C_∞v
471	As₂	Arsenic diatomic	¹Σ_g	D_∞h
472	HNC	hydrogen isocyanide	¹Σ	C_∞v
473	HCN	Hydrogen cyanide	¹Σ	C_∞v
474	HCN^-	Hydrogen cyanide anion	²A^'	C_s
475	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
476	HNC⁺	hydrogen isocyanide cation
477	HCP	Phosphaethyne	¹Σ	C_∞v
478	HCP⁺	Phosphaethyne cation
479	NNH	Dinitrogen monohydride	²A^'	C_s
480	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
481	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
482	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
483	LiNH₂	lithium amide
484	HBNH	Boranimine	¹Σ	C_∞v
485	CNH₂	Aminomethylidyne radical	²B₂	C_2v
486	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
487	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
488	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
489	HCNH	methyleneazane	²A^'	CS cis
490	HCNH	methyleneazane	²A^'	CS trans
491	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
492	H₂NN	Isodiazene
493	N₂H₂	(E)-diazene	¹A_g	C_2h
494	N₂H₂	(Z)-Diazene	¹A₁	C_2v
495	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
496	CH₂NH	Methanimine	¹A^'	C_s
497	CH₂NH⁺	Methanimine cation
498	CHNH₂	aminomethylene
499	CHNH₂⁺	Aminocarbene cation
500	CH₂PH	Phosphaethene	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

100

AlH₃^-

aluminum trihydride anion

C_3v

101

AlH₃⁺

aluminum trihydride cation

²E

D_3h

102

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

103

ScH₃

Scandium trihydride

¹A₁^'

D_3h

104

ScH₃

Scandium trihydride

¹A₁

C_3v

105

GaH₃

Gallium trihydride

¹A₁^'

D_3h

106

BH₄

borohydride

²B₂

C_2v

107

BH₄^-

borohydride anion

¹A₁

T_d

108

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

109

Carbon atom

³P₀

K_h

110

Carbon atom

³P₁

K_h

111

C^-

Carbon atom anion

⁴S

K_h

112

C^-

Carbon atom anion

²D

K_h

113

C⁺

Carbon atom cation

²P

K_h

114

Silicon atom

³P

K_h

115

Silicon atom

¹S

K_h

116

Si^-

Silicon atom anion

⁴S

K_h

117

Si⁺

Silicon atom cation

²P

K_h

118

Titanium atom

³F

K_h

119

Germanium atom

³P

K_h

120

Ge^-

Germanium anion

⁴S

K_h

121

Ge⁺

Germanium cation

²P

K_h

122

Methylidyne

²Π_1/2

C_∞v

123

Methylidyne

⁴Σ^-

C_∞v

124

CH^-

methylidyne anion

³Σ

C_∞v

125

CH⁺

Methylidyne cation

¹Σ

C_∞v

126

SiH

Silylidyne

²Π

C_∞v

127

SiH^-

silicon monohydride anion

³Σ

C_∞v

128

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

129

GeH

germylidene

²Π

C_∞v

130

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

131

CH₂

Methylene

³B₁

C_2v

132

CH₂

Methylene

³Σ_G

D_∞h

133

CH₂

Methylene

¹A₁

C_2v

134

CH₂^-

methylene anion

²B₁

C_2v

135

CH₂⁺

methylene cation

²A₁

C_2v

136

CH₂⁺

methylene cation

²Π

D_∞h

137

SiH₂

silicon dihydride

¹A₁

C_2v

138

SiH₂

silicon dihydride

³B₁

C_2v

139

SiH₂^-

silicon dihydride anion

²B₁

C_2v

140

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

141

GeH₂

germylene

¹A₁

C_2v

142

GeH₂^-

germylene anion

²B₁

C_2v

143

CH₃

Methyl radical

²A₁

D_3h

144

CH₃^-

methyl anion

¹A₁

C_3v

145

CH₃⁺

methyl cation

¹A₁^'

D_3h

146

SiH₃

Silyl radical

²A₁

C_3v

147

SiH₃^-

Silyl anion

¹A₁

C_3v

148

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

149

GeH₃

Germyl radical

²A₁

C_3v

150

GeH₃⁺

germyl cation

¹A₁^'

D_3h

151

CD₄

methane-d4

¹A₁

T_d

152

CH₂D₂

methane-d2

¹A₁

C_2v

153

CH₃D

methane-d

¹A₁

C_3v

154

CH₄

Methane

¹A₁

T_d

155

CH₄^-

Methane anion

²A₁

T_d

156

CH₄^-

Methane anion

²A₁

C_3v

157

CH₄⁺

Methane cation

²B₁

C_2v

158

CH₄⁺

Methane cation

²T₂

T_d

159

CH₄⁺

Methane cation

²B₂

D_2d

160

CHD₃

methane-d3

¹A₁

C_3v

161

SiH₂D₂

silane-d2

162

SiH₄

Silane

¹A₁

T_d

163

GeH₄

Germane

¹A₁

T_d

164

SiH₅⁺

Silane, protonated

165

Nitrogen atom

⁴S

K_h

166

Nitrogen atom

²D

K_h

167

N^-

Nitrogen atom anion

³S

K_h

168

N⁺

Nitrogen atom cation

³P

K_h

169

Phosphorus atom

⁴S

K_h

170

P^-

Phosphorus atom anion

³P

K_h

171

P⁺

Phosphorus atom cation

³P

K_h

172

Vanadium atom

⁴F

K_h

173

V⁺

Vanadium atom cation

⁵D

K_h

174

Arsenic atomic

⁴S

K_h

175

As^-

Arsenic anion

³P

K_h

176

As⁺

Arsenic cation

³P

K_h

177

Imidogen

³Σ^-

C_∞v

178

Imidogen

¹Σ⁺

C_∞v

179

NH^-

Imidogen anion

²Π

C_∞v

180

NH⁺

imidogen cation

²Π

C_∞v

181

phosphorus monohydride

³Σ^-

C_∞v

182

phosphorus monohydride

¹Δ

C_∞v

183

PH^-

phosphorus monohydride anion

²Π

C_∞v

184

PH⁺

phosphorus monohydride cation

²Π

C_∞v

185

AsH

Arsenic monohydride

³Σ

C_∞v

186

AsH

Arsenic monohydride

¹Σ

C_∞v

187

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

188

NH₂

Amino radical

²B₁

C_2v

189

NH₂^-

amino anion

¹A₁

C_2v

190

NH₂⁺

Amino cation

³B₁

C_2v

191

NH₂⁺

Amino cation

¹A₁

C_2v

192

PH₂

Phosphino radical

²B₁

C_2v

193

PH₂^-

Phosphino anion

¹A₁

C_2v

194

PH₂⁺

Phosphino cation

¹A₁

C_2v

195

AsH₂

Arsenic dihydride

²A₁

C_2v

196

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

197

NH₃

Ammonia

¹A₁

C_3v

198

NH₃^-

Ammonia anion

²A₁

C_3v

199

NH₃⁺

ammonia cation

²A₂^"

D_3h

200

PH₃

Phosphine

¹A₁

C_3v

201

PH₃⁺

Phosphine cation

²A₁

C_3v

202

AsH₃

Arsine

¹A₁

C_3v

203

AsH₃⁺

Arsine cation

²A₁

C_3v

204

AsH₄⁺

Arsonium

205

NH₄

Ammonium radical

206

NH₄⁺

ammonium cation

¹A₁

T_d

207

PH₄

Phosphoranyl radical

208

PH₄⁺

phosphonium cation

209

Oxygen atom

³S

K_h

210

O^-

Oxygen atom anion

²P

K_h

211

O⁺

Oxygen atom cation

⁴S

K_h

212

Sulfur atom

³P

K_h

213

Sulfur atom

214

S^-

Sulfur atom anion

²P

K_h

215

S⁺

Sulfur atom cation

⁴S

K_h

216

Selenium atom

³P

K_h

217

Se^-

Selenium atom anion

²P

K_h

218

Se⁺

Selenium atom cation

⁴S

K_h

219

Hydroxyl radical

²Π

C_∞v

220

OH^-

hydroxide anion

¹Σ

C_∞v

221

OH⁺

hydoxyl cation

³Σ

C_∞v

222

OH⁺

hydoxyl cation

¹Σ

C_∞v

223

Mercapto radical

²Π

C_∞v

224

HS^-

mercapto anion

¹Σ

C_∞v

225

HS⁺

sulfur monohydride cation

³Σ

C_∞v

226

CrH

Chromium hydride

⁶Σ

C_∞v

227

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

228

HSe

Selenium monohydride

²Π

C_∞v

229

HSe^-

selenium monohydride anion

¹Σ

C_∞v

230

HSe⁺

selenium monohydride cation

³Σ

C_∞v

231

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

232

H₂O

Water

¹A₁

C_2v

233

H₂O^-

water anion

²A₁

C_2v

234

H₂O^-

water anion

²A^'

C_s

235

H₂O⁺

water cation

²B₁

C_2v

236

HDO

Water-d1

¹A₁

C_2v

237

H₂S

Hydrogen sulfide

¹A₁

C_2v

238

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

239

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

240

H₂Se

Hydrogen selenide

¹A₁

C_2v

241

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

242

H₃O⁺

hydronium cation

¹A₁

C_3v

243

H₃S⁺

Sulfonium cation

¹A₁

C_3v

244

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

245

Fluorine atom

²P

K_h

246

F^-

Fluorine atom anion

¹S

K_h

247

F⁺

Fluorine atom cation

³S

K_h

248

F⁺

Fluorine atom cation

¹D

K_h

249

Chlorine atom

²P

K_h

250

Cl^-

Chlorine atom anion

¹S

K_h

251

Cl⁺

Chlorine atom cation

³P

K_h

252

Cl⁺

Chlorine atom cation

¹D

K_h

253

Bromine atom

²P

K_h

254

Br^-

Bromine atom anion

¹S

K_h

255

Br⁺

Bromine atom cation

³P

K_h

256

Hydrofluoric acid-d

¹Σ

C_∞v

257

Hydrogen fluoride

¹Σ

C_∞v

258

HF^-

hydrogen fluoride anion

²Σ

C_∞v

259

HF⁺

hydrogen fluoride cation

²Π

C_∞v

260

HCl

Hydrogen chloride

¹Σ

C_∞v

261

HCl^-

hydrogen chloride anion

²Σ

C_∞v

262

HCl⁺

hydrogen chloride cation

²Π

C_∞v

263

HBr

hydrogen bromide

¹Σ

C_∞v

264

HBr^-

hydrogen bromide anion

²Σ

C_∞v

265

HBr⁺

hydrogen bromide cation

²Π

C_∞v

266

Hydrogen iodide

¹Σ

C_∞v

267

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

268

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

269

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

270

Neon atom

¹S

K_h

271

Neon atom

272

Ne^-

Neon atom anion

²S

K_h

273

Ne⁺

Neon atom cation

²P

K_h

274

Argon atom

¹S

K_h

275

Ar^-

Argon atom anion

²S

K_h

276

Ar⁺

Argon atom cation

²P

K_h

277

Krypton atom

¹S

K_h

278

Kr⁺

Krypton cation

²P

K_h

279

HeLi⁺

Helium Lithium cation

280

NeH

neon hydrogen

²Σ

C_∞v

281

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

282

ArH⁺

Argon hydride cation

¹Σ

C_∞v

283

KrH⁺

Protonated Krypton

¹Σ

C_∞v

284

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

285

Li₂

Lithium diatomic

¹Σ_g

D_∞v

286

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

287

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

288

NaLi

lithium sodium

¹Σ

C_∞v

289

NaLi^-

lithium sodium anion

²Σ

C_∞v

290

NaLi⁺

lithium sodium cation

²Σ

C_∞v

291

LiK

Lithium Potassium

¹Σ

C_∞v

292

Na₂

Sodium diatomic

¹Σ_g

D_∞h

293

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

294

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

295

NaK

Sodium Potassium

¹Σ

C_∞v

296

NaK⁺

Sodium Potassium diatomic cation

297

K₂

Potassium diatomic

¹Σ_g

D_∞h

298

Cu₂

Copper diatomic

¹Σ_g

D_∞h

299

LiBe

Lithium Beryllium

²Σ

C_∞v

300

LiMg

Lithium magnesium

²Σ

C_∞v

301

NaBe

Sodium Beryllium

²Σ

C_∞v

302

NaMg

Sodium Magnesium

²Σ

C_∞v

303

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

304

Be₂

Beryllium diatomic

³Π_g

D_∞h

305

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

306

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

307

BeMg

Beryllium Magnesium

¹Σ

C_∞v

308

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

309

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

310

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

311

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

312

LiB

Lithium boride

³Π

C_∞v

313

LiAl

Lithium Aluminum

314

NaAl

Sodium aluminum

¹Σ

C_∞v

315

BeB

Beryllium monoboride

²Π

C_∞v

316

B₂

Boron diatomic

³Σ_g

D_∞h

317

B₂

Boron diatomic

¹Σ_g

D_∞h

318

B₂

Boron diatomic

⁵Σ_u

D_∞h

319

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

320

B₂⁺

Boron diatomic cation

²Π

D_∞h

321

BAl

Boron Aluminum

³Σ

C_∞v

322

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

323

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

324

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

325

BGa

Boron Gallium

³Σ

C_∞v

326

AlGa

Aluminum Gallium

³Σ

C_∞v

327

AlGa

Aluminum Gallium

¹Σ

C_∞v

328

Ga₂

Gallium diatomic

³P_iu

329

HBBH

Diborane(2)

³Σ_G

D_∞h

330

LiBH₄

Lithium borohydride

¹A₁

C_3v

331

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

332

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

333

B₂H₆

Diborane

¹A_g

D_2h

334

B₂H₆⁺

Diborane cation

335

Al₂H₆

dialane

¹A_G

D_2h

336

Ga₂H₆

digallane

¹A_G

D_2h

337

LiC

Lithium Carbide

⁴Σ

C_∞v

338

BeC

Beryllium Carbide

³Σ^-

C_∞v

339

BeC

Beryllium Carbide

340

CaC

Calcium monocarbide

341

boron monocarbide

⁴Σ^-

C_∞v

342

boron monocarbide

²Π

C_∞v

343

BC^-

boron monocarbide anion

³Π_u

C_∞v

344

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

345

BC⁺

boron monocarbide cation

³Σ

C_∞v

346

BC⁺

boron monocarbide cation

¹Σ

C_∞v

347

AlC

Aluminum carbide

⁴Σ

C_∞v

348

BSi

Boron silicide

⁴Σ

C_∞v

349

BSi

Boron silicide

²Σ

C_∞v

350

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

351

C₂

Carbon diatomic

³Π_u

D_∞h

352

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

353

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

354

C₂⁺

carbon diatomic cation

²Π

D_∞h

355

SiC

silicon monocarbide

³Σ

C_∞v

356

SiC

silicon monocarbide

¹Σ

C_∞v

357

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

358

SiC⁺

silicon monocarbide cation

²Π

C_∞v

359

Si₂

Silicon diatomic

³Σ_g

D_∞h

360

Si₂

Silicon diatomic

¹Σ_g

D_∞h

361

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

362

Si₂⁺

silcon diatomic cation

²Π

D_∞h

363

GeC

Germanium monocarbide

¹Σ

C_∞v

364

GeC

Germanium monocarbide

365

SiGe

Silicon Germanium

366

Ge₂

Germanium diatomic

³Σ_g

D_∞h

367

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

368

C₂H

Ethynyl radical

²Σ

C_∞v

369

C₂H^-

Ethynyl anion

¹Σ

C_∞v

370

C₂H⁺

Ethynyl cation

³Π

C_∞v

371

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

372

ZnCH₂

Zinc methylene

³B₁

C_2v

373

ZnCH₂

Zinc methylene

¹A₁

C_2v

374

ZnCH₂

Zinc methylene

¹A^'

C_s

375

C₂H₂

Acetylene

¹Σ_g

D_∞h

376

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

377

C₂H₂⁺

acetylene cation

378

CCH₂

vinylidene

¹A₁

C_2v

379

CCH₂

vinylidene

³B₂

C_2v

380

H₂CC^-

vinylidene anion

381

HCCH^-

acetylene anion

382

HCCH^-

acetylene anion

383

Si₂H₂

disilyne

384

Si₂H₂

disilyne

385

Si₂H₂

disilyne

386

Si₂H₂

disilyne

387

CH₃Li

methyl lithium

¹A₁

C_3v

388

CuCH₃

monomethyl copper

¹A₁

C_3v

389

ZnCH₃

Zinc monomethyl

²A₁

C_3v

390

CH₂BH

methyleneborane

¹A₁

C_2v

391

C₂H₃

vinyl

²A^'

C_s

392

C₂H₃^-

vinyl anion

¹A^'

C_s

393

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

394

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

395

C₂H₄

Ethylene

¹A_g

D_2h

396

C₂H₄^-

Ethylene anion

²B_2g

D_2h

397

C₂H₄^-

Ethylene anion

²A_g

C_2h

398

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

399

C₂H₄⁺

Ethylene cation

²B₃

D₂

400

CH₃CH

methylmethylene

³A^"

C_s

401

Si₂H₄

Disilene

402

Si₂H₄

Disilene

403

Si₂H₄

Disilene

404

CH₃BH₂

methylborane

¹A^'

C_s

405

C₂H₅

Ethyl radical

²A^'

C_s

406

C₂H₅^-

Ethyl anion

¹A^'

C_s

407

C₂H₆

Ethane

¹A_1g

D_3d

408

C₂H₆

Ethane

¹A₁^'

D_3h

409

C₂H₆⁺

ethane cation

²B_g

C_2h

410

C₂H₆⁺

ethane cation

²A_g

C_i

411

CH₃SiH₃

methyl silane

¹A₁

C₃

412

Si₂H₆

disilane

¹E_u

D_3d

413

GeH₃CH₃

methyl germane

¹A₁

C_3v

414

C₂H₇⁺

Ethane, protonated

¹A

C₂

415

LiN

Lithium Nitride

³Σ

C_∞v

416

LiN

Lithium Nitride

¹Σ

C_∞v

417

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

418

LiP

Lithium monophosphide

419

LiP

Lithium monophosphide

420

BeN

Beryllium mononitride

⁴Σ

C_∞v

421

BeN

Beryllium mononitride

²Π

C_∞v

422

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

423

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

424

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

425

MgN

Magnesium Nitride

426

MgN

Magnesium Nitride

427

BN^-

boron nitride anion

²Σ

C_∞v

428

AlN^-

aluminum mononitride anion

²Σ

C_∞v

429

AlN⁺

aluminum mononitride cation

²Π

C_∞v

430

Boron monophosphide

³Π

C_∞v

431

Boron monophosphide

¹Σ

C_∞v

432

AlP

Aluminum monophosphide

³Σ

C_∞v

433

AlP

Aluminum monophosphide

³Π

C_∞v

434

AlP

Aluminum monophosphide

¹Σ

C_∞v

435

GaN

Gallium mononitride

³Π

C_∞v

436

GaN

Gallium mononitride

¹Σ

C_∞v

437

GaP

Gallium monophosphide

³Σ

C_∞v

438

GaP

Gallium monophosphide

¹Σ

C_∞v

439

GaAs

Gallium arsenide

³Π

440

GaAs

Gallium arsenide

¹Σ

441

boron nitride

³Π

C_∞v

442

boron nitride

¹Σ

C_∞v

443

AlN

Aluminum nitride

³Π_i

C_∞v

444

AlN

Aluminum nitride

¹Σ

C_∞v

445

Cyano radical

²Σ

C_∞v

446

CN^-

cyanide anion

¹Σ

C_∞v

447

CN⁺

Cyano cation

¹Σ

C_∞v

448

Carbon monophosphide

²Σ

C_∞v

449

CP^-

carbon monophosphide anion

¹Σ

C_∞v

450

CP⁺

carbon monophosphide cation

³Σ

C_∞v

451

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

452

SiN

Silicon nitride

²Σ

C_∞v

453

SiN^-

silicon mononitride anion

¹Σ

C_∞v

454

SiN⁺

silicon mononitride cation

³Π

C_∞v

455

SiP

Silicon monophosphide

²Π

C_∞v

456

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

457

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

458

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

459

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

460

N₂

Nitrogen diatomic

461

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

462

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

463

Phosphorus mononitride

¹Σ

C_∞v

464

PN^-

phosphorus nitride anion

²Π

C_∞v

465

PN⁺

phosphorus nitride cation

²Π

C_∞v

466

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

467

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

468

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

469

AsN

Arsenic mononitride

¹Σ

C_∞v

470

AsP

Arsenic monophosphide

¹Σ

C_∞v

471

As₂

Arsenic diatomic

¹Σ_g

D_∞h

472

HNC

hydrogen isocyanide

¹Σ

C_∞v

473

HCN

Hydrogen cyanide

¹Σ

C_∞v

474

HCN^-

Hydrogen cyanide anion

²A^'

C_s

475

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

476

HNC⁺

hydrogen isocyanide cation

477

HCP

Phosphaethyne

¹Σ

C_∞v

478

HCP⁺

Phosphaethyne cation

479

NNH

Dinitrogen monohydride

²A^'

C_s

480

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

481

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

482

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

483

LiNH₂

lithium amide

484

HBNH

Boranimine

¹Σ

C_∞v

485

CNH₂

Aminomethylidyne radical

²B₂

C_2v

486

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

487

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

488

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

489

HCNH

methyleneazane

²A^'

CS cis

490

HCNH

methyleneazane

²A^'

CS trans

491

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

492

H₂NN

Isodiazene

493

N₂H₂

(E)-diazene

¹A_g

C_2h

494

N₂H₂

(Z)-Diazene

¹A₁

C_2v

495

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

496

CH₂NH

Methanimine

¹A^'

C_s

497

CH₂NH⁺

Methanimine cation

498

CHNH₂

aminomethylene

499

CHNH₂⁺

Aminocarbene cation

500

CH₂PH

Phosphaethene

¹A^'

C_s

501

BH₂NH₂

Boranamine

502

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

503

N₂H₄

Hydrazine

¹A

C₂

504

N₂H₄⁺

hydrazine cation

²A_G

C_2h

505

CH₃NH₂

methyl amine

¹A^'

C_s

506

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

507

CH₃PH₂

Methyl phosphine

¹A^'

C_s

508

SiH₃NH₂

Silane, amino

509

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

510

BH₃PH₃

borane phosphine

511

BH₃NH₃

borane ammonia

¹A₁

C_3v

512

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

513

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

514

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

515

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

516

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

517

N₂H₇⁺

ammonia ammonium dimer

518

LiO

lithium oxide

²Σ

C_∞v

519

LiO^-

lithium oxide anion

³Σ

C_∞v

520

LiO⁺

lithium oxide cation

³Σ

C_∞v

521

LiO⁺

lithium oxide cation

¹Σ

C_∞v

522

LiS

Lithium monosulfide

²Π

C_∞v

523

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

524

NaO

sodium monoxide

²Σ

C_∞v

525

NaO⁺

sodium oxide cation

³Σ

C_∞v

526

Potassium monoxide

²Σ

C_∞v

527

KO⁺

Potassium monoxide cation

³Σ

C_∞v

528

NaS

Sodium sulfide

²Π

C_∞v

529

LiSe

Lithium monoselenide

530

BeO

beryllium oxide

¹Σ

C_∞v

531

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

532

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

533

BeS

beryllium sulfide

¹Σ

C_∞v

534

MgO

magnesium oxide

¹Σ⁺

C_∞v

535

MgO⁺

magnesium oxide cation

²Π

C_∞v

536

CaO

Calcium monoxide

¹Σ

C_∞v

537

MgS

magnesium sulfide

¹Σ

C_∞v

538

MgS^-

magnesium sulfide anion

²Σ

C_∞v

539

MgS⁺

magnesium sulfide cation

²Π

C_∞v

540

CaS

Calcium sulfide

¹Σ

C_∞v

541

ZnO

zinc monoxide

¹Σ

C_∞v

542

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

543

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

544

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

545

boron monoxide

²Σ

C_∞v

546

BO^-

boron monoxide anion

¹Σ

C_∞v

547

AlO

Aluminum monoxide

²Σ

C_∞v

548

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

549

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

550

boron sulfide

²Σ

C_∞v

551

BS^-

boron monosulfide anion

¹Σ

C_∞v

552

BS⁺

boron monosulfide cation

¹Σ

C_∞v

553

AlS

Aluminum sulfide

²Σ

C_∞v

554

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

555

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

556

ScO

Scandium monoxide

²Σ

C_∞v

557

GaO

Gallium monoxide

²Σ

C_∞v

558

GaS

Gallium monosulfide

559

BO⁺

boron monoxide cation

¹Σ

C_∞v

560

Carbon monoxide

¹Σ

C_∞v

561

Carbon monoxide

³Π

C_∞v

562

CO^-

carbon monoxide anion

²Π

C_∞v

563

CO⁺

carbon monoxide cation

²Σ

C_∞v

564

carbon monosulfide

¹Σ

C_∞v

565

CS^-

carbon monosulfide anion

²Π

C_∞v

566

CS⁺

carbon monosulfide cation

²Σ

C_∞v

567

SiO

Silicon monoxide

¹Σ

C_∞v

568

SiO^-

silicon monoxide anion

²Π

C_∞v

569

SiO⁺

silicon monoxide cation

²Σ

C_∞v

570

SiS

silicon monosulfide

¹Σ

C_∞v

571

SiS^-

silicon monosulfide anion

²Π

C_∞v

572

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

573

TiO

Titanium monoxide

³Δ

C_∞v

574

CSe

Carbon monoselenide

¹Σ

C_∞v

575

CSe^-

Carbon monoselenide anion

²Π

C_∞v

576

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

577

GeO

Germanium monoxide

¹Σ

C_∞v

578

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

579

GeS

Germanium monosulfide

¹Σ

C_∞v

580

SiSe

Silicon Monoselenide

581

SiSe⁺

Silicon Monoselenide cation

582

GeSe

Germanium monoselenide

583

Nitric oxide

²Π

C_∞v

584

NO^-

nitric oxide anion

³Σ

C_∞v

585

NO^-

nitric oxide anion

¹Δ

C_∞v

586

NO⁺

nitric oxide cation

¹Σ

C_∞v

587

Mononitrogen monosulfide

²Π

C_∞v

588

NS^-

nitrogen sulfide anion

³Σ

C_∞v

589

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

590

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

591

Phosphorus monoxide

²Π

C_∞v

592

PO^-

phosphorus monoxide anion

³Σ

C_∞v

593

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

594

phosphorus sulfide

²Σ

C_∞v

595

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

596

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

597

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

598

Vanadium monoxide

⁴Σ^-

599

AsO

Arsenic monoxide

²Π

C_∞v

600

NSe

Nitrogen monoselenide

²Π

C_∞v

601

AsS

Arsenic monosulfide

²Π

C_∞v

602

PSe

Phosphorus monoselenide

²Π

C_∞v

603

AsSe

Arsenic monoselenide

²Π

C_∞v

604

O₂

Oxygen diatomic

³Σ_g

D_∞h

605

O₂

Oxygen diatomic

¹Δ_g

D_∞h

606

O₂^-

oxygen diatomic anion

²Π

D_∞h

607

O₂^--

dioxygen dianion

608

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

609

Sulfur monoxide

³Σ

C_∞v

610

Sulfur monoxide

¹Σ

C_∞v

611

SO^-

sulfur monoxide anion

²Π

C_∞v

612

SO⁺

sulfur monoxide cation

²Π

C_∞v

613

S₂

Sulfur diatomic

³Σ_g

D_∞h

614

S₂

Sulfur diatomic

¹Σ

D_∞h

615

S₂^-

sulfur diatomic anion

²Π

D_∞h

616

S₂⁺

sulfur diatomic cation

²Π

D_∞h

617

SeO

Selenium monoxide

³Σ

C_∞v

618

SeO

Selenium monoxide

¹?

C_∞v

619

SeO^-

selenium monoxide anion

²Π

C_∞v

620

SeO⁺

selenium monoxide cation

²Π

C_∞v

621

SeS

Selenium monosulfide

³Σ

C_∞v

622

SeS^-

selenium monosulfide anion

²Π

C_∞v

623

Se₂

Selenium diatomic

³Σ_g

D_∞h

624

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

625

Se₂^-

selenium diatomic anion

²Π

D_∞h

626

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

627

LiOH

lithium hydroxide

¹Σ

C_∞v

628

NaOH

sodium hydroxide

¹Σ

C_∞v

629

KOH

Potassium hydroxide

¹Σ

C_∞v

630

BeOH

beryllium monohydroxide

²A^'

C_s

631

BeOH

beryllium monohydroxide

²Σ

C_∞v

632

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

633

HBO

Boron hydride oxide

¹Σ

C_∞v

634

HBS

hydrogen boron sulfide

¹Σ

C_∞v

635

COH

Hydroxymethylidyne

636

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

637

HCO

Formyl radical

²A^'

C_s

638

HCO^-

formyl anion

¹A^'

C_s

639

HCO⁺

Formyl cation

¹Σ

C_∞v

640

HCS

Thioformyl radical

²A^'

C_s

641

HCS^-

Thioformyl anion

¹A^'

C_s

642

HCS⁺

Thioformyl cation

¹Σ

C_∞v

643

HNO

Nitrosyl hydride

¹A^'

C_s

644

HNO^-

Nitrosyl hydride anion

²A^"

C_s

645

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

646

NOH

Hydroxyimidogen

³A^"

C_s

647

NOH⁺

O-protonated nitric oxide

²A^'

C_s

648

HNS

Sulfur imide

¹A^'

C_s

649

HNS^-

Sulfur imide anion

²A

C_s

650

HO₂

Hydroperoxy radical

²A^"

C_s

651

HO₂^-

Hydroperoxy anion

¹A^'

C_s

652

HO₂⁺

Hydroperoxy cation

³A^"

C_s

653

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

654

HSO⁺

Sulfur Monoxide, S-protonated

655

SOH

Sulfur Hydroxide

656

SOH⁺

Sulfur Monoxide, protonated

657

HS₂

Thiosulfeno radical

²A^"

C_s

658

H₂CO

Formaldehyde

¹A₁

C_2v

659

H₂CO^-

formaldehyde anion

²A^'

C_s

660

H₂CO^-

formaldehyde anion

661

H₂CO⁺

formaldehyde cation

²B₂

C_2v

662

HOCH

hydroxycarbene

¹A^'

CS trans

663

HOCH

hydroxycarbene

¹A^'

CS cis

664

H₂CS

Thioformaldehyde

¹A₁

C_2v

665

H₂CS^-

thioformaldehyde anion

666

H₂CS^-

thioformaldehyde anion

667

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

668

H₂CSe

Selenoformaldehyde

669

H₂NO

nitroxide

²B₁

C_2v

670

H₂NO

nitroxide

²A^'

C_s

671

H₂O₂

Hydrogen peroxide

¹A

C₂

672

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

673

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

674

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

675

H₂OO

water oxide

676

HOSH

hydrogen thioperoxide

677

H₂S₂

Disulfane

¹A

C₂

678

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

679

H₂Se₂

hydrogen diselenide

680

CH₂OH

Hydroxymethyl radical

²A

C₁

681

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

682

CH₃O

Methoxy radical

²A^'

C₁

683

CH₃O^-

methoxy anion

¹A₁

C_3v

684

CH₃O⁺

Methoxy cation

³A₁

C_3v

685

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

686

NH₂OH

hydroxylamine

¹A^'

C_s

687

NH₂OH⁺

Hydroxylamine cation

688

NH₃O

Ammonia Oxide

¹A₁

C_3v

689

H₂POH

Phosphinous acid

¹A₁^'

CS trans

690

H₂POH

Phosphinous acid

¹A₁^'

CS cis

691

H₃PO

Phosphine oxide

¹A₁

C_3v

692

NH₂SH

Thiohydroxylamine

693

NH₂SH

Thiohydroxylamine

694

NH₃S

sulfidoazane

695

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

696

CH₃OH

Methyl alcohol

¹A^'

C_s

697

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

698

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

699

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

700

CH₃OH⁺

Methyl alcohol cation

²A

C₁

701

CH₃SH

Methanethiol

¹A^'

C_s

702

CH₃SH⁺

Methanethiol cation

²A^"

C_s

703

SiH₃OH

silanol

704

CH₃SeH

Methane selenol

¹A^'

C_s

705

NH₂OH₂⁺

protonated hydroxylamine

706

NH₃OH⁺

N-protonated hydroxylamine

707

H₂OH₂O

water dimer

¹A^'

C_s

708

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

709

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

710

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

711

LiF

lithium fluoride

¹Σ

C_∞v

712

LiCl

lithium chloride

¹Σ

C_∞v

713

LiCl^-

lithium chloride anion

²Σ

C_∞v

714

LiCl⁺

lithium chloride cation

²Π

C_∞v

715

NaF

sodium fluoride

¹Σ

C_∞v

716

NaF^-

sodium fluoride anion

²Σ

C_∞v

717

NaF⁺

sodium fluoride cation

²Σ

C_∞v

718

NaCl

Sodium Chloride

¹Σ

C_∞v

719

NaCl^-

sodium chloride anion

²Σ

C_∞v

720

NaCl⁺

sodium chloride cation

²Π

C_∞v

721

CuF

Copper monofluoride

¹Σ

C_∞v

722

LiBr

Lithium Bromide

¹Σ

C_∞v

723

LiBr^-

lithium bromide anion

²Σ

C_∞v

724

LiBr⁺

lithium bromide cation

²Π

C_∞v

725

CuCl

Copper monochloride

¹Σ

C_∞v

726

NaBr

Sodium Bromide

¹Σ

C_∞v

727

NaBr^-

sodium bromide anion

²Σ

C_∞v

728

NaBr⁺

sodium bromide cation

²Π

C_∞v

729

LiF^-

lithium fluoride anion

²Σ

C_∞v

730

LiF⁺

lithium fluoride cation

²Π

C_∞v

731

BeF

Beryllium monofluoride

²Σ

C_∞v

732

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

733

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

734

BeCl

beryllium monochloride

²Σ

C_∞v

735

MgF

Magnesium monofluoride

²Σ

C_∞v

736

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

737

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

738

CaF

Calcium monofluoride

²Σ

C_∞v

739

MgCl

magnesium monochloride

²Σ

C_∞v

740

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

741

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

742

CaCl

calcium monochloride

²Σ

C_∞v

743

TiCl

Titanium Monochloride

⁴Σ

C_∞v

744

ZnF

Zinc monofluoride

²Σ

C_∞v

745

ZnCl

Zinc monochloride

²Σ

C_∞v

746

CaBr

Calcium monobromide

747

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

748

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

749

Boron monofluoride

¹Σ

C_∞v

750

BF^-

Boron monofluoride anion

²Π

C_∞v

751

BF⁺

Boron monofluoride cation

²Σ

C_∞v

752

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

753

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

754

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

755

BCl

boron monochloride

¹Σ

C_∞v

756

BCl^-

boron monochloride anion

²Π

C_∞v

757

BCl⁺

boron monochloride cation

²Σ

C_∞v

758

AlCl

Aluminum monochloride

¹Σ

C_∞v

759

AlCl^-

aluminum monochloride anion

²Π

C_∞v

760

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

761

ScF

Scandium monofluoride

¹Σ

C_∞v

762

BBr

Boron monobromide

¹Σ

C_∞v

763

GaF

Gallium monofluoride

¹Σ

C_∞v

764

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

765

AlBr

Aluminum monobromide

766

GaCl

Gallium monochloride

¹Σ_G

C_∞v

767

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

768

GaBr

Gallium monobromide

769

Fluoromethylidyne

²Π

C_∞v

770

CF^-

carbon monofluoride anion

³Σ

C_∞v

771

CF^-

carbon monofluoride anion

¹Σ

C_∞v

772

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

773

CCl

carbon monochloride

²Π

C_∞v

774

CCl^-

carbon monochloride anion

³Σ

C_∞v

775

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

776

SiF

silicon monofluoride

²Π

C_∞v

777

SiF^-

silicon monofluoride anion

³Σ

C_∞v

778

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

779

SiCl

Clorosilylidyne

²Π

C_∞v

780

SiCl^-

silicon monochloride anion

³Σ

C_∞v

781

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

782

CBr

Carbon monobromide

²Π

C_∞v

783

GeF

Germanium monofluoride

²Π

C_∞v

784

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

785

GeCl

Germanium monochloride

²Π

C_∞v

786

GeCl⁺

Germanium monochloride cation

787

SiBr

Silicon monobromide

²Π

C_∞v

788

SiBr⁺

Silicon monobromide cation

789

nitrogen fluoride

³Σ

C_∞v

790

nitrogen fluoride

¹Σ

C_∞v

791

NF^-

nitrogen monofluorine anion

²Π

C_∞v

792

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

793

NCl

nitrogen monochloride

³Σ

C_∞v

794

NCl

nitrogen monochloride

¹Σ

C_∞v

795

NCl^-

nitrogen monochloride anion

²Π

C_∞v

796

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

797

phosphorus monofluoride

³Σ

C_∞v

798

phosphorus monofluoride

¹Δ

C_∞v

799

PF^-

phosphorus monofluoride anion

²Π

C_∞v

800

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

801

PCl

phosphorus chloride

³Σ

C_∞v

802

PCl

phosphorus chloride

¹Σ

C_∞v

803

PCl^-

phosphorus monochloride anion

²Π

C_∞v

804

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

805

AsF

Arsenic monofluoride

³Σ

C_∞v

806

AsF

Arsenic monofluoride

¹Δ

C_∞v

807

NBr

nitrogen monobromide

³Σ^-

C_∞v

808

AsCl

Arsenic monochloride

³Σ

C_∞v

809

PBr

Phosphorus monobromide

810

Oxygen monofluoride

²Π

C_∞v

811

FO^-

flourine oxide anion

¹Σ

C_∞v

812

FO⁺

fluorine monoxide cation

³Σ

C_∞v

813

ClO

Monochlorine monoxide

²Π

C_∞v

814

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

815

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

816

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

817

Monosulfur monofluoride

²Π

C_∞v

818

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

819

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

820

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

821

SCl

sulfur monochloride

²Π

C_∞v

822

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

823

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

824

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

825

BrO

Bromine monoxide

²Π

C_∞v

826

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

827

BrO⁺

Bromine monoxide cation

828

SeF

Selenium monofluoride

²Π

C_∞v

829

SBr

Sulfur monobromide radical

830

SBr⁺

Sulfur monobromide cation

831

SeCl

Selenium monochloride

²Π

C_∞v

832

SeBr

Selenium monobromide

833

BrCl

Bromine monochloride

¹Σ

C_∞v

834

F₂

Fluorine diatomic

¹Σ_g

D_∞h

835

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

836

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

837

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

838

ClF^-

clorine monofluoride anion

²Σ

C_∞v

839

ClF⁺

clorine monofluoride cation

²Π

C_∞v

840

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

841

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

842

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

843

BrF

Bromine monofluoride

¹Σ

C_∞v

844

BrF^-

bromine fluoride anion

²Σ

C_∞v

845

BrF⁺

bromine fluoride cation

²Π

C_∞v

846

BrCl^-

bromine chloride anion

²Σ

C_∞v

847

BrCl⁺

bromine chloride cation

²Π

C_∞v

848

Br₂

Bromine diatomic

¹Σ_g

D_∞h

849

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

850

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

851

HCF

Fluoromethylene

¹A^'

C_s

852

HCF

Fluoromethylene

³A^"

C_s

853

HCCl

Chloromethylene

¹A^'

C_s

854

HCCl

Chloromethylene

³A^"

C_s

855

HSiF

fluorosilylene

856

HSiCl

Chlorosilylene

857

HSiBr

monobromosilylene

858

CHBr

bromomethylene

¹A^'

C_s

859

CHBr

bromomethylene

³A^"

C_s

860

HOF

Hypofluorous acid

¹A^'

C_s

861

HOCl

hypochlorous acid

¹A^'

C_s

862

HOCl⁺

hypochlorous acid cation

863

HOBr

Hypobromous acid

¹A^'

C_s

864

HOBr⁺

Hypobromous acid cation

²A^"

C_s

865

F₂H⁺

Fluorine, protonated

¹A^'

C_s

866

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

867

ClFH⁺

Chlorine fluoride, F-protonated

868

FClH⁺

Chlorine fluoride, Cl-protonated

869

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

870

CH₂Br

bromomethyl radical

²A^'

C_s

871

CH₂Br

bromomethyl radical

872

CH₂F

fluoromethyl radical

²A

C_s

873

CH₂F⁺

fluoromethyl cation

874

CH₂Cl⁺

chloromethyl cation

875

CH₂Cl

chloromethyl radical

²A^'

C_s

876

CH₂Cl

chloromethyl radical

²B₁

C_2v

877

NH₂F

monofluoroamine

¹A^'

C_s

878

NH₂Cl

chloramine

¹A^'

C_s

879

CH₃F⁺

methyl fluoride cation

880

CD₃F

methylfluoride-d3

¹A₁

C_3v

881

CH₃F

Methyl fluoride

¹A₁

C_3v

882

CD₃Cl

methyl chloride d3

¹A₁

C_3v

883

CH₃Cl

Methyl chloride

¹A₁

C_3v

884

CH₃Cl⁺

Methyl chloride cation

885

SiH₃F

monofluorosilane

¹A₁

C_3v

886

SiH₃Cl

chlorosilane

¹A₁

C₁

887

CH₃Br

methyl bromide

¹A₁

C_3v

888

GeH₃F

monofluorogermane

889

GeH₃Cl

monochlorogermane

890

SiH₃Br

bromosilane

¹A₁

C_3v

891

CH₃I

methyl iodide

¹A₁

C_3v

892

NH₃Cl⁺

protonated monochloroammonia

893

CH₃ClH⁺

methyl chloride, protonated

894

NH₄Cl

Ammonium chloride

895

LiNe⁺

Lithium Neon cation

896

Ne₂

Neon diatomic

¹Σ_g

D_∞h

897

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

898

Ar₂

Argon diatomic

¹S_g

D_∞h

899

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

900

Li₃

Lithium trimer

²B₂

C_2v

901

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

902

C₃

carbon trimer

¹Σ_g

D_∞h

903

C₃

carbon trimer

¹A₁

C_2v

904

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

905

SiC₂

Silicon dicarbide

906

C₃H₃

cyclopropenyl radical

²A^'

C_s

907

C₃H₃

Propargyl radical

²B₁

C_s

908

C₃H₃^-

Propargyl anion

¹A^'

C_s

909

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

910

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

911

C₃H₄

cyclopropene

¹A₁

C_2v

912

CH₂CCH₂

allene

¹A₁

D_2d

913

CH₃CCH

propyne

¹A^'

C_3v

914

C₃H₅

Allyl radical

²A₂

C_2v

915

C₃H₅

Allyl radical

²A^"

C_s

916

C₃H₅⁺

Allyl cation

¹A₁

C_2v

917

CH₃CHCH

1-propenyl radical

²A^'

C_s

918

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

919

C₃H₆

Cyclopropane

¹A₁^'

D_3h

920

CH₂CHCH₃

Propene

¹A^'

C_s

921

C₃H₇

n-Propyl radical

²A^"

C₁

922

C₃H₇⁺

cyclopropane, protonated

923

CH₃CHCH₃

Isopropyl radical

²A

C₂

924

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

925

C₃H₈

Propane

¹A₁

C_2v

926

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

927

Si₃H₈

trisilane

928

LiCN

lithium cyanide

¹Σ

C*V LiCN

929

LiCN

lithium cyanide

¹A^'

C_s

930

LiCN

lithium cyanide

¹Σ

C*V LiNC

931

NaCN

Sodium Cyanide

¹Σ

C_∞v

932

NaCN

Sodium Cyanide

¹A

C_s

933

NaCN

Sodium Cyanide

¹Σ

C_∞v

934

KCN

Potassium cyanide

¹Σ

C_∞v

935

KCN

Potassium cyanide

¹Σ

C_∞v

936

KCN

Potassium cyanide

¹A^'

C_s

937

ZnCN

Zinc monocyanide

²Σ

C_∞v

938

ZnNC

Zinc isocyanide

²Σ

C_∞v

939

AlCN

Aluminum monocyanide

940

AlNC

Aluminum isocyanide

941

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

942

CNN

Diazocarbene

943

NCN

Cyanoimidogen

³Σ_g

D_∞h

944

NCN

Cyanoimidogen

¹Σ_g

D_∞h

945

N₃

azide radical

²Π_g

D_∞h

946

N₃^-

azide anion

¹Σ_G

D_∞h

947

N₃⁺

azide cation

³Σ_g

D_∞h

948

N₃⁺

azide cation

³Σ

C_∞v

949

HCCN

cyanomethylene

³A^"

C_s

950

HCCN

cyanomethylene

³Σ

C_∞v

951

HCCN

cyanomethylene

952

HN₃

hydrogen azide

¹A^'

C_s

953

HN₃⁺

Hydrazoic acid cation

954

HNCNH

diiminomethane

¹A

C₂

955

CH₂NN

diazomethane

¹A₁

C_2v

956

NH₂CN

cyanamide

¹A^'

C_s

957

NH₂CN

cyanamide

¹A₁

C_2v

958

HNNNH⁺

1,2-Triazadienium

959

NH₂NN⁺

hydrazoic acid, protonated

960

CH₃CN

Acetonitrile

¹A₁

C_3v

961

CH₃CN^-

acetonitrile anion

²E

C_3v

962

CH₃CN^-

acetonitrile anion

²A^'

C_s

963

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

964

CH₃NC

methyl isocyanide

¹A₁

C_3v

965

CHNCH₂

2H-Azirine

966

CHNHCH

1H-Azirine

967

H₂CCNH

Ethenimine

968

H₂CNCH

methyleneaminomethylene

969

HCCNH₂

Ethynamine

970

HCNCH₂⁺

2H-Azirine cation

971

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

972

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

973

NH₂CNH⁺

cyanamide, cn protonated

974

NH₃CN⁺

cyanamide, amine protonated

975

CH₂CHNH

vinylazine

²A^"

CS cis

976

CH₂CHNH

vinylazine

²A^"

CS trans

977

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

978

NHCHNH₂

aminomethanimine

¹A

C₁

979

C₂H₅N

Aziridine

¹A^'

C₁

980

CH₃CHNH

ethanimine

¹A^'

CS NH down

981

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

982

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

983

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

984

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

985

CH₃CH₂NH₂

Ethylamine

986

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

987

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

988

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

989

Li₂O

dilithium oxide

¹Σ_g

D_∞h

990

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

991

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

992

Li₂S

dilithium sulfide

¹A₁

C_2v

993

Na₂O

disodium monoxide

¹Σ_g

Linear

994

Na₂O

disodium monoxide

¹A₁

C_2v

995

Na₂S

Sodium sulfide

996

Na₂S

Sodium sulfide

997

LiO₂

Lithium dioxide

998

NaO₂

Sodium superoxide

999

CCO

Dicarbon monoxide

³Σ

C_∞v

1000

CCO

Dicarbon monoxide

¹Π

C_∞v

1001

NCO

isocyanato radical

²Π

C_∞v

1002

SCN^-

thiocyanide anion

¹Σ

C_∞v

1003

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1004

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1005

N₂O

Nitrous oxide

¹Σ

C_∞v

1006

N₂O^-

Nitrous oxide anion

²A^'

C_s

1007

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1008

NNS

Nitrogen sulfide

¹Σ

C_∞v

1009

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1010

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1011

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1012

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1013

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1014

OCS

Carbonyl sulfide

¹Σ

C_∞v

1015

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1016

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1017

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1018

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1019

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1020

TiO₂

Titanium dioxide

¹A₁

C_2v

1021

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1022

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1023

OCSe

Carbonyl selenide

¹Σ

C_∞v

1024

SCSe

Carbon sulfide selenide

1025

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1026

CSe₂

Carbon diselenide

¹A₁

D_∞h

1027

NO₂

Nitrogen dioxide

²A₁

C_2v

1028

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1029

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1030

NSO

sulfinyl amidogen

1031

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1032

SNO

Nitrogen oxide sulfide

1033

AsO₂

Aresenic dioxide

²A₁

C_2v

1034

O₃

Ozone

¹A₁

C_s

1035

O₃^-

Ozone anion

²B₁

C_2v

1036

O₃⁺

Ozone cation

²A₁

C_2v

1037

SO₂

Sulfur dioxide

¹A₁

C_2v

1038

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1039

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1040

SSO

Disulfur monoxide

¹A^'

C_s

1041

S₃

Sulfur trimer

¹A₁

C_2v

1042

S₃

Sulfur trimer

1043

S₃^-

Sulfur trimer anion

²B₁

C_2v

1044

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1045

SeO₂

Selenium dioxide

¹A₁

C_2v

1046

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1047

HCCO

ketenyl radical

²Π

C_∞v

1048

HCCO

ketenyl radical

²A^"

C_s

1049

HCNO

fulminic acid

¹Σ

C_∞v

1050

HCNO

fulminic acid

¹A^'

C_s

1051

HNCO

Isocyanic acid

¹A^'

C_s

1052

HOCN

cyanic acid

¹A^'

C_s

1053

HNCS

Isothiocyanic acid

1054

HSCN

thiocyanic acid

¹A^'

C_s

1055

HCO₂^-

formate anion

¹A₁

C_2v

1056

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1057

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1058

HCOO

formate neutral radical

²A^'

C_s

1059

HOCO

Hydrocarboxyl radical

¹A^'

cis

1060

HOCO

Hydrocarboxyl radical

¹A^'

trans

1061

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1062

HNO₂

Nitrous acid

¹A^'

C_s

1063

HNO₂⁺

nitrous acid cation

²A^'

C_s

1064

O₃H⁺

protonated ozone

¹A^'

C_s

1065

O₃H⁺

protonated ozone

1066

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1067

C₂H₂O

Oxirene

¹A₁

C_2v

1068

CH₂CO

Ketene

¹A₁

C_2v

1069

CH₂CO⁺

Ketene cation

²B₁

C_2v

1070

HCCOH

ethynol

¹A^'

C_s

1071

CH₂CS

Thioketene

1072

Be(OH)₂

Beryllium hydroxide

1073

Be(OH)₂

Beryllium hydroxide

1074

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1075

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1076

NH₂NO

Nitrosamide

¹A

C₁

1077

CH₂O₂

Dioxirane

¹A₁

C_2v

1078

H₂COO

Dioxymethyl radical

²A^'

C_s

1079

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1080

HCOOH

Formic acid

¹A^'

C_s

1081

HCOOH

Formic acid

1082

H₂O₃

Hydrogen trioxide

¹A

C₂

1083

HSSSH

trisulfane

¹A

C₂

1084

HSSSH

trisulfane

¹A^'

C_s

1085

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1086

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1087

BH₃CO

Borane carbonyl

¹A₁

C_3v

1088

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1089

CH₂CHO

Vinyloxy radical

²A^"

C_s

1090

CH₂COH⁺

ketene, protonated

1091

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1092

CH₂NOH

formaldoxime

¹A^'

C_s

1093

CH₃NO

nitrosomethane

¹A^'

C_s

1094

CHONH₂

formamide

¹A^'

Planar

1095

CHONH₂

formamide

¹A

Non-Planar

1096

CNOH₃

1,2-oxaziridine

¹A

C₁

1097

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1098

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1099

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1100

CHSNH₂

thioformamide

1101

NHCHSH

Methanimidothioic acid

1102

CH₂OOH

CH2OOH radical

²A

C₁

1103

CH₃OO

methylperoxy radical

²A^"

C_s

1104

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1105

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1106

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1107

C₂H₄O⁺

ethylene oxide cation

1108

CH₂CHOH

ethenol

¹A^'

C_s

1109

CH₃CHO

Acetaldehyde

¹A^'

C_s

1110

CH₃CHO⁺

acetaldehyde cation

1111

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1112

C₂H₄S

Thiirane

¹A₁

C_2v

1113

CH₂CHSH

Ethenethiol

1114

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1115

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1116

NH₂CHOH⁺

Formamide, O-protonated

1117

CH₂(OH)₂

methanediol

¹A

C₂

1118

CH₃SSH

Hydrogen methyl disulfide

1119

HSCH₂SH

Methanedithiol

1120

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1121

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1122

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1123

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1124

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1125

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1126

CH₃OCH₂

methoxymethyl radical

²A

C₁

1127

NH₂CH₂OH

aminomethanol

1128

CH₃CH₂OH

Ethanol

¹A^'

C_s

1129

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1130

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1131

CH₃CH₂SH

ethanethiol

¹A

C₁

1132

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1133

CH₃SCH₃⁺

dimethyl sulfide cation

1134

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1135

CuF₂

Copper difluoride

²Π_g

D_∞h

1136

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1137

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1138

ClCN

chlorocyanogen

¹Σ

C_∞v

1139

BrCN

Cyanogen bromide

¹Σ

C_∞v

1140

FBO

Boron monofluoride monoxide

1141

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1142

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1143

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1144

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1145

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1146

BeBr₂

Beryllium bromide

1147

CaBr₂

Calcium dibromide

1148

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1149

FCO

Carbonyl fluoride

²A^'

C_s

1150

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1151

ClCO

carbonyl monochloride

²A^'

C_s

1152

BF₂

Boron difluoride radical

²A₁

C_2v

1153

FNO

Nitrosyl fluoride

¹A^'

C_s

1154

ClNO

Nitrosyl chloride

¹A^'

C_s

1155

FNS

Thionitrosyl fluoride

¹A^'

C_s

1156

FSN

Thiazyl fluoride

¹A^'

C_s

1157

OPCl

Phosphorus oxychloride

1158

BrNO

Nitrosyl bromide

¹A^'

C_s

1159

CF₂

Difluoromethylene

¹A₁

D_∞h

1160

CF₂

Difluoromethylene

³B₁

C_2v

1161

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1162

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1163

CFCl

chlorofluoromethylene

¹A^'

C_s

1164

SiF₂

Silicon difluoride

¹A₁

C_2v

1165

SiF₂

Silicon difluoride

³B₁

C_2v

1166

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1167

CCl₂

dichloromethylene

¹A₁

C_2v

1168

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1169

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1170

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1171

GeF₂

Germanium difluoride

¹A₁

C_2v

1172

GeCl₂

Germanium dichloride

¹A₁

C_2v

1173

CBr₂

dibromomethylene

¹A₁

C_2v

1174

CBr₂

dibromomethylene

³B₁

C_2v

1175

FOO⁺

Fluorine dioxide cation

1176

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1177

OClO

Chlorine dioxide

²B₁

D_∞h

1178

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1179

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1180

ClSO

Sulfur chloride oxide

²A^"

C_s

1181

ClS₂

Sulfur chloride

²A^"

C_s

1182

BrOO

Bromine dioxide

1183

OBrO

Bromine dioxide radical

²B₁

C_2v

1184

NF₂

Difluoroamino radical

²B₁

C_2v

1185

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1186

PF₂

Phosphorus difluoride

1187

PF₂⁺

Phosphorus difluoride cation

1188

FClO

chlorosyl fluoride

¹A^'

C_s

1189

F₂O

Difluorine monoxide

¹A₁

C_2v

1190

ClOF

Chlorine hypofluorite

¹A^'

C_s

1191

SF₂

sulfur difluoride

¹A₁

C_2v

1192

SF₂^-

sulfur difluoride anion

²A^'

C_s

1193

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1194

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1195

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1196

SCl₂

Sulfur dichloride

¹A₁

C_2v

1197

SeF₂

Selenium difluoride

1198

BrOCl

Bromine hypochlorite

¹A^'

C_s

1199

SeCl₂

Selenium Dichloride

1200

SBr₂

Sulfur dibromide

1201

SeBr₂

Selenium dibromide

1202

BrOBr

Bromine oxide

¹A₁

C_2v

1203

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1204

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1205

Br₃^-

tribromide anion

1206

SFCl

Sulfur chloride fluoride

1207

HCCF

Fluoroacetylene

¹Σ

C_∞v

1208

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1209

HCCCl

Chloroacetylene

¹Σ

C_∞v

1210

HCCBr

bromoacetylene

¹Σ

C_∞v

1211

HFCO

formyl fluoride

¹A^'

C_s

1212

HFCO⁺

formyl fluoride cation

²A^'

C_s

1213

COHCl

Formyl chloride

¹A^'

C_s

1214

COHBr

Formyl bromide

¹A^'

C_s

1215

BHF₂

Difluoroborane

¹A₁

C_2v

1216

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1217

CHCl₂

dichloromethyl radical

²B₁

C_2v

1218

CHCl₂

dichloromethyl radical

²A^'

C_s

1219

CHF₂

difluoromethyl radical

²A

C_s

1220

CHF₂⁺

difluoromethyl cation

1221

CHFCl

Chlorofluoromethyl radical

1222

CHFCl⁺

Chlorofluoromethyl cation

1223

CHCl₂⁺

dichloromethyl cation

1224

CHBr₂

dibromomethyl radical

1225

HOClO

Chlorous acid

¹A

C₁

1226

NHF₂

difluoramine

1227

NHCl₂

dichloroamine

1228

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1229

CH₂FCl

fluorochloromethane

¹A^'

C_s

1230

SiH₂F₂

difluorosilane

1231

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1232

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1233

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1234

CH₂FI

fluoroiodomethane

1235

CH₂Br₂

dibromomethane

¹A₁

C_2v

1236

CH₂I₂

Diiodomethane

1237

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1238

CH₃MgBr

Methyl Magnesium Bromide

1239

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1240

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1241

C₂H₃Br

vinyl bromide

¹A^'

C_s

1242

CH₂FOH

fluoromethanol

1243

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1244

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1245

CHClCH₃

1-chloroethyl radical

²A

C₁

1246

C₂H₅F

fluoroethane

¹A^'

C_s

1247

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1248

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1249

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1250

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1251

C₄

Carbon tetramer

³Σ_g

D_∞h

1252

C₄

Carbon tetramer

1253

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1254

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1255

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1256

C₄H₄

cyclobutadiene

¹A_g

D_2h

1257

C₄H₄

Tetrahedrane

1258

C₄H₆

1-Methylcyclopropene

¹A

C₁

1259

C₄H₆

Cyclobutene

¹A₁

C_2v

1260

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1261

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1262

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1263

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1264

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1265

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1266

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1267

C₄H₈

methylcyclopropane

¹A^'

C_s

1268

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1269

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1270

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1271

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1272

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1273

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1274

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1275

Li₃N

trilithium nitride

¹A^'

D_3h

1276

Li₃N

trilithium nitride

¹A₁

C_3v

1277

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1278

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1279

P₄

Phosphorus tetramer

¹A₁

T_d

1280

As₄

Arsenic tetramer

¹A₁

T_d

1281

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1282

H₂CNCN

cyanamide, methylene

1283

HNCCNH

Ethenediimine

1284

C₃H₃N

acrylonitrile

¹A^'

C_s

1285

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1286

CH₃N₃

methyl azide

¹A^'

C_s

1287

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1288

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1289

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1290

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1291

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1292

CH₅N₃

Guanidine

¹A

C₁

1293

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1294

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1295

H₂NCHCHNH₂

diaminoethylene

1296

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1297

CH₆N₃⁺

guanidinium

¹A₁

D₃

1298

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1299

CH₇N₃

triaminomethane

1300

C₄H₈

cyclobutane

¹A₁

D_2d

1301

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1302

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1303

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1304

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1305

N(SiH₃)₃

trisilylamine

1306

(CH₃)₃NH⁺

protonated trimethyl amine

1307

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1308

K₂O₂

dipotassium dioxide

1309

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1310

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1311

ONNO

NO dimer

¹A_g

trans C2H

1312

ONNO

NO dimer

¹A₁

cis C2V

1313

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1314

CO₃^--

carbonate

¹A₁^'

D_3h

1315

CS₃^--

Carbonotrithioate

1316

NO₃^-

nitrate anion

¹A₁^'

D_3h

1317

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1318

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1319

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1320

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1321

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1322

SO₃^--

Sulfate dianion

1323

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1324

SeO₃

selenium trioxide

¹A₁^'

D_3h

1325

S₄

Sulfur tetramer

1326

S₄

Sulfur tetramer

1327

S₄

Sulfur tetramer

1328

HCO₃^-

bicarbonate anion

1329

HNO₃

Nitric acid

¹A^'

C_s

1330

HSO₃

Hydroxysulfonyl radical

²A

C₁

1331

NH₂NO₂

nitramide

¹A^'

C_s

1332

C₃H₂O

Propadienal

1333

C₃H₂O

Propadienal

1334

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1335

H₂CO₃

Carbonic acid

¹A₁

C_2v

1336

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1337

H₂SO₃

Sulfurous acid

¹A^'

C_s

1338

CH₃NCO

methylisocyante

1339

HOCH₂CN

cyanomethanol

1340

CH₃COO^-

acetate anion

¹A^'

eclipsed

1341

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1342

CH₃ONO

Methyl nitrite

¹A^'

C₁

1343

NH₂COOH

Carbamic acid

¹A^'

C_s

1344

NH₂COOH

Carbamic acid

¹A

C₁

1345

H₃AlO₃

Aluminum hydroxide

1346

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1347

C₃H₄O

allenol

¹A^'

C_s

1348

CH₂CHCHO

Acrolein

¹A^'

C_s

1349

CH₂CHCHO

Acrolein

1350

NH₂CONH₂

Urea

¹A

C₂

1351

NH₂CONH₂

Urea

¹A₁

C_2v

1352

CH₃COOH

Acetic acid

¹A^'

C_s

1353

CH₃OCHO

methyl formate

¹A^'

C_s

1354

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1355

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1356

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1357

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1358

CH₂C(OH)NH₂

1-amino vinyl alchohol

1359

CH₃C(OH)=NH

Ethaninidic acid

1360

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1361

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1362

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1363

CH₃CSNH₂

Ethanethioamide

1364

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1365

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1366

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1367

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1368

C₃H₅OH

Cyclopropanol

¹A

C₁

1369

C₃H₆O

2-Propen-1-ol

¹A

C₁

1370

C₃H₆O

Acetone enol

¹A^'

C_s

1371

C₃H₆O

Oxetane

¹A₁

C_2v

1372

C₃H₆O

Oxetane

¹A^'

C_s

1373

CH₃CH₂CHO

Propanal

¹A^'

C_s

1374

CH₃COCH₃

Acetone

¹A₁

C_2v

1375

CH₃COCH₃^-

acetone anion

²A^'

C_s

1376

C₃H₆S

Thietane

¹A^'

C_s

1377

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1378

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1379

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1380

C₃H₇OH

1-Propanol

¹A^'

C_s

1381

C₃H₇OH

1-Propanol

1382

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1383

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1384

Li₂F₂

Lithium fluoride dimer

1385

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1386

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1387

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1388

FNO₂

Nitryl fluoride

¹A₁

C_2v

1389

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1390

ClNO₂

Nitryl chloride

¹A₁

C_2v

1391

ClONO

chlorine nitrite

¹A^'

CS cis

1392

BrONO

Bromine nitrite

¹A^'

CS trans

1393

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1394

CF₂O

Carbonic difluoride

¹A₁

C_2v

1395

CF₂O⁺

Carbonic difluoride cation

1396

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1397

CCl₂O

Phosgene

¹A₁

C_2v

1398

Cl₂CS

Thiophosgene

¹A₁

C_2v

1399

COBr₂

Carbonic dibromide

¹A₁

C_2v

1400

BF₃

Borane, trifluoro-

¹A^'

D_3h

1401

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1402

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1403

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1404

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1405

BF₃⁺

boron trifluoride cation

1406

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1407

BClF₂

Chlorodifluoroborane

1408

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1409

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1410

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1411

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1412

BCl₃⁺

Boron Trichloride cation

1413

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1414

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1415

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1416

BBr₃

Boron tribromide

¹A₁^'

D_3h

1417

ClO₃^-

chlorate anion

¹A₁

C_3v

1418

CF₃

Trifluoromethyl radical

²A₁

C_3v

1419

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1420

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1421

CF₂Cl

difluorochloromethyl radical

1422

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1423

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1424

CFCl₂

dichlorofluoromethyl radical

1425

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1426

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1427

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1428

CBr₃

tribromomethyl radical

1429

FOOF

Perfluoroperoxide

¹A

C₂

1430

ClO₂F

Chloryl fluoride

¹A^'

C_s

1431

F₂SO

Thionyl Fluoride

¹A^'

C_s

1432

ClOOCl

Dichlorine dioxide

¹A

C₂

1433

SOCl₂

thionyl chloride

¹A^'

C_s

1434

SSCl₂

Thiothionyl chloride

1435

SeOCl₂

selenium oxychloride

¹A^'

C_s

1436

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1437

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1438

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1439

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1440

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1441

NCl₃

nitrogen trichloride

¹A₁

C_3v

1442

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1443

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1444

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1445

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1446

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1447

ClSSCl

Disulfur dichloride

¹A

C₂

1448

SF₃

Sulfur trifluoride

²A^'

C_s

1449

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1450

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1451

BrF₃

Bromine trifluoride

¹A₁

C_2v

1452

HClO₃

Chloric Acid

¹A^'

C_s

1453

HClO₃

Chloric Acid

¹A

C₁

1454

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1455

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1456

SiHF₃

trifluorosilane

1457

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1458

CDCl₃

trichloromethane-d

¹A₁

C_3v

1459

CHCl₃

Chloroform

¹A₁

C_3v

1460

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1461

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1462

CHFClBr

fluorochlorobromomethane

¹A

C₁

1463

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1464

CHF₂I

difluoroiodomethane

1465

CHBr₂F

dibromofluoromethane

1466

CHFClI

fluorochloroiodomethane

1467

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1468

CHBr₃

bromoform

¹A₁

C_3v

1469

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1470

AsF₃H⁺

Arsenic trifluoride, protonated

1471

C₂H₂F₂

Ethene, 1,2-difluoro-, (E)-

¹A_g

C_2h

1472

C₂H₂F₂

Ethene, 1,2-difluoro-, (Z)-

¹A₁

C_2v

1473

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1474

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1475

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1476

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1477

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1478

CHClCHCl

Ethene, 1,2-dichloro-, (E)-

¹A_g

C_2h

1479

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

¹A₁

C_2v

1480

CHBrCHBr

Ethene, 1,2-dibromo-, (E)-

1481

CHBrCHBr

Ethene, 1,2-dibromo-, (Z)-

1482

CH₃COF

Acetyl fluoride

¹A^'

NULL

1483

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1484

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1485

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1486

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1487

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1488

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1489

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1490

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1491

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1492

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1493

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1494

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1495

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1496

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1497

CH₂CHCH₂F

Allyl Fluoride

1498

CH₂CHCH₂F

Allyl Fluoride

1499

CH₃CHCHF

trans-1-Fluoro-1-propene

1500

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1501

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1502

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1503

CH₂FCH₂OH

2-fluoroethanol

1504

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1505

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1506

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1507

CH₂FCH₂CH₃

1-Fluoropropane

1508

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1509

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1510

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1511

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1512

B₅H₉

pentaborane9

1513

C₅H₄

pentatetraene

1514

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1515

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1516

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1517

C₅H₆

Propellane

¹A₁

D_3h

1518

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1519

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1520

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1521

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1522

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1523

C₅H₈

1-pentyne

¹A^'

C_s

1524

C₅H₈

Bicyclo[1.1.1]pentane

1525

C₅H₈

Cyclopentene

¹A^'

C_s

1526

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1527

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1528

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1529

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1530

C₅H₁₂

Pentane

¹A₁

C_2v

1531

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1532

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1533

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1534

C₃H₂N₂

Malononitrile

¹A₁

C_s

1535

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1536

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1537

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1538

C₄H₄N

pyrrolide radical

²A₂

C_2v

1539

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1540

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1541

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1542

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1543

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1544

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1545

C₄H₅N

Pyrrole

¹A₁

C_2v

1546

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1547

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1548

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1549

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1550

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1551

C₅H₈

Spiropentane

¹A₁

D_2d

1552

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1553

C₄H₉N

Pyrrolidine

¹A^'

C_s

1554

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1555

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1556

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1557

C₃O₂

Carbon suboxide

¹A₁

C_2v

1558

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1559

B₂O₃

diboron trioxide

1560

B₂O₃

diboron trioxide

1561

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1562

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1563

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1564

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1565

PO₄^---

phosphate

¹A₁

T_d

1566

SO₄^--

sulfate

¹A₁

T_d

1567

HOONO₂

peroxy nitric acid

¹A

C₁

1568

HSO₄^-

bisulfate anion

¹A^'

C_s

1569

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1570

CHOCOOH

oxo acetic acid

¹A^'

C_s

1571

CHOOCHO

diformyl ether

1572

H₂SO₄

Sulfuric acid

¹A

C₁

1573

H₂SeO₄

Selenic acid

¹A

C₂

1574

C₃H₃NO

Isoxazole

¹A^'

C_s

1575

C₃H₃NO

Oxazole

¹A^'

C_s

1576

C₃H₃NS

Thiazole

1577

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1578

H₃PO₄

Phosphoric Acid

¹A

C₃

1579

C₄H₄O

Furan

¹A₁

C₂

1580

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1581

C₄H₄S

Thiophene

¹A₁

C_2v

1582

C₄H₄Se

selenophene

1583

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1584

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1585

HOCHCCHOH

allenediol

¹A

C₂

1586

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1587

C₂H₄O₃

trioxolane124

¹A

C₂

1588

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1589

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1590

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1591

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1592

C₄H₆O

cis-2-butenal

¹A

C_s

1593

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1594

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1595

CH₂CHSCHCH₂

Divinyl sulfide

1596

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1597

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1598

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1599

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1600

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1601

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1602

C₄H₈O

Cyclobutanol

¹A^'

C₁

1603

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1604

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1605

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1606

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1607

C₄H₁₀O

1-Butanol

¹A^'

C_s

1608

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1609

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1610

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1611

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1612

C₄H₉SH

1-Butanethiol

1613

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1614

FNO₃

Fluorine nitrate

¹A^'

C_s

1615

ClONO₂

Chlorine nitrate

¹A^'

C_s

1616

BrONO₂

Bromine nitrate

¹A^'

C_s

1617

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1618

ClO₄^-

perchlorate anion

¹A₁

T_d

1619

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1620

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1621

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1622

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1623

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1624

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1625

CF₄

Carbon tetrafluoride

¹A₁

T_d

1626

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1627

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1628

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1629

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1630

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1631

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1632

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1633

CCl₄

Carbon tetrachloride

¹A₁

T_d

1634

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1635

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1636

CBrCl₂F

bromodichlorofluoromethane

1637

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1638

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1639

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1640

CBr₂ClF

dibromochlorofluoromethane

1641

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1642

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1643

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1644

CBr₄

Carbon tetrabromide

¹A₁

T_d

1645

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1646

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1647

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1648

SeF₄

Selenium tetrafluoride

1649

SCl₄

Sulfur tetrachloride

1650

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1651

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1652

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1653

HClO₄

perchloric acid

¹A

C_s

1654

HSO₃F

Fluorosulfonic acid

¹A

C₁

1655

CF₃OH

trifluoromethanol

¹A^'

C_s

1656

CH₂ClCCCl

1,3-dichloropropyne

1657

CHCl₂CCH

3,3-dichloropropyne

1658

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1659

CHCl₂CHO

dichloroacetaldehyde

1660

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1661

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1662

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1663

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1664

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1665

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1666

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1667

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1668

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1669

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1670

CH₂FCH₂CH₂F

1,3-difluoropropane

1671

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1672

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1673

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1674

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1675

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1676

C₂H₂N₂O

Furazan

1677

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1678

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1679

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1680

C₆H₅^-

phenyl anion

¹A₁

C_2v

1681

C₆H₆

Prismane

1682

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1683

C₆H₆

Benzene

¹A_1g

D_6h

1684

C₆H₆

Benzvalene

¹A₁

C_2v

1685

C₆H₆

Dewar Benzene

1686

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1687

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1688

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1689

C₆H₈

(E)-hexa-1,3,5-triene

¹A_g

C_s

1690

C₆H₈

(E)-hexa-2,3,4-triene

¹A^'

C_2h

1691

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1692

C₆H₁₀

2-Hexyne

¹A^'

C₁

1693

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1694

C₆H₁₂

(1r,3r)-1,3-dimethylcyclobutane

¹A^'

C_s

1695

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1696

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1697

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1698

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1699

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1700

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1701

C₆H₁₂

hex-1-ene

¹A^'

C_s

1702

C₆H₁₄

Hexane

¹A_g

C_2h

1703

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1704

N₃P₃

1,3,5,2,4,6-Triazatriphosphorine

1705

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1706

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1707

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1708

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1709

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1710

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1711

C₅H₅N

Pyridine

¹A₁

C_2v

1712

C₆H₆

Fulvene

¹A₁

C_2v

1713

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1714

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1715

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1716

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1717

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1718

C₂O₄^--

oxalate anion

¹A₁

D_2d

1719

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1720

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1721

C₃H₂O₃

vinylene carbonate

1722

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1723

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1724

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1725

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1726

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1727

C₅H₆O

2H-Pyran

1728

C₅H₆O

2-methylfuran

¹A^'

C_s

1729

C₅H₆O

3-Methylfuran

¹A^'

C_s

1730

C₅H₆O

Pentadienal

1731

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1732

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1733

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1734

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1735

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1736

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1737

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1738

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1739

C₃H₇ONO

Propyl nitrite

¹A

C₁

1740

C₅H₈O

Cyclopentanone

¹A

C₂

1741

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1742

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1743

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1744

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1745

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1746

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1747

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1748

C₅H₁₂S

Propane, 2-methyl-2-(methylthio)-

¹A^'

C₁

1749

C₄F₂

difluorobutadiyne

1750

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1751

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1752

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1753

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1754

C₂ClF₃

Ethene, chlorotrifluoro-

1755

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1756

CFClCClF

trans-1,2-dichloro-1,2-difluoroethylene

¹A_G

C_2h

1757

CFClCFCl

cis-1,2-dichloro-1,2-difluoroethylene

¹A₁

C_2v

1758

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1759

C₂Br₄

tetrabromoethene

1760

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1761

SiF₅^-

silicon pentafluoride anion

1762

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1763

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1764

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1765

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1766

SF₅

Sulfur pentafluoride

²A₁

C_4v

1767

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1768

BrF₅

bromine pentafluoride

¹A₁

C_4v

1769

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1770

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1771

CHFClCHClF

ethane, 1,2-dichloro-1,2-difluoro-

¹A_G

C_i

1772

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1773

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1774

CHFClCHFCl

1,2-dichloro-1,2-difluoroethane RR

¹A

C₂

1775

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1776

CHCl₂CHCl₂

Ethane, 1,1,2,2-tetrachloro-

1777

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1778

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1779

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1780

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1781

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1782

C₄H₈O₂

Butanoic acid

¹A

C₁

1783

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1784

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1785

C₇H₁₄

cycloheptane

¹A

C₂

1786

CH(CN)₃

tricyanomethane

1787

HN=C=C(CN)₂

Dicyanoketenimine

1788

C₆H₁₅N

triethylamine

¹A

C₃

1789

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1790

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1791

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1792

C₅H₈O₂

Acetylacetone

¹A

C₂

1793

C₇H₁₀

Norbornene

1794

C₆H₁₂O

Oxepane

1795

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1796

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1797

F₂CCCF₂

tetrafluoroallene

1798

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1799

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1800

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1801

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1802

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1803

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1804

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1805

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1806

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1807

C₈H₆

Calicene

¹A₁

C_2v

1808

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1809

C₈H₆

Pentalene

¹A_g

C_2h

1810

C₈H₈

cubane

¹A_1G

O_h

1811

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1812

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1813

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1814

S₄N₄

Tetrasulfur tetranitride

1815

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1816

C₅H₉NO₂

Proline

¹A

C₁

1817

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1818

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1819

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1820

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1821

CF₂ClCF₂Cl

1,2-Dichloro-1,1,2,2-tetrafluoroethane

¹A_g

C_2h

1822

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1823

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1824

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1825

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1826

C₆H₄Cl₂

1,4-dichlorobenzene

1827

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1828

C₉H₈

Indene

¹A^'

C_s

1829

C₉H₈

spiro[4.4]nona-1,3,6,8-tetraene

¹A₁

D_2d

1830

C₉H₂₀

Nonane

¹A₁

C_2v

1831

C(CN)₄

tetracyanomethane

¹A₁

T_d

1832

C₅H₄N₄

purine

¹A

C_s

1833

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1834

C₆H₅COOH

benzoic acid

¹A^'

C_s

1835

CH₃COC₆H₅

acetophenone

¹A

C₁

1836

C₃Cl₃N₃

1,3,5-Triazine, 2,4,6-trichloro-

¹A₁^'

D_3h

1837

C₃F₆

hexafluoropropene

1838

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1839

C₈H₁₈O

1-Octanol

1840

C₁₀H₈

Azulene

¹A₁

C_2v

1841

C₁₀H₈

naphthalene

¹A_g

D_2h

1842

C₁₀H₁₀

bullvalene

1843

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1844

C₁₀H₂₂

Decane

¹A_G

C_2h

1845

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1846

C₄F₆

perfluorobutadiene

¹A

C₂

1847

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1848

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1849

C₁₂H₈

biphenylene

¹A_g

D_2h

1850

C₁₂H₁₀

Heptalene

¹A

C₂

1851

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1852

S₂F₁₀

disulphur decafluoride

1853

C₁₄H₁₄

Bibenzyl

¹A

C₂

1854

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1855

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1856

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1857

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1858

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	HeH	Helium hydride	heh
8	Zn^-	Zinc atom anion	zn-
9	Zn⁺	Zinc atom cation	zn+
10	Ti^-	Titanium atom anion	ti-
11	Ti⁺	Titanium atom cation	ti+
12	Sn	Tin atom	sn
13	Sn⁺	Tin cation	sn+
14	SnH₄	Stannane	snh4
15	Sb	Antimony atom	sb
16	SbH	Antimony monohydride	sbh
17	ND₂	Amidogen-d2	nd2
18	ND₃	Ammonia-d3	nd3
19	SbH₃	Stibine	sbh3
20	Cr	Chromium atom	cr
21	Te	Tellurium atom	te
22	Te⁺	Tellurium atom cation	te+
23	DO	Hydroxyl-d	od
24	DS	Mercapto-d	ds
25	TeH	Telluryl radical	teh
26	D₂O	Deuterium oxide	d2o
27	D₂S	Hydrogen sulfide-d2	d2s
28	H₂Te	Hydrogen Telluride	h2te
29	Mn	Manganese atom	mn
30	I	Iodine atom	iodine
31	I^-	Iodine atom anion	iodine-
32	I⁺	Iodine atom cation	iodine+
33	DCl	Hydrochloric acid-d	dcl
34	HI⁺	Hydrogen iodide cation	hi+
35	H₂I⁺	Iodonium	h2i+
36	Fe	Iron atom	fe
37	Xe	Xenon atom	xe
38	XeH⁺	Xenon, protonated	xeh+
39	Co	Cobalt atom	cobalt
40	Ni	Nickel atom	ni
41	Al₂	Aluminum diatomic	al2
42	CH₂SiH₂	silaethylene	ch2sih2
43	C₂H₅⁺	Ethyl cation	c2h5+
44	BN⁺	boron nitride cation	bn+
45	TiN	Titanium mononitride	tin
46	SbN	Antimony nitride	sbn
47	HNB	hydrogen nitrogen boron	hnb
48	P₂H₄	Diphosphine	p2h4
49	LiO^-	lithium oxide anion	lio-
50	NaO^-	sodium oxide anion	nao-
51	CuO	Copper Monoxide	cuo
52	MgO^-	magnesium oxide anion	mgo-
53	SeS⁺	selenium monosulfide cation	ses+
54	TeO	Tellurium monoxide	teo
55	Te₂	Tellurium diatomic	te2
56	MgOH	magnesium hydroxide	mgoh
57	CH₃S	thiomethoxy	ch3s
58	H₂ONH₃	Water Ammonia Dimer	h2onh3
59	KF	Potassium Fluoride	kf
60	KCl	Potassium Chloride	kcl
61	KBr	Potassium Bromide	kbr
62	LiI	Lithium Iodide	lii
63	NaI	Sodium Iodide	nai
64	KI	Potassium Iodide	ki
65	ZnF^-	Zinc monofluoride anion	znf-
66	ZnF⁺	Zinc monofluoride cation	znf+
67	AlI	Aluminum monoiodide	ali
68	SbF	Antimony monofluoride	sbf
69	SbCl	Antimony monochloride	sbcl
70	IO	Iodine monoxide	io
71	IF	Iodine monofluoride	if
72	ICl	Iodine monochloride	icl
73	IBr	Iodine monobromide	ibr
74	I₂	Iodine diatomic	i2
75	I₂⁺	Iodine diatomic cation	i2+
76	DOCl	Hypochlorous acid-d	docl
77	HOI	Hypoiodous acid	hoi
78	FHF	Hydrogen difluoride	fhf
79	H₂F₂	Hydrogen fluoride dimer	h2f2
80	SiH₃I	Silyl Iodide	sih3i
81	CuCN	Copper cyanide	cucn
82	HCNN	diazomethyl radical	hcnn
83	CH₂N₂	diazirine	ch2n2
84	CH₂CHNH₂	aminoethene	aminoethene
85	CH₂NCH₃	N-methylmethanimine	nmm
86	NH₂BHNH₂	diaminoborane	nh2bhnh2
87	CH₃NHCH₃	Dimethylamine	ch3nhch3
88	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
89	CNO^-	fulminate	cno-
90	NCO^-	cyanate	nco-
91	SCN	thiocyanato radical	scn
92	BO₂	Boron dioxide	bo2
93	SCTe	Carbon sulfide Telluride	scte
94	PO₂	Phosphorus dioxide	po2
95	PO₂^-	Phosphorus dioxide anion	po2-
96	TeO₂	Tellurium Dioxide	teo2
97	CS₂H⁺	Carbon disulfide, protonated	cs2h+
98	HNNO	nitrosoazane	hnno
99	CH₃CO	Acetyl radical	ch3co
100	CH₃CO^-	Acetyl anion	ch3co-
101	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
102	CH₃OOH	Methyl peroxide	ch3ooh
103	H₂OH₂CO	water formaldehyde dimer	h2oh2co
104	CH₃OHH₂O	methanol water dimer	ch3ohh2o
105	H₂OCH₃OH	water methanol dimer	h2och3oh
106	FCN	Cyanogen fluoride	fcn
107	ICN	Cyanogen iodide	icn
108	MgCl₂	Magnesium dichloride	mgcl2
109	INO	Nitrosyl iodide	ino
110	FOO	Dioxygen monofluoride radical	foo
111	ClOO	chloroperoxy radical	cloo
112	I₃^-	triiodide	i3-
113	CH₂ClI	chloroiodomethane	ch2cli
114	CH₂BrI	bromoiodomethane	ch2bri
115	CH₂CHF⁺	fluoroethene cation	ch2chf+
116	C₂H₃I	Vinyl iodide	c2h3i
117	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
118	C₂H₅I	Ethyl iodide	c2h5i
119	XeF₂	Xenon difluoride	xef2
120	C₂H₃CCH	1-Buten-3-yne	c2h3cch
121	H₂CCCCH₂	Butatriene	h2cccch2
122	B(CH₃)₃	trimethylborane	bme3
123	Al(CH₃)₃	trimethyl aluminum	tma
124	C(CH₃)₃	Tert-butyl radical	tbutyl
125	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
126	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
127	SiH(CH₃)₃	trimethylsilane	trimsi
128	HCCCN	Cyanoacetylene	hcccn
129	C₃H₇N	Azetidine	azet
130	CH₃NHNHCH₃	dimethyl hydrazine	dmh
131	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
132	As(CH₃)₃	trimethyl arsine	tmas
133	Li₂O₂	dilithium dioxide	li2o2
134	NO₃	Nitrogen trioxide	no3
135	TeO₃	Tellurium trioxide	teo3
136	C₂H₂CO	cyclopropenone	c2h2co
137	HCCCHO	2-propynal	hcccho
138	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
139	H₂CS₃	thiocarbonic acid	h2cs3
140	C₂H₃NO	Nitrosoethylene	c2h3no
141	H₃BO₃	Boric acid	h3bo3
142	C₃H₄O	2-Propyn-1-ol	c107197
143	C₃H₄O	Cyclopropanone	cpone
144	C₃H₄O	Methylketene	c6004440
145	NH₂CONH₂⁺	Urea cation	urea+
146	NH₂CSNH₂	Thiourea	thiourea
147	C₂H₄O₂	1,3-dioxetane	c2h4o2
148	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
149	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
150	HCOOHH₂O	Formic acid water dimer	hcoohh2o
151	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
152	CH₃CONH₂	Acetamide	acetamide
153	C₃H₆O	Propylene oxide	prox
154	C₃H₆S	Thiirane, methyl-	methiirane
155	C₂H₆O₂	1,2-Ethanediol	ethdiol
156	CH₃OOCH₃	dimethylperoxide	dmp
157	CH₃SOCH₃	Dimethyl sulfoxide	dmso
158	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
159	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
160	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
161	C₃H₇SH	1-Propanethiol	prsh
162	CH₃CHSHCH₃	2-Propanethiol	isoprsh
163	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
164	Na₂F₂	Sodium Fluoride Dimer	na2f2
165	Na₂Cl₂	Disodium dichloride	na2cl2
166	N₂F₂	(Z)-Difluorodiazene	n2f2_z
167	AlBr₃	Aluminum Bromide	albr3
168	ClO₃	Chlorine trioxide	clo3
169	BrO₃^-	Bromate anion	bro3-
170	CCl₃	Trichloromethyl radical	ccl3
171	SiCl₃	trichlorosilyl radical	sicl3
172	FSSF	Difluorodisulfane	fssf
173	S₂F₂	Thio-thionyl fluoride	s2f2
174	SbF₃	Antimony Trifluoride	sbf3
175	SbCl₃	Antimony Trichloride	sbcl3
176	AsBr₃	Arsenic tribromide	asbr3
177	NI₃	Nitrogen triiodide	ni3
178	PI₃	Phosphorus triiodide	pi3
179	IF₃	iodone trifluoride	if3
180	CHCl₂I	dichloroiodomethane	chcl2i
181	CHI₃	Iodoform	chi3
182	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
183	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
184	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
185	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
186	CH₂CFCH₃	2-fluoropropene	2fpro
187	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
188	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
189	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
190	C₅H₆	3-Penten-1-yne, (E)-	c2004695
191	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
192	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
193	C₅H₆	Cyclopropylacetylene	c6746947
194	C₅H₇	1,3-pentadienyl radical	pdyl
195	C₅H₈	1,2-Pentadiene	c591957
196	C₅H₈	1,4-Pentadiene	c591935
197	C₅H₈	2,3-Pentadiene	c591968
198	C₅H₈	Cyclobutane, methylene-	c1120565
199	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
200	C₅H₁₀	1-Butene, 2-methyl-	c563462
201	C₅H₁₀	2-Pentene, (E)-	c646048
202	C₅H₁₀	2-Pentene, (Z)-	c627203
203	C₅H₁₀	Cyclopentane	c287923
204	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
205	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
206	C₅H₁₂	Butane, 2-methyl-	buta2
207	C₂H₃N₃	1H-1,2,4-Triazole	c288880
208	C₄H₅N	(E)-2-Butenenitrile	c627269
209	C₄H₅N	(Z)-2-Butenenitrile	c1190767
210	C₄H₅N	2H-pyrrole	pyrrole2
211	C₄H₅N	3H-pyrrole	pyrrole3
212	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
213	C₃H₆N₂	3-Aminopropionitrile	c151188
214	C₅H₈	Bicyclo[2.1.0]pentane	c185944
215	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
216	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
217	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
218	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
219	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
220	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
221	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
222	C₄H₄O⁺	Furan cation	furan+
223	C₃H₄O₂	2-Propenoic acid	propenoic2
224	C₃H₄O₂	propanedial	propanedial
225	C₃H₄O₂	propenalol	propenalol
226	CH₂CHCONH₂	Acrylamide	c79061
227	CH₅N₃S	Hydrazinecarbothioamide	c79196
228	H₂NCH₂COOH	Glycine	glycine
229	C₄H₆O	Cyclobutanone	cbutone
230	C₄H₆O	Furan, 2,3-dihydro-	furan23h
231	C₄H₆O	Furan, 2,5-dihydro-	furan25h
232	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
233	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
234	C₃H₆O₂	1,3-Dioxolane	dioxolane
235	C₃H₇NO	dimethylformamide	dmf
236	C₃H₇NO	Propanamide	propanam
237	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
238	C₄H₈O	Furan, tetrahydro-	thf
239	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
240	CHOCH₂CH₂CH₃	Butanal	butanal
241	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
242	C₃H₈O₂	Methane, dimethoxy-	c109875
243	C₃H₈O₂	Propylene glycol	c57556
244	C₃H₈S₂	1,3-Propanedithiol	c109808
245	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
246	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
247	C₄H₁₀O	Ethoxy ethane	etoet
248	C₄H₁₀O	Propane, 2-methoxy-	c598538
249	C₄H₁₀O⁺	1-Butanol cation	butanol1+
250	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
251	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
252	F₃NO	Nitrogen trifluoride oxide	f3no
253	CCl₄⁺	Carbon tetrachloride cation	ccl4+
254	CF₃I	trifluoroiodomethane	cf3i
255	CCl₃I	trichloroiodomethane	ccl3i
256	CFClBrI	fluorochlorobromoiodomethane	cfclbri
257	CF₂I₂	difluorodiiodomethane	cf2i2
258	CCl₂I₂	dichlorodiiodomethane	ccl2i2
259	CBr₃I	tribromoiododmethane	cbr3i
260	GeBr₄	Germanium tetrabromide	gebr4
261	CI₄	tetraiodomethane	ci4
262	SiI₄	silicon tetraiodide	sii4
263	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
264	CHClCCHCl	1,3-dichloroallene	chclcchcl
265	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
266	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
267	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
268	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
269	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
270	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
271	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
272	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
273	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
274	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
275	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
276	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
277	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
278	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
279	C₄H₉F	1-fluorobutane	butaf1
280	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
281	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
282	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
283	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
284	XeF₄	Xenon tetrafluoride	xef4
285	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
286	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
287	C₆H₄	Benzyne	benzyne
288	C₆H₅	phenyl	phenyl
289	C₆H₆	2,4-Hexadiyne	hexadiyne
290	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
291	C₆H₆⁺	Benzene cation	c6h6+
292	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
293	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
294	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
295	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
296	C₆H₈	3-Methylenecyclopentene	c930267
297	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
298	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
299	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
300	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
301	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
302	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
303	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
304	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
305	C₆H₁₀	1-Hexyne	hexyne1
306	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
307	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
308	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
309	C₆H₁₀	cyclohexene	cyclohexene
310	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
311	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
312	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
313	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
314	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
315	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
316	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
317	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
318	C₆H₁₂	3-methylenepentane	c760214
319	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
320	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
321	C₆H₁₂	Cyclopentane, methyl-	c96377
322	C₆H₁₂	Ethylcyclobutane	c4806615
323	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
324	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
325	C₆H₁₄	Pentane, 2-methyl-	penta2
326	C₆H₁₄	Pentane, 3-methyl-	penta3
327	C₂H₂N₄	sym-tetrazine	ttz
328	CH₃N₅	5-Aminotetrazole	c4418615
329	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
330	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
331	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
332	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
333	C₅H₅N	E-2,4-pentadienenitrile	bdcn
334	B₃N₃H₆	borazine	borazine
335	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
336	C₅H₇N	(E)-2-Pentenenitrile	c26294984
337	C₅H₇N	(E)-3-Pentenenitrile	c16529661
338	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
339	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
340	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
341	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
342	C₅H₉N	Pentanenitrile	c110598
343	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
344	C₅H₁₁N	Cyclopentanamine	cypentam
345	C₄H₁₂N₂	1,2-Butanediamine	c4426486
346	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
347	Li₂CO₃	Lithium Carbonate	li2co3
348	C₂H₃NO₃	Oxamic acid	oxamic
349	C₄H₄O₂	2(5H)-Furanone	furanone
350	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
351	C₂H₄N₂O₂	Oxalamide	oxalamide
352	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
353	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
354	C₂H₄O₄	Formic acid dimer	fadimer
355	C₄H₅NO	3-Methylisoxazole	isox3m
356	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
357	C₄H₅NS	4-Methylthiazole	c693958
358	C₅H₆S	Thiophene, 2-methyl-	c554143
359	C₄H₆O₂	2,3-Butanedione	c431038
360	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
361	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
362	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
363	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
364	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
365	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
366	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
367	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
368	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
369	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
370	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
371	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
372	C₄H₇NO	2-Pyrrolidinone	c616455
373	C₄H₇NO	Methacrylamide	c79390
374	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
375	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
376	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
377	CH₃CH(NH₂)COOH	Alanine	alanine
378	CH₃NHCH₂COOH	Sarcosine	sarcosine
379	NH₂CH₂CH₂COOH	β–alanine	betaalanine
380	NH₂COOC₂H₅	Urethane	urethane
381	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
382	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
383	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
384	NH₂CONHC₂H₅	Urea, ethyl-	c625525
385	C₄H₈O₂	1,3-Dioxane	dioxan13
386	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
387	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
388	C₄H₈OS	s-Ethyl thioacetate	c625605
389	C₃H₈O₃	1,2,3-Propanetriol	glycerin
390	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
391	C₄H₉NO	Butanamide	c541355
392	C₄H₉NO	Propanamide, 2-methyl-	c563837
393	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
394	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
395	C₅H₁₀O	2-Pentanone	mpk
396	C₅H₁₀O	Cyclopentanol	c96413
397	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
398	C₅H₁₀O	Pentanal	pal
399	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
400	C₅H₁₀S	Cyclopentanethiol	c1679078
401	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
402	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
403	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
404	C₄H₁₀O₂	1,3-Butanediol	budiol13
405	C₄H₁₀O₂	1,4-Butanediol	budiol14
406	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
407	C₄H₁₀OS	Diethyl sulfoxide	c70291
408	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
409	C₄H₁₁NO	Diethylhydroxylamine	c3710847
410	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
411	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
412	C₅H₁₂O	1-Pentanol	pentanol1
413	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
414	C₅H₁₂O	2-Pentanol	peol2
415	C₅H₁₂O	3-Pentanol	pentan3ol
416	C₅H₁₂O	Butane, 1-methoxy-	meobu
417	C₅H₁₂O	Propane, 1-ethoxy-	proet
418	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
419	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
420	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
421	C₅H₁₂S	1-Pentanethiol	c110667
422	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
423	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
424	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
425	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
426	C₅H₁₂S	Ethyl propyl sulfide	c4110503
427	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
428	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
429	B₂F₄	Diboron tetrafluoride	b2f4
430	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
431	C₂FCl₃	fluorotrichloroethene	c2fcl3
432	SbCl₅	Antimony pentachloride	sbcl5
433	ClF₅	chlorinepentafluoride	clf5
434	IF₅	pentafluoroiodine	if5
435	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
436	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
437	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
438	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
439	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
440	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
441	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
442	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
443	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
444	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
445	C₆H₅CH₂	benzyl radical	benzyl
446	C₆H₅CH₃	toluene	toluene
447	C₇H₈	cycloheptatriene	cht
448	C₇H₈	Norbornadiene	norbor
449	C₇H₈	Quadricyclane	qucy
450	C₇H₁₂	Norbornane	nor
451	C₇H₁₆	2-methylhexane	2mhex
452	C₇H₁₆	3-methylhexane	hex3m
453	C₇H₁₆	heptane	heptane
454	C₆H₇N	2-Methylpyridine	mp
455	C₆H₅NH₂	aniline	aniline
456	C₆H₁₃N	2-Methylpiperidine	pip2m
457	C₆H₁₃N	cyclohexanamine	cham
458	N₂O₅	Dinitrogen pentoxide	n2o5
459	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
460	C₅H₄O₂	furfural	furfural
461	C₆H₅O	phenoxy radical	phenoxy
462	C₅H₅NO	2(1H)-Pyridinone	c72762006
463	C₅H₅NO	2(3H)-Pyridinone	c9000048
464	C₅H₅NO	2(5H)-Pyridinone	c9000037
465	C₅H₅NO	2-Pyridinol	c109104
466	C₅H₅NO	3(2H)-Pyridinone	c9000004
467	C₅H₅NO	3(4H)-Pyridinone	c9000026
468	C₅H₅NO	3(6H)-Pyridinone	c9000015
469	C₅H₅NO	3-Pyridinol	c109002
470	C₅H₅NO	4(1H)-Pryidinone	c9000060
471	C₅H₅NO	4(3H)-Pryidinone	c9000059
472	C₅H₅NO	4-Pyridinol	c626642
473	C₆H₅OH	phenol	phenol
474	C₆H₆O	2,4-Cyclohexadienone	c24599573
475	C₆H₅SH	Benzenethiol	phsh
476	C₄H₈O₂S	Sulfolane	sulfolane
477	CH(C₂H₃)₃	trivinyl methane	tvm
478	C₆H₁₀O	cyclohexanone	chexo
479	C₆H₁₂O	hexanal	c6h12o
480	CF₃COCl	trifluoroacetyl chloride	cf3cocl
481	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
482	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
483	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
484	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
485	C₆H₅F	Fluorobenzene	bzf
486	C₆H₅Br	bromobenzene	bzbr
487	C₆H₅CCH	phenylacetylene	phac
488	C₆H₅CHCH₂	Styrene	styrene
489	C₈H₈	cyclooctatetraene	cot
490	C₆H₅CH₂CH₃	Ethylbenzene	etbz
491	CH₃C₆H₄CH₃	meta-xylene	mxylene
492	CH₃C₆H₄CH₃	paraxylene	pxylene
493	C₈H₁₆	cyclooctane	cyclooct
494	C₈H₁₈	Octane	c8h18
495	C₆H₅CN	phenyl cyanide	phcn
496	C₄O₄^--	squarate dianion	c4o4--
497	S₈	Octasulfur	s8
498	C₆H₄O₂	parabenzoquinone	pbq
499	C₄H₄N₂O₂	Uracil	uracil
500	C₆H₅OCH₃	Anisole	anisole

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Al₂

Aluminum diatomic

al2

CH₂SiH₂

silaethylene

ch2sih2

C₂H₅⁺

Ethyl cation

c2h5+

BN⁺

boron nitride cation

bn+

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNB

hydrogen nitrogen boron

hnb

P₂H₄

Diphosphine

p2h4

LiO^-

lithium oxide anion

lio-

NaO^-

sodium oxide anion

nao-

CuO

Copper Monoxide

cuo

MgO^-

magnesium oxide anion

mgo-

SeS⁺

selenium monosulfide cation

ses+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

MgOH

magnesium hydroxide

mgoh

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

DOCl

Hypochlorous acid-d

docl

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

SiH₃I

Silyl Iodide

sih3i

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

CH₂N₂

diazirine

ch2n2

CH₂CHNH₂

aminoethene

CH₂NCH₃

N-methylmethanimine

nmm

NH₂BHNH₂

diaminoborane

nh2bhnh2

CH₃NHCH₃

Dimethylamine

ch3nhch3

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

CNO^-

fulminate

cno-

NCO^-

cyanate

nco-

SCN

thiocyanato radical

scn

BO₂

Boron dioxide

bo2

SCTe

Carbon sulfide Telluride

scte

PO₂

Phosphorus dioxide

po2

PO₂^-

Phosphorus dioxide anion

po2-

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

CH₃CO

Acetyl radical

ch3co

100

CH₃CO^-

Acetyl anion

ch3co-

101

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

102

CH₃OOH

Methyl peroxide

ch3ooh

103

H₂OH₂CO

water formaldehyde dimer

h2oh2co

104

CH₃OHH₂O

methanol water dimer

ch3ohh2o

105

H₂OCH₃OH

water methanol dimer

h2och3oh

106

FCN

Cyanogen fluoride

fcn

107

ICN

Cyanogen iodide

icn

108

MgCl₂

Magnesium dichloride

mgcl2

109

INO

Nitrosyl iodide

ino

110

FOO

Dioxygen monofluoride radical

foo

111

ClOO

chloroperoxy radical

cloo

112

I₃^-

triiodide

i3-

113

CH₂ClI

chloroiodomethane

ch2cli

114

CH₂BrI

bromoiodomethane

ch2bri

115

CH₂CHF⁺

fluoroethene cation

ch2chf+

116

C₂H₃I

Vinyl iodide

c2h3i

117

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

118

C₂H₅I

Ethyl iodide

c2h5i

119

XeF₂

Xenon difluoride

xef2

120

C₂H₃CCH

1-Buten-3-yne

c2h3cch

121

H₂CCCCH₂

Butatriene

h2cccch2

122

B(CH₃)₃

trimethylborane

bme3

123

Al(CH₃)₃

trimethyl aluminum

tma

124

C(CH₃)₃

Tert-butyl radical

tbutyl

125

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

126

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

127

SiH(CH₃)₃

trimethylsilane

trimsi

128

HCCCN

Cyanoacetylene

hcccn

129

C₃H₇N

Azetidine

azet

130

CH₃NHNHCH₃

dimethyl hydrazine

dmh

131

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

132

As(CH₃)₃

trimethyl arsine

tmas

133

Li₂O₂

dilithium dioxide

li2o2

134

NO₃

Nitrogen trioxide

no3

135

TeO₃

Tellurium trioxide

teo3

136

C₂H₂CO

cyclopropenone

c2h2co

137

HCCCHO

2-propynal

hcccho

138

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

139

H₂CS₃

thiocarbonic acid

h2cs3

140

C₂H₃NO

Nitrosoethylene

c2h3no

141

H₃BO₃

Boric acid

h3bo3

142

C₃H₄O

2-Propyn-1-ol

c107197

143

C₃H₄O

Cyclopropanone

cpone

144

C₃H₄O

Methylketene

c6004440

145

NH₂CONH₂⁺

Urea cation

urea+

146

NH₂CSNH₂

Thiourea

thiourea

147

C₂H₄O₂

1,3-dioxetane

c2h4o2

148

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

149

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

150

HCOOHH₂O

Formic acid water dimer

hcoohh2o

151

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

152

CH₃CONH₂

Acetamide

acetamide

153

C₃H₆O

Propylene oxide

prox

154

C₃H₆S

Thiirane, methyl-

methiirane

155

C₂H₆O₂

1,2-Ethanediol

ethdiol

156

CH₃OOCH₃

dimethylperoxide

dmp

157

CH₃SOCH₃

Dimethyl sulfoxide

dmso

158

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

159

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

160

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

161

C₃H₇SH

1-Propanethiol

prsh

162

CH₃CHSHCH₃

2-Propanethiol

isoprsh

163

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

164

Na₂F₂

Sodium Fluoride Dimer

na2f2

165

Na₂Cl₂

Disodium dichloride

na2cl2

166

N₂F₂

(Z)-Difluorodiazene

n2f2_z

167

AlBr₃

Aluminum Bromide

albr3

168

ClO₃

Chlorine trioxide

clo3

169

BrO₃^-

Bromate anion

bro3-

170

CCl₃

Trichloromethyl radical

ccl3

171

SiCl₃

trichlorosilyl radical

sicl3

172

FSSF

Difluorodisulfane

fssf

173

S₂F₂

Thio-thionyl fluoride

s2f2

174

SbF₃

Antimony Trifluoride

sbf3

175

SbCl₃

Antimony Trichloride

sbcl3

176

AsBr₃

Arsenic tribromide

asbr3

177

NI₃

Nitrogen triiodide

ni3

178

PI₃

Phosphorus triiodide

pi3

179

IF₃

iodone trifluoride

if3

180

CHCl₂I

dichloroiodomethane

chcl2i

181

CHI₃

Iodoform

chi3

182

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

183

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

184

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

185

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

186

CH₂CFCH₃

2-fluoropropene

2fpro

187

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

188

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

189

C₅H₆

1-Buten-3-yne, 2-methyl-

c78808

190

C₅H₆

3-Penten-1-yne, (E)-

c2004695

191

C₅H₆

3-Penten-1-yne, (Z)-

c1574409

192

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

193

C₅H₆

Cyclopropylacetylene

c6746947

194

C₅H₇

1,3-pentadienyl radical

pdyl

195

C₅H₈

1,2-Pentadiene

c591957

196

C₅H₈

1,4-Pentadiene

c591935

197

C₅H₈

2,3-Pentadiene

c591968

198

C₅H₈

Cyclobutane, methylene-

c1120565

199

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

200

C₅H₁₀

1-Butene, 2-methyl-

c563462

201

C₅H₁₀

2-Pentene, (E)-

c646048

202

C₅H₁₀

2-Pentene, (Z)-

c627203

203

C₅H₁₀

Cyclopentane

c287923

204

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

205

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

206

C₅H₁₂

Butane, 2-methyl-

buta2

207

C₂H₃N₃

1H-1,2,4-Triazole

c288880

208

C₄H₅N

(E)-2-Butenenitrile

c627269

209

C₄H₅N

(Z)-2-Butenenitrile

c1190767

210

C₄H₅N

2H-pyrrole

pyrrole2

211

C₄H₅N

3H-pyrrole

pyrrole3

212

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

213

C₃H₆N₂

3-Aminopropionitrile

c151188

214

C₅H₈

Bicyclo[2.1.0]pentane

c185944

215

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

216

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

217

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

218

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

219

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

220

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

221

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

222

C₄H₄O⁺

Furan cation

furan+

223

C₃H₄O₂

2-Propenoic acid

propenoic2

224

C₃H₄O₂

propanedial

225

C₃H₄O₂

propenalol

226

CH₂CHCONH₂

Acrylamide

c79061

227

CH₅N₃S

Hydrazinecarbothioamide

c79196

228

H₂NCH₂COOH

Glycine

glycine

229

C₄H₆O

Cyclobutanone

cbutone

230

C₄H₆O

Furan, 2,3-dihydro-

furan23h

231

C₄H₆O

Furan, 2,5-dihydro-

furan25h

232

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

233

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

234

C₃H₆O₂

1,3-Dioxolane

dioxolane

235

C₃H₇NO

dimethylformamide

dmf

236

C₃H₇NO

Propanamide

propanam

237

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

238

C₄H₈O

Furan, tetrahydro-

thf

239

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

240

CHOCH₂CH₂CH₃

Butanal

butanal

241

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

242

C₃H₈O₂

Methane, dimethoxy-

c109875

243

C₃H₈O₂

Propylene glycol

c57556

244

C₃H₈S₂

1,3-Propanedithiol

c109808

245

C₄H₁₀O

2-Butanol, (.+/-.)-

butanol2

246

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

247

C₄H₁₀O

Ethoxy ethane

etoet

248

C₄H₁₀O

Propane, 2-methoxy-

c598538

249

C₄H₁₀O⁺

1-Butanol cation

butanol1+

250

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

251

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

252

F₃NO

Nitrogen trifluoride oxide

f3no

253

CCl₄⁺

Carbon tetrachloride cation

ccl4+

254

CF₃I

trifluoroiodomethane

cf3i

255

CCl₃I

trichloroiodomethane

ccl3i

256

CFClBrI

fluorochlorobromoiodomethane

cfclbri

257

CF₂I₂

difluorodiiodomethane

cf2i2

258

CCl₂I₂

dichlorodiiodomethane

ccl2i2

259

CBr₃I

tribromoiododmethane

cbr3i

260

GeBr₄

Germanium tetrabromide

gebr4

261

CI₄

tetraiodomethane

ci4

262

SiI₄

silicon tetraiodide

sii4

263

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

264

CHClCCHCl

1,3-dichloroallene

chclcchcl

265

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

266

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

267

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

268

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

269

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

270

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

271

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

272

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

273

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

274

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

275

CH₃CClCHCH₃

2-Butene, 2-chloro-, (E)-

bute2cl2e

276

CH₃CClCHCH₃

2-Butene, 2-chloro-, (Z)-

bute2cl2z

277

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

278

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

279

C₄H₉F

1-fluorobutane

butaf1

280

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

281

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

282

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

283

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

284

XeF₄

Xenon tetrafluoride

xef4

285

C₆H₄

(E)-Hexa-1,5-diyne-3-ene

c6h4e

286

C₆H₄

(Z)-Hexa-1,5-diyne-3-ene

c6h4z

287

C₆H₄

Benzyne

benzyne

288

C₆H₅

phenyl

289

C₆H₆

2,4-Hexadiyne

hexadiyne

290

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

291

C₆H₆⁺

Benzene cation

c6h6+

292

C₆H₈

(Z)-hexa-1,3,5-triene

hexatri135

293

C₆H₈

(Z)-hexa-2,3,4-triene

hetr234c

294

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

295

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

296

C₆H₈

3-Methylenecyclopentene

c930267

297

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

298

C₆H₈

Bicyclo[2.2.0]hex-1(4)-ene

c30830207

299

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

300

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

301

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

302

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

303

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

304

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

305

C₆H₁₀

1-Hexyne

hexyne1

306

C₆H₁₀

2,4-Hexadiene, (E,E)-

hexdi24ee

307

C₆H₁₀

2,4-Hexadiene, (E,Z)-

hexdi24ez

308

C₆H₁₀

2,4-Hexadiene, (Z,Z)-

hexdi24zz

309

C₆H₁₀

cyclohexene

310

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

311

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

312

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

313

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

314

C₆H₁₂

(1R,2R)-1,2-dimethylcyclobutane

dmcb12t

315

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

316

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

317

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

318

C₆H₁₂

3-methylenepentane

c760214

319

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

320

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

321

C₆H₁₂

Cyclopentane, methyl-

c96377

322

C₆H₁₂

Ethylcyclobutane

c4806615

323

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

324

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

325

C₆H₁₄

Pentane, 2-methyl-

penta2

326

C₆H₁₄

Pentane, 3-methyl-

penta3

327

C₂H₂N₄

sym-tetrazine

ttz

328

CH₃N₅

5-Aminotetrazole

c4418615

329

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

330

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

331

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

332

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

333

C₅H₅N

E-2,4-pentadienenitrile

bdcn

334

B₃N₃H₆

borazine

335

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

336

C₅H₇N

(E)-2-Pentenenitrile

c26294984

337

C₅H₇N

(E)-3-Pentenenitrile

c16529661

338

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

339

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

340

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

341

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

342

C₅H₉N

Pentanenitrile

c110598

343

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

344

C₅H₁₁N

Cyclopentanamine

cypentam

345

C₄H₁₂N₂

1,2-Butanediamine

c4426486

346

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

347

Li₂CO₃

Lithium Carbonate

li2co3

348

C₂H₃NO₃

Oxamic acid

oxamic

349

C₄H₄O₂

2(5H)-Furanone

furanone

350

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

351

C₂H₄N₂O₂

Oxalamide

oxalamide

352

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

353

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

354

C₂H₄O₄

Formic acid dimer

fadimer

355

C₄H₅NO

3-Methylisoxazole

isox3m

356

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

357

C₄H₅NS

4-Methylthiazole

c693958

358

C₅H₆S

Thiophene, 2-methyl-

c554143

359

C₄H₆O₂

2,3-Butanedione

c431038

360

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

361

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

362

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

363

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

364

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

365

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

366

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

367

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

368

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

369

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

370

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

371

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

372

C₄H₇NO

2-Pyrrolidinone

c616455

373

C₄H₇NO

Methacrylamide

c79390

374

C₄H₇NO

Oxazole, 4,5-dihydro-2-methyl-

c1120645

375

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

376

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

377

CH₃CH(NH₂)COOH

Alanine

alanine

378

CH₃NHCH₂COOH

Sarcosine

sarcosine

379

NH₂CH₂CH₂COOH

β–alanine

betaalanine

380

NH₂COOC₂H₅

Urethane

urethane

381

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

382

C₅H₈O

Furan, 2,3-dihydro-5-methyl-

c1487156

383

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

384

NH₂CONHC₂H₅

Urea, ethyl-

c625525

385

C₄H₈O₂

1,3-Dioxane

dioxan13

386

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

387

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

388

C₄H₈OS

s-Ethyl thioacetate

c625605

389

C₃H₈O₃

1,2,3-Propanetriol

glycerin

390

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

391

C₄H₉NO

Butanamide

c541355

392

C₄H₉NO

Propanamide, 2-methyl-

c563837

393

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

394

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

395

C₅H₁₀O

2-Pentanone

mpk

396

C₅H₁₀O

Cyclopentanol

c96413

397

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

398

C₅H₁₀O

Pentanal

pal

399

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

400

C₅H₁₀S

Cyclopentanethiol

c1679078

401

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

402

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

403

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

404

C₄H₁₀O₂

1,3-Butanediol

budiol13

405

C₄H₁₀O₂

1,4-Butanediol

budiol14

406

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

407

C₄H₁₀OS

Diethyl sulfoxide

c70291

408

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

409

C₄H₁₁NO

Diethylhydroxylamine

c3710847

410

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

411

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

412

C₅H₁₂O

1-Pentanol

pentanol1

413

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

414

C₅H₁₂O

2-Pentanol

peol2

415

C₅H₁₂O

3-Pentanol

pentan3ol

416

C₅H₁₂O

Butane, 1-methoxy-

meobu

417

C₅H₁₂O

Propane, 1-ethoxy-

proet

418

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

419

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

420

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

421

C₅H₁₂S

1-Pentanethiol

c110667

422

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

423

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

424

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

425

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

426

C₅H₁₂S

Ethyl propyl sulfide

c4110503

427

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

428

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

429

B₂F₄

Diboron tetrafluoride

b2f4

430

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

431

C₂FCl₃

fluorotrichloroethene

c2fcl3

432

SbCl₅

Antimony pentachloride

sbcl5

433

ClF₅

chlorinepentafluoride

clf5

434

IF₅

pentafluoroiodine

if5

435

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

436

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

437

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

438

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

439

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

440

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

441

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-

c2211678

442

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,s*)-

c4028562

443

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

444

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

445

C₆H₅CH₂

benzyl radical

benzyl

446

C₆H₅CH₃

toluene

447

C₇H₈

cycloheptatriene

cht

448

C₇H₈

Norbornadiene

norbor

449

C₇H₈

Quadricyclane

qucy

450

C₇H₁₂

Norbornane

nor

451

C₇H₁₆

2-methylhexane

2mhex

452

C₇H₁₆

3-methylhexane

hex3m

453

C₇H₁₆

heptane

454

C₆H₇N

2-Methylpyridine

455

C₆H₅NH₂

aniline

456

C₆H₁₃N

2-Methylpiperidine

pip2m

457

C₆H₁₃N

cyclohexanamine

cham

458

N₂O₅

Dinitrogen pentoxide

n2o5

459

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

460

C₅H₄O₂

furfural

461

C₆H₅O

phenoxy radical

phenoxy

462

C₅H₅NO

2(1H)-Pyridinone

c72762006

463

C₅H₅NO

2(3H)-Pyridinone

c9000048

464

C₅H₅NO

2(5H)-Pyridinone

c9000037

465

C₅H₅NO

2-Pyridinol

c109104

466

C₅H₅NO

3(2H)-Pyridinone

c9000004

467

C₅H₅NO

3(4H)-Pyridinone

c9000026

468

C₅H₅NO

3(6H)-Pyridinone

c9000015

469

C₅H₅NO

3-Pyridinol

c109002

470

C₅H₅NO

4(1H)-Pryidinone

c9000060

471

C₅H₅NO

4(3H)-Pryidinone

c9000059

472

C₅H₅NO

4-Pyridinol

c626642

473

C₆H₅OH

phenol

474

C₆H₆O

2,4-Cyclohexadienone

c24599573

475

C₆H₅SH

Benzenethiol

phsh

476

C₄H₈O₂S

Sulfolane

sulfolane

477

CH(C₂H₃)₃

trivinyl methane

tvm

478

C₆H₁₀O

cyclohexanone

chexo

479

C₆H₁₂O

hexanal

c6h12o

480

CF₃COCl

trifluoroacetyl chloride

cf3cocl

481

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

482

CF₃CHCl₂

1,1-Dichloro-2,2,2-trifluoroethane

cf3chcl2

483

CHCl₂CClF₂

Ethane, 1,2,2-trichloro-1,1-difluoro-

chcl2cclf2

484

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

485

C₆H₅F

Fluorobenzene

bzf

486

C₆H₅Br

bromobenzene

bzbr

487

C₆H₅CCH

phenylacetylene

phac

488

C₆H₅CHCH₂

Styrene

styrene

489

C₈H₈

cyclooctatetraene

cot

490

C₆H₅CH₂CH₃

Ethylbenzene

etbz

491

CH₃C₆H₄CH₃

meta-xylene

mxylene

492

CH₃C₆H₄CH₃

paraxylene

pxylene

493

C₈H₁₆

cyclooctane

cyclooct

494

C₈H₁₈

Octane

c8h18

495

C₆H₅CN

phenyl cyanide

phcn

496

C₄O₄^--

squarate dianion

c4o4--

497

S₈

Octasulfur

498

C₆H₄O₂

parabenzoquinone

pbq

499

C₄H₄N₂O₂

Uracil

uracil

500

C₆H₅OCH₃

Anisole

anisole

501

C₆H₁₂O₂

Methyl pivalate

c598981

502

C₆H₁₂O₂

Hexanoic acid

hexa

503

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

504

CF₂ClCFCl₂

Ethane, 1,1,2-trichloro-1,2,2-trifluoro-

cf2clcfcl2

505

CF₃CCl₃

1,1,1-trifluoro-2,2,2-trichloroethane

cf3ccl3

506

IF₇

Iodine heptafluoride

if7

507

C₆H₄F₂

metadifluorobenzene

mdfb

508

C₆H₄F₂

orthodifluorobenzene

odfb

509

C₆H₄F₂

1,4-difluorobenzene

pdfb

510

C₉H₁₂

n-propyl benzene

prbz

511

C₈H₇N

Indole

indole

512

C₆H₅NO₂

Nitrobenzene

c6h5no2

513

C₁₀H₁₆

adamantane

514

C₃F₈

perfluoropropane

c3f8

515

Fe(CO)₅

Iron pentacarbonyl

ipc

516

Fe(C₅H₅)₂

ferrocene

fecp2

517

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

518

C₁₂H₈

Acenaphthylene

acenaph

519

C₁₂H₁₀

biphenyl

520

C₆F₆

hexafluorobenzene

c6f6

521

C₁₃H₁₀

Fluorene

fluorene

522

C₁₄H₁₀

Anthracene

anth

523

C₁₄H₁₀

Phenanthrene

phenanthrene

524

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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