CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCD /6-31G

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He^-	Helium atom anion	²S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	K	Potassium atom	²S	K_h
22	K^-	Potassium atom anion	¹S	K_h
23	K⁺	Potassium atom cation	¹S	K_h
24	Cu	Copper atom	²S	K_h
25	Cu^-	Copper atom anion	¹S	K_h
26	Cu⁺	Copper atom cation	¹S	K_h
27	LiH	Lithium Hydride	¹Σ	C_∞v
28	LiH^-	lithium hydride anion	²Σ	C_∞v
29	LiH⁺	lithium hydride cation	²Σ	C_∞v
30	NaH	sodium hydride	¹Σ	C_∞v
31	NaH^-	sodium hydride anion	²Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
35	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Ca	Calcium atom	¹S	K_h
43	Ca^-	Calcium atom anion	²D	K_h
44	Ca⁺	Calcium atom cation	²S	K_h
45	Zn	Zinc atom	¹S	K_h
46	BeH	beryllium monohydride	²Σ	C_∞v
47	BeH^-	berylium monohydride anion	¹Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH	Zinc monohydride	²Σ	C_∞v
56	ZnH⁺	Zinc, protonated
57	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
58	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
59	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
60	BeH₂⁺	Beryllium dihydride cation
61	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
62	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
63	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
64	B	Boron atom	²P	K_h
65	B	Boron atom	⁴P	K_h
66	B^-	Boron atom anion	³P	K_h
67	B⁺	Boron atom cation	¹S	K_h
68	Al	Aluminum atom	²P	K_h
69	Al^-	Aluminum atom anion	³P	K_h
70	Al⁺	Aluminum atom cation	¹S	K_h
71	Sc	Scandium atom	²D	K_h
72	Sc⁺	Scandium cation	³D	K_h
73	Ga	Gallium atom	²P
74	Ga^-	Gallium atom anion	³P	O_h
75	Ga⁺	Gallium atom cation	¹S
76	BH	Boron monohydride	¹Σ	C_∞v
77	BH	Boron monohydride	³Π	C_∞v
78	BH^-	boron monohydride anion	²Π	C_∞v
79	BH^-	boron monohydride anion	⁴Σ	C_∞v
80	BH⁺	boron monohydride cation	²Σ	C_∞v
81	AlH^-	aluminum monohydride anion	²Π	C_∞v
82	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
83	ScH	Scandium monohydride	¹Σ	C_∞v
84	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
85	GaH	Gallium monohydride	¹Σ	C_∞v
86	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
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 anion	¹A₁	C_2v
91	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
92	BH₃	boron trihydride	¹A₁^'	D_3h
93	BH₃^-	boron trihydride anion	²A₂^"	D_3h
94	BH₃⁺	boron trihydride cation	²E^'	D_3h
95	BH₃⁺	boron trihydride cation	²B₂	C_2v
96	BH₃⁺	boron trihydride cation		C_2v
97	AlH₃	aluminum trihydride	¹A₁^'	D_3h
98	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
99	AlH₃^-	aluminum trihydride anion		C_3v
100	AlH₃⁺	aluminum trihydride cation	²E	D_3h
101	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
102	ScH₃	Scandium trihydride	¹A₁^'	D_3h
103	ScH₃	Scandium trihydride	¹A₁	C_3v
104	GaH₃	Gallium trihydride	¹A₁^'	D_3h
105	BH₄	borohydride	²B₂	C_2v
106	BH₄^-	borohydride anion	¹A₁	T_d
107	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
108	C	Carbon atom	³P₀	K_h
109	C	Carbon atom	³P₁	K_h
110	C^-	Carbon atom anion	⁴S	K_h
111	C^-	Carbon atom anion	²D	K_h
112	C⁺	Carbon atom cation	²P	K_h
113	Si	Silicon atom	³P	K_h
114	Si	Silicon atom	¹S	K_h
115	Si^-	Silicon atom anion	⁴S	K_h
116	Si⁺	Silicon atom cation	²P	K_h
117	Ti	Titanium atom	³F	K_h
118	Ge	Germanium atom	³P	K_h
119	Ge^-	Germanium anion	⁴S	K_h
120	Ge⁺	Germanium cation	²P	K_h
121	CH	Methylidyne	²Π_1/2	C_∞v
122	CH	Methylidyne	⁴Σ^-	C_∞v
123	CH^-	methylidyne anion	³Σ	C_∞v
124	CH⁺	Methylidyne cation	¹Σ	C_∞v
125	SiH	Silylidyne	²Π	C_∞v
126	SiH^-	silicon monohydride anion	³Σ	C_∞v
127	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
128	GeH	germylidene	²Π	C_∞v
129	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
130	CH₂	Methylene	³B₁	C_2v
131	CH₂	Methylene	³Σ_G	D_∞h
132	CH₂	Methylene	¹A₁	C_2v
133	CH₂^-	methylene anion	²B₁	C_2v
134	CH₂⁺	methylene cation	²A₁	C_2v
135	CH₂⁺	methylene cation	²Π	D_∞h
136	SiH₂	silicon dihydride	³B₁	C_2v
137	SiH₂^-	silicon dihydride anion	²B₁	C_2v
138	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
139	GeH₂	germylene	¹A₁	C_2v
140	GeH₂^-	germylene anion	²B₁	C_2v
141	CH₃	Methyl radical	²A₁	D_3h
142	CH₃^-	methyl anion	¹A₁	C_3v
143	CH₃⁺	methyl cation	¹A₁^'	D_3h
144	SiH₃	Silyl radical	²A₁	C_3v
145	SiH₃^-	Silyl anion	¹A₁	C_3v
146	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
147	GeH₃	Germyl radical	²A₁	C_3v
148	GeH₃⁺	germyl cation	¹A₁^'	D_3h
149	CD₄	methane-d4	¹A₁	T_d
150	CH₂D₂	methane-d2	¹A₁	C_2v
151	CH₃D	methane-d	¹A₁	C_3v
152	CH₄	Methane	¹A₁	T_d
153	CH₄^-	Methane anion	²A₁	T_d
154	CH₄⁺	Methane cation	²B₁	C_2v
155	CH₄⁺	Methane cation	²T₂	T_d
156	CH₄⁺	Methane cation	²B₂	D_2d
157	CHD₃	methane-d3	¹A₁	C_3v
158	SiH₂D₂	silane-d2
159	SiH₄	Silane	¹A₁	T_d
160	GeH₄	Germane	¹A₁	T_d
161	SiH₅⁺	Silane, protonated
162	N	Nitrogen atom	⁴S	K_h
163	N^-	Nitrogen atom anion	³S	K_h
164	N⁺	Nitrogen atom cation	³P	K_h
165	P	Phosphorus atom	⁴S	K_h
166	P^-	Phosphorus atom anion	³P	K_h
167	P⁺	Phosphorus atom cation	³P	K_h
168	V	Vanadium atom	⁴F	K_h
169	V⁺	Vanadium atom cation	⁵D	K_h
170	As	Arsenic atomic	⁴S	K_h
171	As^-	Arsenic anion	³P	K_h
172	As⁺	Arsenic cation	³P	K_h
173	NH	Imidogen	¹Σ⁺	C_∞v
174	NH^-	Imidogen anion	²Π	C_∞v
175	NH⁺	imidogen cation	²Π	C_∞v
176	PH	phosphorus monohydride	³Σ^-	C_∞v
177	PH	phosphorus monohydride	¹Δ	C_∞v
178	PH^-	phosphorus monohydride anion	²Π	C_∞v
179	PH⁺	phosphorus monohydride cation	²Π	C_∞v
180	AsH	Arsenic monohydride	³Σ	C_∞v
181	AsH	Arsenic monohydride	¹Σ	C_∞v
182	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
183	NH₂	Amino radical	²B₁	C_2v
184	NH₂^-	amino anion	¹A₁	C_2v
185	NH₂⁺	Amino cation	³B₁	C_2v
186	NH₂⁺	Amino cation	¹A₁	C_2v
187	PH₂^-	Phosphino anion	¹A₁	C_2v
188	PH₂⁺	Phosphino cation	¹A₁	C_2v
189	AsH₂	Arsenic dihydride	²A₁	C_2v
190	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
191	NH₃	Ammonia	¹A₁	C_3v
192	NH₃^-	Ammonia anion	²A₁	C_3v
193	NH₃⁺	ammonia cation	²A₂^"	D_3h
194	PH₃	Phosphine	¹A₁	C_3v
195	PH₃⁺	Phosphine cation	²A₁	C_3v
196	AsH₃	Arsine	¹A₁	C_3v
197	AsH₃⁺	Arsine cation	²A₁	C_3v
198	AsH₄⁺	Arsonium
199	NH₄	Ammonium radical
200	NH₄⁺	ammonium cation	¹A₁	T_d
201	PH₄	Phosphoranyl radical
202	PH₄⁺	phosphonium cation
203	O	Oxygen atom	³S	K_h
204	O^-	Oxygen atom anion	²P	K_h
205	O⁺	Oxygen atom cation	⁴S	K_h
206	S	Sulfur atom	³P	K_h
207	S	Sulfur atom
208	S^-	Sulfur atom anion	²P	K_h
209	S⁺	Sulfur atom cation	⁴S	K_h
210	Se	Selenium atom	³P	K_h
211	Se^-	Selenium atom anion	²P	K_h
212	Se⁺	Selenium atom cation	⁴S	K_h
213	OH	Hydroxyl radical	²Π	C_∞v
214	OH^-	hydroxide anion	¹Σ	C_∞v
215	OH⁺	hydoxyl cation	³Σ	C_∞v
216	OH⁺	hydoxyl cation	¹Σ	C_∞v
217	HS	Mercapto radical	²Π	C_∞v
218	HS^-	mercapto anion	¹Σ	C_∞v
219	HS⁺	sulfur monohydride cation	³Σ	C_∞v
220	CrH	Chromium hydride	⁶Σ	C_∞v
221	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
222	HSe	Selenium monohydride	²Π	C_∞v
223	HSe^-	selenium monohydride anion	¹Σ	C_∞v
224	HSe⁺	selenium monohydride cation	³Σ	C_∞v
225	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
226	H₂O	Water	¹A₁	C_2v
227	H₂O^-	water anion	²A₁	C_2v
228	H₂O^-	water anion	²A^'	C_s
229	H₂O⁺	water cation	²B₁	C_2v
230	HDO	Water-d1	¹A₁	C_2v
231	H₂S	Hydrogen sulfide	¹A₁	C_2v
232	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
233	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
234	H₂Se	Hydrogen selenide	¹A₁	C_2v
235	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
236	H₃O⁺	hydronium cation	¹A₁	C_3v
237	H₃S⁺	Sulfonium cation	¹A₁	C_3v
238	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
239	F	Fluorine atom	²P	K_h
240	F^-	Fluorine atom anion	¹S	K_h
241	F⁺	Fluorine atom cation	³S	K_h
242	F⁺	Fluorine atom cation	¹D	K_h
243	Cl	Chlorine atom	²P	K_h
244	Cl^-	Chlorine atom anion	¹S	K_h
245	Cl⁺	Chlorine atom cation	³P	K_h
246	Cl⁺	Chlorine atom cation	¹D	K_h
247	Br	Bromine atom	²P	K_h
248	Br^-	Bromine atom anion	¹S	K_h
249	Br⁺	Bromine atom cation	³P	K_h
250	DF	Hydrofluoric acid-d	¹Σ	C_∞v
251	HF	Hydrogen fluoride	¹Σ	C_∞v
252	HF^-	hydrogen fluoride anion	²Σ	C_∞v
253	HF⁺	hydrogen fluoride cation	²Π	C_∞v
254	HCl	Hydrogen chloride	¹Σ	C_∞v
255	HCl^-	hydrogen chloride anion	²Σ	C_∞v
256	HCl⁺	hydrogen chloride cation	²Π	C_∞v
257	HBr	hydrogen bromide	¹Σ	C_∞v
258	HBr^-	hydrogen bromide anion	²Σ	C_∞v
259	HBr⁺	hydrogen bromide cation	²Π	C_∞v
260	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
261	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
262	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
263	Ne	Neon atom	¹S	K_h
264	Ne	Neon atom
265	Ne^-	Neon atom anion	²S	K_h
266	Ne⁺	Neon atom cation	²P	K_h
267	Ar	Argon atom	¹S	K_h
268	Ar^-	Argon atom anion	²S	K_h
269	Ar⁺	Argon atom cation	²P	K_h
270	Kr	Krypton atom	¹S	K_h
271	Kr⁺	Krypton cation	²P	K_h
272	HeLi⁺	Helium Lithium cation
273	NeH	neon hydrogen	²Σ	C_∞v
274	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
275	ArH⁺	Argon hydride cation	¹Σ	C_∞v
276	KrH⁺	Protonated Krypton	¹Σ	C_∞v
277	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
278	Li₂	Lithium diatomic	¹Σ_g	D_∞v
279	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
280	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
281	NaLi	lithium sodium	¹Σ	C_∞v
282	NaLi^-	lithium sodium anion	²Σ	C_∞v
283	NaLi⁺	lithium sodium cation	²Σ	C_∞v
284	LiK	Lithium Potassium	¹Σ	C_∞v
285	Na₂	Sodium diatomic	¹Σ_g	D_∞h
286	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
287	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
288	NaK	Sodium Potassium	¹Σ	C_∞v
289	NaK⁺	Sodium Potassium diatomic cation		1
290	K₂	Potassium diatomic	¹Σ_g	D_∞h
291	LiBe	Lithium Beryllium	²Σ	C_∞v
292	LiMg	Lithium magnesium	²Σ	C_∞v
293	NaBe	Sodium Beryllium	²Σ	C_∞v
294	NaMg	Sodium Magnesium	²Σ	C_∞v
295	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
296	Be₂	Beryllium diatomic	³Π_g	D_∞h
297	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
298	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
299	BeMg	Beryllium Magnesium	¹Σ	C_∞v
300	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
301	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
302	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
303	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
304	LiB	Lithium boride	³Π	C_∞v
305	LiAl	Lithium Aluminum
306	NaAl	Sodium aluminum	¹Σ	C_∞v
307	BeB	Beryllium monoboride	²Π	C_∞v
308	B₂	Boron diatomic	³Σ_g	D_∞h
309	B₂	Boron diatomic	¹Σ_g	D_∞h
310	B₂	Boron diatomic	⁵Σ_u	D_∞h
311	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
312	B₂⁺	Boron diatomic cation	²Π	D_∞h
313	BAl	Boron Aluminum	³Σ	C_∞v
314	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
315	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
316	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
317	BGa	Boron Gallium	³Σ	C_∞v
318	AlGa	Aluminum Gallium	³Σ	C_∞v
319	AlGa	Aluminum Gallium	¹Σ	C_∞v
320	Ga₂	Gallium diatomic	³P_iu
321	HBBH	Diborane(2)	³Σ_G	D_∞h
322	LiBH₄	Lithium borohydride	¹A₁	C_3v
323	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
324	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
325	B₂H₆	Diborane	¹A_g	D_2h
326	B₂H₆⁺	Diborane cation
327	Al₂H₆	dialane	¹A_G	D_2h
328	Ga₂H₆	digallane	¹A_G	D_2h
329	LiC	Lithium Carbide	⁴Σ	C_∞v
330	BeC	Beryllium Carbide	³Σ^-	C_∞v
331	BeC	Beryllium Carbide
332	CaC	Calcium monocarbide
333	BC	boron monocarbide	⁴Σ^-	C_∞v
334	BC	boron monocarbide	²Π	C_∞v
335	BC^-	boron monocarbide anion	³Π_u	C_∞v
336	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
337	BC⁺	boron monocarbide cation	³Σ	C_∞v
338	BC⁺	boron monocarbide cation	¹Σ	C_∞v
339	AlC	Aluminum carbide	⁴Σ	C_∞v
340	BSi	Boron silicide	⁴Σ	C_∞v
341	BSi	Boron silicide	²Σ	C_∞v
342	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
343	C₂	Carbon diatomic	³Π_u	D_∞h
344	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
345	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
346	C₂⁺	carbon diatomic cation	²Π	D_∞h
347	SiC	silicon monocarbide	³Σ	C_∞v
348	SiC	silicon monocarbide	¹Σ	C_∞v
349	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
350	SiC⁺	silicon monocarbide cation	²Π	C_∞v
351	Si₂	Silicon diatomic	³Σ_g	D_∞h
352	Si₂	Silicon diatomic	¹Σ_g	D_∞h
353	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
354	Si₂⁺	silcon diatomic cation	²Π	D_∞h
355	GeC	Germanium monocarbide	¹Σ	C_∞v
356	GeC	Germanium monocarbide
357	SiGe	Silicon Germanium
358	Ge₂	Germanium diatomic	³Σ_g	D_∞h
359	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
360	C₂H	Ethynyl radical	²Σ	C_∞v
361	C₂H^-	Ethynyl anion	¹Σ	C_∞v
362	C₂H⁺	Ethynyl cation	³Π	C_∞v
363	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
364	ZnCH₂	Zinc methylene	³B₁	C_2v
365	ZnCH₂	Zinc methylene	¹A₁	C_2v
366	ZnCH₂	Zinc methylene	¹A^'	C_s
367	C₂H₂	Acetylene	¹Σ_g	D_∞h
368	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
369	C₂H₂⁺	acetylene cation
370	CCH₂	vinylidene	¹A₁	C_2v
371	CCH₂	vinylidene	³B₂	C_2v
372	H₂CC^-	vinylidene anion
373	HCCH^-	acetylene anion
374	HCCH^-	acetylene anion
375	Si₂H₂	disilyne
376	Si₂H₂	disilyne
377	Si₂H₂	disilyne
378	Si₂H₂	disilyne
379	CH₃Li	methyl lithium	¹A₁	C_3v
380	CuCH₃	monomethyl copper	¹A₁	C_3v
381	ZnCH₃	Zinc monomethyl	²A₁	C_3v
382	CH₂BH	methyleneborane	¹A₁	C_2v
383	C₂H₃	vinyl	²A^'	C_s
384	C₂H₃^-	vinyl anion	¹A^'	C_s
385	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
386	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
387	C₂H₄	Ethylene	¹A_g	D_2h
388	C₂H₄^-	Ethylene anion	²B_2g	D_2h
389	C₂H₄^-	Ethylene anion	²A_g	C_2h
390	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
391	C₂H₄⁺	Ethylene cation	²B₃	D₂
392	CH₃CH	methylmethylene	³A^"	C_s
393	CH₂SiH₂	silaethylene	¹A₁	C_2v
394	Si₂H₄	Disilene
395	Si₂H₄	Disilene
396	Si₂H₄	Disilene
397	CH₃BH₂	methylborane	¹A^'	C_s
398	C₂H₅	Ethyl radical	²A^'	C_s
399	C₂H₅^-	Ethyl anion	¹A^'	C_s
400	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
401	C₂H₆	Ethane	¹A_1g	D_3d
402	C₂H₆	Ethane	¹A₁^'	D_3h
403	C₂H₆⁺	ethane cation	²B_g	C_2h
404	C₂H₆⁺	ethane cation	²A_g	C_i
405	Si₂H₆	disilane	¹E_u	D_3d
406	GeH₃CH₃	methyl germane	¹A₁	C_3v
407	C₂H₇⁺	Ethane, protonated	¹A	C₂
408	LiN	Lithium Nitride	³Σ	C_∞v
409	LiN	Lithium Nitride	¹Σ	C_∞v
410	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
411	LiP	Lithium monophosphide
412	LiP	Lithium monophosphide
413	BeN	Beryllium mononitride	⁴Σ	C_∞v
414	BeN	Beryllium mononitride	²Π	C_∞v
415	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
416	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
417	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
418	MgN	Magnesium Nitride
419	MgN	Magnesium Nitride
420	BN^-	boron nitride anion	²Σ	C_∞v
421	AlN^-	aluminum mononitride anion	²Σ	C_∞v
422	AlN⁺	aluminum mononitride cation	²Π	C_∞v
423	BP	Boron monophosphide	³Π	C_∞v
424	BP	Boron monophosphide	¹Σ	C_∞v
425	AlP	Aluminum monophosphide	³Σ	C_∞v
426	AlP	Aluminum monophosphide	³Π	C_∞v
427	AlP	Aluminum monophosphide	¹Σ	C_∞v
428	GaN	Gallium mononitride	³Π	C_∞v
429	GaN	Gallium mononitride	¹Σ	C_∞v
430	GaP	Gallium monophosphide	³Σ	C_∞v
431	GaP	Gallium monophosphide	¹Σ	C_∞v
432	GaAs	Gallium arsenide	³Π
433	GaAs	Gallium arsenide	¹Σ
434	BN	boron nitride	³Π	C_∞v
435	BN	boron nitride	¹Σ	C_∞v
436	BN⁺	boron nitride cation	²Π	C_∞v
437	AlN	Aluminum nitride	³Π_i	C_∞v
438	AlN	Aluminum nitride	¹Σ	C_∞v
439	CN	Cyano radical	²Σ	C_∞v
440	CN^-	cyanide anion	¹Σ	C_∞v
441	CN⁺	Cyano cation	¹Σ	C_∞v
442	CP^-	carbon monophosphide anion	¹Σ	C_∞v
443	CP⁺	carbon monophosphide cation	³Σ	C_∞v
444	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
445	SiN^-	silicon mononitride anion	¹Σ	C_∞v
446	SiN⁺	silicon mononitride cation	³Π	C_∞v
447	SiP	Silicon monophosphide	²Π	C_∞v
448	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
449	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
450	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
451	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
452	N₂	Nitrogen diatomic
453	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
454	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
455	PN	Phosphorus mononitride	¹Σ	C_∞v
456	PN^-	phosphorus nitride anion	²Π	C_∞v
457	PN⁺	phosphorus nitride cation	²Π	C_∞v
458	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
459	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
460	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
461	AsN	Arsenic mononitride	¹Σ	C_∞v
462	AsP	Arsenic monophosphide	¹Σ	C_∞v
463	As₂	Arsenic diatomic	¹Σ_g	D_∞h
464	HNB	hydrogen nitrogen boron	²Σ	C_∞v
465	HNC	hydrogen isocyanide	¹Σ	C_∞v
466	HCN	Hydrogen cyanide	¹Σ	C_∞v
467	HCN^-	Hydrogen cyanide anion	²A^'	C_s
468	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
469	HNC⁺	hydrogen isocyanide cation
470	HCP⁺	Phosphaethyne cation
471	NNH	Dinitrogen monohydride	²A^'	C_s
472	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
473	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
474	LiNH₂	lithium amide
475	HBNH	Boranimine	¹Σ	C_∞v
476	CNH₂	Aminomethylidyne radical	²B₂	C_2v
477	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
478	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
479	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
480	HCNH	methyleneazane	²A^'	CS cis
481	HCNH	methyleneazane	²A^'	CS trans
482	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
483	H₂NN	Isodiazene
484	N₂H₂	(E)-diazene	¹A_g	C_2h
485	N₂H₂	(Z)-Diazene	¹A₁	C_2v
486	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
487	CH₂NH	Methanimine	¹A^'	C_s
488	CH₂NH⁺	Methanimine cation
489	CHNH₂	aminomethylene
490	CHNH₂⁺	Aminocarbene cation
491	CH₂PH	Phosphaethene	¹A^'	C_s
492	BH₂NH₂	Boranamine
493	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
494	N₂H₄	Hydrazine	¹A	C₂
495	N₂H₄⁺	hydrazine cation	²A_G	C_2h
496	CH₃NH₂	methyl amine	¹A^'	C_s
497	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
498	SiH₃NH₂	Silane, amino
499	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
500	BH₃PH₃	borane phosphine

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

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 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 anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

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

AlH₃^-

aluminum trihydride anion

C_3v

100

AlH₃⁺

aluminum trihydride cation

²E

D_3h

101

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

102

ScH₃

Scandium trihydride

¹A₁^'

D_3h

103

ScH₃

Scandium trihydride

¹A₁

C_3v

104

GaH₃

Gallium trihydride

¹A₁^'

D_3h

105

BH₄

borohydride

²B₂

C_2v

106

BH₄^-

borohydride anion

¹A₁

T_d

107

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

108

Carbon atom

³P₀

K_h

109

Carbon atom

³P₁

K_h

110

C^-

Carbon atom anion

⁴S

K_h

111

C^-

Carbon atom anion

²D

K_h

112

C⁺

Carbon atom cation

²P

K_h

113

Silicon atom

³P

K_h

114

Silicon atom

¹S

K_h

115

Si^-

Silicon atom anion

⁴S

K_h

116

Si⁺

Silicon atom cation

²P

K_h

117

Titanium atom

³F

K_h

118

Germanium atom

³P

K_h

119

Ge^-

Germanium anion

⁴S

K_h

120

Ge⁺

Germanium cation

²P

K_h

121

Methylidyne

²Π_1/2

C_∞v

122

Methylidyne

⁴Σ^-

C_∞v

123

CH^-

methylidyne anion

³Σ

C_∞v

124

CH⁺

Methylidyne cation

¹Σ

C_∞v

125

SiH

Silylidyne

²Π

C_∞v

126

SiH^-

silicon monohydride anion

³Σ

C_∞v

127

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

128

GeH

germylidene

²Π

C_∞v

129

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

130

CH₂

Methylene

³B₁

C_2v

131

CH₂

Methylene

³Σ_G

D_∞h

132

CH₂

Methylene

¹A₁

C_2v

133

CH₂^-

methylene anion

²B₁

C_2v

134

CH₂⁺

methylene cation

²A₁

C_2v

135

CH₂⁺

methylene cation

²Π

D_∞h

136

SiH₂

silicon dihydride

³B₁

C_2v

137

SiH₂^-

silicon dihydride anion

²B₁

C_2v

138

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

139

GeH₂

germylene

¹A₁

C_2v

140

GeH₂^-

germylene anion

²B₁

C_2v

141

CH₃

Methyl radical

²A₁

D_3h

142

CH₃^-

methyl anion

¹A₁

C_3v

143

CH₃⁺

methyl cation

¹A₁^'

D_3h

144

SiH₃

Silyl radical

²A₁

C_3v

145

SiH₃^-

Silyl anion

¹A₁

C_3v

146

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

147

GeH₃

Germyl radical

²A₁

C_3v

148

GeH₃⁺

germyl cation

¹A₁^'

D_3h

149

CD₄

methane-d4

¹A₁

T_d

150

CH₂D₂

methane-d2

¹A₁

C_2v

151

CH₃D

methane-d

¹A₁

C_3v

152

CH₄

Methane

¹A₁

T_d

153

CH₄^-

Methane anion

²A₁

T_d

154

CH₄⁺

Methane cation

²B₁

C_2v

155

CH₄⁺

Methane cation

²T₂

T_d

156

CH₄⁺

Methane cation

²B₂

D_2d

157

CHD₃

methane-d3

¹A₁

C_3v

158

SiH₂D₂

silane-d2

159

SiH₄

Silane

¹A₁

T_d

160

GeH₄

Germane

¹A₁

T_d

161

SiH₅⁺

Silane, protonated

162

Nitrogen atom

⁴S

K_h

163

N^-

Nitrogen atom anion

³S

K_h

164

N⁺

Nitrogen atom cation

³P

K_h

165

Phosphorus atom

⁴S

K_h

166

P^-

Phosphorus atom anion

³P

K_h

167

P⁺

Phosphorus atom cation

³P

K_h

168

Vanadium atom

⁴F

K_h

169

V⁺

Vanadium atom cation

⁵D

K_h

170

Arsenic atomic

⁴S

K_h

171

As^-

Arsenic anion

³P

K_h

172

As⁺

Arsenic cation

³P

K_h

173

Imidogen

¹Σ⁺

C_∞v

174

NH^-

Imidogen anion

²Π

C_∞v

175

NH⁺

imidogen cation

²Π

C_∞v

176

phosphorus monohydride

³Σ^-

C_∞v

177

phosphorus monohydride

¹Δ

C_∞v

178

PH^-

phosphorus monohydride anion

²Π

C_∞v

179

PH⁺

phosphorus monohydride cation

²Π

C_∞v

180

AsH

Arsenic monohydride

³Σ

C_∞v

181

AsH

Arsenic monohydride

¹Σ

C_∞v

182

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

183

NH₂

Amino radical

²B₁

C_2v

184

NH₂^-

amino anion

¹A₁

C_2v

185

NH₂⁺

Amino cation

³B₁

C_2v

186

NH₂⁺

Amino cation

¹A₁

C_2v

187

PH₂^-

Phosphino anion

¹A₁

C_2v

188

PH₂⁺

Phosphino cation

¹A₁

C_2v

189

AsH₂

Arsenic dihydride

²A₁

C_2v

190

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

191

NH₃

Ammonia

¹A₁

C_3v

192

NH₃^-

Ammonia anion

²A₁

C_3v

193

NH₃⁺

ammonia cation

²A₂^"

D_3h

194

PH₃

Phosphine

¹A₁

C_3v

195

PH₃⁺

Phosphine cation

²A₁

C_3v

196

AsH₃

Arsine

¹A₁

C_3v

197

AsH₃⁺

Arsine cation

²A₁

C_3v

198

AsH₄⁺

Arsonium

199

NH₄

Ammonium radical

200

NH₄⁺

ammonium cation

¹A₁

T_d

201

PH₄

Phosphoranyl radical

202

PH₄⁺

phosphonium cation

203

Oxygen atom

³S

K_h

204

O^-

Oxygen atom anion

²P

K_h

205

O⁺

Oxygen atom cation

⁴S

K_h

206

Sulfur atom

³P

K_h

207

Sulfur atom

208

S^-

Sulfur atom anion

²P

K_h

209

S⁺

Sulfur atom cation

⁴S

K_h

210

Selenium atom

³P

K_h

211

Se^-

Selenium atom anion

²P

K_h

212

Se⁺

Selenium atom cation

⁴S

K_h

213

Hydroxyl radical

²Π

C_∞v

214

OH^-

hydroxide anion

¹Σ

C_∞v

215

OH⁺

hydoxyl cation

³Σ

C_∞v

216

OH⁺

hydoxyl cation

¹Σ

C_∞v

217

Mercapto radical

²Π

C_∞v

218

HS^-

mercapto anion

¹Σ

C_∞v

219

HS⁺

sulfur monohydride cation

³Σ

C_∞v

220

CrH

Chromium hydride

⁶Σ

C_∞v

221

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

222

HSe

Selenium monohydride

²Π

C_∞v

223

HSe^-

selenium monohydride anion

¹Σ

C_∞v

224

HSe⁺

selenium monohydride cation

³Σ

C_∞v

225

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

226

H₂O

Water

¹A₁

C_2v

227

H₂O^-

water anion

²A₁

C_2v

228

H₂O^-

water anion

²A^'

C_s

229

H₂O⁺

water cation

²B₁

C_2v

230

HDO

Water-d1

¹A₁

C_2v

231

H₂S

Hydrogen sulfide

¹A₁

C_2v

232

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

233

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

234

H₂Se

Hydrogen selenide

¹A₁

C_2v

235

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

236

H₃O⁺

hydronium cation

¹A₁

C_3v

237

H₃S⁺

Sulfonium cation

¹A₁

C_3v

238

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

239

Fluorine atom

²P

K_h

240

F^-

Fluorine atom anion

¹S

K_h

241

F⁺

Fluorine atom cation

³S

K_h

242

F⁺

Fluorine atom cation

¹D

K_h

243

Chlorine atom

²P

K_h

244

Cl^-

Chlorine atom anion

¹S

K_h

245

Cl⁺

Chlorine atom cation

³P

K_h

246

Cl⁺

Chlorine atom cation

¹D

K_h

247

Bromine atom

²P

K_h

248

Br^-

Bromine atom anion

¹S

K_h

249

Br⁺

Bromine atom cation

³P

K_h

250

Hydrofluoric acid-d

¹Σ

C_∞v

251

Hydrogen fluoride

¹Σ

C_∞v

252

HF^-

hydrogen fluoride anion

²Σ

C_∞v

253

HF⁺

hydrogen fluoride cation

²Π

C_∞v

254

HCl

Hydrogen chloride

¹Σ

C_∞v

255

HCl^-

hydrogen chloride anion

²Σ

C_∞v

256

HCl⁺

hydrogen chloride cation

²Π

C_∞v

257

HBr

hydrogen bromide

¹Σ

C_∞v

258

HBr^-

hydrogen bromide anion

²Σ

C_∞v

259

HBr⁺

hydrogen bromide cation

²Π

C_∞v

260

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

261

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

262

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

263

Neon atom

¹S

K_h

264

Neon atom

265

Ne^-

Neon atom anion

²S

K_h

266

Ne⁺

Neon atom cation

²P

K_h

267

Argon atom

¹S

K_h

268

Ar^-

Argon atom anion

²S

K_h

269

Ar⁺

Argon atom cation

²P

K_h

270

Krypton atom

¹S

K_h

271

Kr⁺

Krypton cation

²P

K_h

272

HeLi⁺

Helium Lithium cation

273

NeH

neon hydrogen

²Σ

C_∞v

274

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

275

ArH⁺

Argon hydride cation

¹Σ

C_∞v

276

KrH⁺

Protonated Krypton

¹Σ

C_∞v

277

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

278

Li₂

Lithium diatomic

¹Σ_g

D_∞v

279

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

280

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

281

NaLi

lithium sodium

¹Σ

C_∞v

282

NaLi^-

lithium sodium anion

²Σ

C_∞v

283

NaLi⁺

lithium sodium cation

²Σ

C_∞v

284

LiK

Lithium Potassium

¹Σ

C_∞v

285

Na₂

Sodium diatomic

¹Σ_g

D_∞h

286

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

287

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

288

NaK

Sodium Potassium

¹Σ

C_∞v

289

NaK⁺

Sodium Potassium diatomic cation

290

K₂

Potassium diatomic

¹Σ_g

D_∞h

291

LiBe

Lithium Beryllium

²Σ

C_∞v

292

LiMg

Lithium magnesium

²Σ

C_∞v

293

NaBe

Sodium Beryllium

²Σ

C_∞v

294

NaMg

Sodium Magnesium

²Σ

C_∞v

295

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

296

Be₂

Beryllium diatomic

³Π_g

D_∞h

297

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

298

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

299

BeMg

Beryllium Magnesium

¹Σ

C_∞v

300

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

301

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

302

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

303

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

304

LiB

Lithium boride

³Π

C_∞v

305

LiAl

Lithium Aluminum

306

NaAl

Sodium aluminum

¹Σ

C_∞v

307

BeB

Beryllium monoboride

²Π

C_∞v

308

B₂

Boron diatomic

³Σ_g

D_∞h

309

B₂

Boron diatomic

¹Σ_g

D_∞h

310

B₂

Boron diatomic

⁵Σ_u

D_∞h

311

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

312

B₂⁺

Boron diatomic cation

²Π

D_∞h

313

BAl

Boron Aluminum

³Σ

C_∞v

314

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

315

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

316

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

317

BGa

Boron Gallium

³Σ

C_∞v

318

AlGa

Aluminum Gallium

³Σ

C_∞v

319

AlGa

Aluminum Gallium

¹Σ

C_∞v

320

Ga₂

Gallium diatomic

³P_iu

321

HBBH

Diborane(2)

³Σ_G

D_∞h

322

LiBH₄

Lithium borohydride

¹A₁

C_3v

323

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

324

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

325

B₂H₆

Diborane

¹A_g

D_2h

326

B₂H₆⁺

Diborane cation

327

Al₂H₆

dialane

¹A_G

D_2h

328

Ga₂H₆

digallane

¹A_G

D_2h

329

LiC

Lithium Carbide

⁴Σ

C_∞v

330

BeC

Beryllium Carbide

³Σ^-

C_∞v

331

BeC

Beryllium Carbide

332

CaC

Calcium monocarbide

333

boron monocarbide

⁴Σ^-

C_∞v

334

boron monocarbide

²Π

C_∞v

335

BC^-

boron monocarbide anion

³Π_u

C_∞v

336

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

337

BC⁺

boron monocarbide cation

³Σ

C_∞v

338

BC⁺

boron monocarbide cation

¹Σ

C_∞v

339

AlC

Aluminum carbide

⁴Σ

C_∞v

340

BSi

Boron silicide

⁴Σ

C_∞v

341

BSi

Boron silicide

²Σ

C_∞v

342

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

343

C₂

Carbon diatomic

³Π_u

D_∞h

344

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

345

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

346

C₂⁺

carbon diatomic cation

²Π

D_∞h

347

SiC

silicon monocarbide

³Σ

C_∞v

348

SiC

silicon monocarbide

¹Σ

C_∞v

349

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

350

SiC⁺

silicon monocarbide cation

²Π

C_∞v

351

Si₂

Silicon diatomic

³Σ_g

D_∞h

352

Si₂

Silicon diatomic

¹Σ_g

D_∞h

353

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

354

Si₂⁺

silcon diatomic cation

²Π

D_∞h

355

GeC

Germanium monocarbide

¹Σ

C_∞v

356

GeC

Germanium monocarbide

357

SiGe

Silicon Germanium

358

Ge₂

Germanium diatomic

³Σ_g

D_∞h

359

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

360

C₂H

Ethynyl radical

²Σ

C_∞v

361

C₂H^-

Ethynyl anion

¹Σ

C_∞v

362

C₂H⁺

Ethynyl cation

³Π

C_∞v

363

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

364

ZnCH₂

Zinc methylene

³B₁

C_2v

365

ZnCH₂

Zinc methylene

¹A₁

C_2v

366

ZnCH₂

Zinc methylene

¹A^'

C_s

367

C₂H₂

Acetylene

¹Σ_g

D_∞h

368

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

369

C₂H₂⁺

acetylene cation

370

CCH₂

vinylidene

¹A₁

C_2v

371

CCH₂

vinylidene

³B₂

C_2v

372

H₂CC^-

vinylidene anion

373

HCCH^-

acetylene anion

374

HCCH^-

acetylene anion

375

Si₂H₂

disilyne

376

Si₂H₂

disilyne

377

Si₂H₂

disilyne

378

Si₂H₂

disilyne

379

CH₃Li

methyl lithium

¹A₁

C_3v

380

CuCH₃

monomethyl copper

¹A₁

C_3v

381

ZnCH₃

Zinc monomethyl

²A₁

C_3v

382

CH₂BH

methyleneborane

¹A₁

C_2v

383

C₂H₃

vinyl

²A^'

C_s

384

C₂H₃^-

vinyl anion

¹A^'

C_s

385

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

386

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

387

C₂H₄

Ethylene

¹A_g

D_2h

388

C₂H₄^-

Ethylene anion

²B_2g

D_2h

389

C₂H₄^-

Ethylene anion

²A_g

C_2h

390

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

391

C₂H₄⁺

Ethylene cation

²B₃

D₂

392

CH₃CH

methylmethylene

³A^"

C_s

393

CH₂SiH₂

silaethylene

¹A₁

C_2v

394

Si₂H₄

Disilene

395

Si₂H₄

Disilene

396

Si₂H₄

Disilene

397

CH₃BH₂

methylborane

¹A^'

C_s

398

C₂H₅

Ethyl radical

²A^'

C_s

399

C₂H₅^-

Ethyl anion

¹A^'

C_s

400

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

401

C₂H₆

Ethane

¹A_1g

D_3d

402

C₂H₆

Ethane

¹A₁^'

D_3h

403

C₂H₆⁺

ethane cation

²B_g

C_2h

404

C₂H₆⁺

ethane cation

²A_g

C_i

405

Si₂H₆

disilane

¹E_u

D_3d

406

GeH₃CH₃

methyl germane

¹A₁

C_3v

407

C₂H₇⁺

Ethane, protonated

¹A

C₂

408

LiN

Lithium Nitride

³Σ

C_∞v

409

LiN

Lithium Nitride

¹Σ

C_∞v

410

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

411

LiP

Lithium monophosphide

412

LiP

Lithium monophosphide

413

BeN

Beryllium mononitride

⁴Σ

C_∞v

414

BeN

Beryllium mononitride

²Π

C_∞v

415

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

416

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

417

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

418

MgN

Magnesium Nitride

419

MgN

Magnesium Nitride

420

BN^-

boron nitride anion

²Σ

C_∞v

421

AlN^-

aluminum mononitride anion

²Σ

C_∞v

422

AlN⁺

aluminum mononitride cation

²Π

C_∞v

423

Boron monophosphide

³Π

C_∞v

424

Boron monophosphide

¹Σ

C_∞v

425

AlP

Aluminum monophosphide

³Σ

C_∞v

426

AlP

Aluminum monophosphide

³Π

C_∞v

427

AlP

Aluminum monophosphide

¹Σ

C_∞v

428

GaN

Gallium mononitride

³Π

C_∞v

429

GaN

Gallium mononitride

¹Σ

C_∞v

430

GaP

Gallium monophosphide

³Σ

C_∞v

431

GaP

Gallium monophosphide

¹Σ

C_∞v

432

GaAs

Gallium arsenide

³Π

433

GaAs

Gallium arsenide

¹Σ

434

boron nitride

³Π

C_∞v

435

boron nitride

¹Σ

C_∞v

436

BN⁺

boron nitride cation

²Π

C_∞v

437

AlN

Aluminum nitride

³Π_i

C_∞v

438

AlN

Aluminum nitride

¹Σ

C_∞v

439

Cyano radical

²Σ

C_∞v

440

CN^-

cyanide anion

¹Σ

C_∞v

441

CN⁺

Cyano cation

¹Σ

C_∞v

442

CP^-

carbon monophosphide anion

¹Σ

C_∞v

443

CP⁺

carbon monophosphide cation

³Σ

C_∞v

444

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

445

SiN^-

silicon mononitride anion

¹Σ

C_∞v

446

SiN⁺

silicon mononitride cation

³Π

C_∞v

447

SiP

Silicon monophosphide

²Π

C_∞v

448

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

449

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

450

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

451

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

452

N₂

Nitrogen diatomic

453

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

454

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

455

Phosphorus mononitride

¹Σ

C_∞v

456

PN^-

phosphorus nitride anion

²Π

C_∞v

457

PN⁺

phosphorus nitride cation

²Π

C_∞v

458

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

459

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

460

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

461

AsN

Arsenic mononitride

¹Σ

C_∞v

462

AsP

Arsenic monophosphide

¹Σ

C_∞v

463

As₂

Arsenic diatomic

¹Σ_g

D_∞h

464

HNB

hydrogen nitrogen boron

²Σ

C_∞v

465

HNC

hydrogen isocyanide

¹Σ

C_∞v

466

HCN

Hydrogen cyanide

¹Σ

C_∞v

467

HCN^-

Hydrogen cyanide anion

²A^'

C_s

468

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

469

HNC⁺

hydrogen isocyanide cation

470

HCP⁺

Phosphaethyne cation

471

NNH

Dinitrogen monohydride

²A^'

C_s

472

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

473

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

474

LiNH₂

lithium amide

475

HBNH

Boranimine

¹Σ

C_∞v

476

CNH₂

Aminomethylidyne radical

²B₂

C_2v

477

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

478

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

479

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

480

HCNH

methyleneazane

²A^'

CS cis

481

HCNH

methyleneazane

²A^'

CS trans

482

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

483

H₂NN

Isodiazene

484

N₂H₂

(E)-diazene

¹A_g

C_2h

485

N₂H₂

(Z)-Diazene

¹A₁

C_2v

486

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

487

CH₂NH

Methanimine

¹A^'

C_s

488

CH₂NH⁺

Methanimine cation

489

CHNH₂

aminomethylene

490

CHNH₂⁺

Aminocarbene cation

491

CH₂PH

Phosphaethene

¹A^'

C_s

492

BH₂NH₂

Boranamine

493

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

494

N₂H₄

Hydrazine

¹A

C₂

495

N₂H₄⁺

hydrazine cation

²A_G

C_2h

496

CH₃NH₂

methyl amine

¹A^'

C_s

497

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

498

SiH₃NH₂

Silane, amino

499

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

500

BH₃PH₃

borane phosphine

501

BH₃NH₃

borane ammonia

¹A₁

C_3v

502

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

503

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

504

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

505

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

506

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

507

N₂H₇⁺

ammonia ammonium dimer

508

LiO

lithium oxide

²Σ

C_∞v

509

LiO^-

lithium oxide anion

¹Σ

C_∞v

510

LiO^-

lithium oxide anion

³Σ

C_∞v

511

LiO⁺

lithium oxide cation

³Σ

C_∞v

512

LiO⁺

lithium oxide cation

¹Σ

C_∞v

513

LiS

Lithium monosulfide

²Π

C_∞v

514

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

515

NaO

sodium monoxide

²Σ

C_∞v

516

NaO^-

sodium oxide anion

¹Σ

C_∞v

517

NaO⁺

sodium oxide cation

³Σ

C_∞v

518

Potassium monoxide

²Σ

C_∞v

519

KO⁺

Potassium monoxide cation

³Σ

C_∞v

520

NaS

Sodium sulfide

²Π

C_∞v

521

LiSe

Lithium monoselenide

522

BeO

beryllium oxide

¹Σ

C_∞v

523

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

524

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

525

MgO^-

magnesium oxide anion

²Σ

C_∞v

526

MgO⁺

magnesium oxide cation

²Π

C_∞v

527

CaO

Calcium monoxide

¹Σ

C_∞v

528

MgS^-

magnesium sulfide anion

²Σ

C_∞v

529

MgS⁺

magnesium sulfide cation

²Π

C_∞v

530

CaS

Calcium sulfide

¹Σ

C_∞v

531

ZnO

zinc monoxide

¹Σ

C_∞v

532

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

533

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

534

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

535

boron monoxide

²Σ

C_∞v

536

BO^-

boron monoxide anion

¹Σ

C_∞v

537

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

538

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

539

BS^-

boron monosulfide anion

¹Σ

C_∞v

540

BS⁺

boron monosulfide cation

¹Σ

C_∞v

541

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

542

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

543

ScO

Scandium monoxide

²Σ

C_∞v

544

GaO

Gallium monoxide

²Σ

C_∞v

545

GaS

Gallium monosulfide

546

BO⁺

boron monoxide cation

¹Σ

C_∞v

547

Carbon monoxide

¹Σ

C_∞v

548

Carbon monoxide

³Π

C_∞v

549

CO^-

carbon monoxide anion

²Π

C_∞v

550

CO⁺

carbon monoxide cation

²Σ

C_∞v

551

carbon monosulfide

¹Σ

C_∞v

552

CS^-

carbon monosulfide anion

²Π

C_∞v

553

CS⁺

carbon monosulfide cation

²Σ

C_∞v

554

SiO

Silicon monoxide

¹Σ

C_∞v

555

SiO^-

silicon monoxide anion

²Π

C_∞v

556

SiO⁺

silicon monoxide cation

²Σ

C_∞v

557

SiS

silicon monosulfide

¹Σ

C_∞v

558

SiS^-

silicon monosulfide anion

²Π

C_∞v

559

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

560

TiO

Titanium monoxide

³Δ

C_∞v

561

CSe

Carbon monoselenide

¹Σ

C_∞v

562

CSe^-

Carbon monoselenide anion

²Π

C_∞v

563

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

564

GeO

Germanium monoxide

¹Σ

C_∞v

565

GeS

Germanium monosulfide

¹Σ

C_∞v

566

SiSe

Silicon Monoselenide

567

SiSe⁺

Silicon Monoselenide cation

568

GeSe

Germanium monoselenide

569

Nitric oxide

²Π

C_∞v

570

NO^-

nitric oxide anion

³Σ

C_∞v

571

NO^-

nitric oxide anion

¹Δ

C_∞v

572

NO⁺

nitric oxide cation

¹Σ

C_∞v

573

NS^-

nitrogen sulfide anion

³Σ

C_∞v

574

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

575

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

576

Phosphorus monoxide

²Π

C_∞v

577

PO^-

phosphorus monoxide anion

³Σ

C_∞v

578

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

579

phosphorus sulfide

²Σ

C_∞v

580

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

581

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

582

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

583

Vanadium monoxide

⁴Σ^-

584

AsO

Arsenic monoxide

²Π

C_∞v

585

NSe

Nitrogen monoselenide

²Π

C_∞v

586

AsS

Arsenic monosulfide

²Π

C_∞v

587

PSe

Phosphorus monoselenide

²Π

C_∞v

588

AsSe

Arsenic monoselenide

²Π

C_∞v

589

O₂

Oxygen diatomic

³Σ_g

D_∞h

590

O₂

Oxygen diatomic

¹Δ_g

D_∞h

591

O₂^-

oxygen diatomic anion

²Π

D_∞h

592

O₂^--

dioxygen dianion

593

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

594

Sulfur monoxide

³Σ

C_∞v

595

Sulfur monoxide

¹Σ

C_∞v

596

SO^-

sulfur monoxide anion

²Π

C_∞v

597

SO⁺

sulfur monoxide cation

²Π

C_∞v

598

S₂

Sulfur diatomic

³Σ_g

D_∞h

599

S₂

Sulfur diatomic

¹Σ

D_∞h

600

S₂^-

sulfur diatomic anion

²Π

D_∞h

601

S₂⁺

sulfur diatomic cation

²Π

D_∞h

602

SeO

Selenium monoxide

³Σ

C_∞v

603

SeO

Selenium monoxide

¹?

C_∞v

604

SeO^-

selenium monoxide anion

²Π

C_∞v

605

SeO⁺

selenium monoxide cation

²Π

C_∞v

606

SeS

Selenium monosulfide

³Σ

C_∞v

607

SeS^-

selenium monosulfide anion

²Π

C_∞v

608

SeS⁺

selenium monosulfide cation

²Π

C_∞v

609

Se₂

Selenium diatomic

³Σ_g

D_∞h

610

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

611

Se₂^-

selenium diatomic anion

²Π

D_∞h

612

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

613

LiOH

lithium hydroxide

¹Σ

C_∞v

614

KOH

Potassium hydroxide

¹Σ

C_∞v

615

BeOH

beryllium monohydroxide

²A^'

C_s

616

BeOH

beryllium monohydroxide

²Σ

C_∞v

617

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

618

HBO

Boron hydride oxide

¹Σ

C_∞v

619

HBS

hydrogen boron sulfide

¹Σ

C_∞v

620

COH

Hydroxymethylidyne

621

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

622

HCO

Formyl radical

²A^'

C_s

623

HCO^-

formyl anion

¹A^'

C_s

624

HCO⁺

Formyl cation

¹Σ

C_∞v

625

HCS

Thioformyl radical

²A^'

C_s

626

HCS^-

Thioformyl anion

¹A^'

C_s

627

HCS⁺

Thioformyl cation

¹Σ

C_∞v

628

HNO

Nitrosyl hydride

¹A^'

C_s

629

HNO^-

Nitrosyl hydride anion

²A^"

C_s

630

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

631

NOH

Hydroxyimidogen

³A^"

C_s

632

NOH⁺

O-protonated nitric oxide

²A^'

C_s

633

HNS

Sulfur imide

¹A^'

C_s

634

HNS^-

Sulfur imide anion

²A

C_s

635

HO₂

Hydroperoxy radical

²A^"

C_s

636

HO₂^-

Hydroperoxy anion

¹A^'

C_s

637

HO₂⁺

Hydroperoxy cation

³A^"

C_s

638

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

639

HSO⁺

Sulfur Monoxide, S-protonated

640

SOH

Sulfur Hydroxide

641

SOH⁺

Sulfur Monoxide, protonated

642

HS₂

Thiosulfeno radical

²A^"

C_s

643

H₂CO

Formaldehyde

¹A₁

C_2v

644

H₂CO^-

formaldehyde anion

²A^'

C_s

645

H₂CO^-

formaldehyde anion

646

H₂CO⁺

formaldehyde cation

²B₂

C_2v

647

HOCH

hydroxycarbene

¹A^'

CS trans

648

HOCH

hydroxycarbene

¹A^'

CS cis

649

H₂CS

Thioformaldehyde

¹A₁

C_2v

650

H₂CS^-

thioformaldehyde anion

651

H₂CS^-

thioformaldehyde anion

652

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

653

H₂CSe

Selenoformaldehyde

654

H₂NO

nitroxide

²B₁

C_2v

655

H₂NO

nitroxide

²A^'

C_s

656

H₂O₂

Hydrogen peroxide

¹A

C₂

657

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

658

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

659

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

660

H₂OO

water oxide

661

HOSH

hydrogen thioperoxide

662

H₂S₂

Disulfane

¹A

C₂

663

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

664

H₂Se₂

hydrogen diselenide

665

CH₂OH

Hydroxymethyl radical

²A

C₁

666

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

667

CH₃O^-

methoxy anion

¹A₁

C_3v

668

CH₃O⁺

Methoxy cation

³A₁

C_3v

669

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

670

NH₂OH

hydroxylamine

¹A^'

C_s

671

NH₂OH⁺

Hydroxylamine cation

672

NH₃O

Ammonia Oxide

¹A₁

C_3v

673

H₂POH

Phosphinous acid

¹A₁^'

CS trans

674

H₂POH

Phosphinous acid

¹A₁^'

CS cis

675

H₃PO

Phosphine oxide

¹A₁

C_3v

676

NH₂SH

Thiohydroxylamine

677

NH₂SH

Thiohydroxylamine

678

NH₃S

sulfidoazane

679

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

680

CH₃OH

Methyl alcohol

¹A^'

C_s

681

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

682

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

683

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

684

CH₃OH⁺

Methyl alcohol cation

²A

C₁

685

CH₃SH

Methanethiol

¹A^'

C_s

686

CH₃SH⁺

Methanethiol cation

²A^"

C_s

687

SiH₃OH

silanol

688

CH₃SeH

Methane selenol

¹A^'

C_s

689

NH₂OH₂⁺

protonated hydroxylamine

690

NH₃OH⁺

N-protonated hydroxylamine

691

H₂OH₂O

water dimer

¹A^'

C_s

692

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

693

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

694

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

695

LiF

lithium fluoride

¹Σ

C_∞v

696

LiCl

lithium chloride

¹Σ

C_∞v

697

LiCl^-

lithium chloride anion

²Σ

C_∞v

698

LiCl⁺

lithium chloride cation

²Π

C_∞v

699

NaF

sodium fluoride

¹Σ

C_∞v

700

NaF^-

sodium fluoride anion

²Σ

C_∞v

701

NaF⁺

sodium fluoride cation

²Σ

C_∞v

702

Potassium Fluoride

¹Σ

C_∞v

703

NaCl

Sodium Chloride

¹Σ

C_∞v

704

NaCl^-

sodium chloride anion

²Σ

C_∞v

705

NaCl⁺

sodium chloride cation

²Π

C_∞v

706

KCl

Potassium Chloride

¹Σ

C_∞v

707

CuF

Copper monofluoride

¹Σ

C_∞v

708

LiBr

Lithium Bromide

¹Σ

C_∞v

709

LiBr^-

lithium bromide anion

²Σ

C_∞v

710

LiBr⁺

lithium bromide cation

²Π

C_∞v

711

CuCl

Copper monochloride

¹Σ

C_∞v

712

NaBr

Sodium Bromide

¹Σ

C_∞v

713

NaBr^-

sodium bromide anion

²Σ

C_∞v

714

NaBr⁺

sodium bromide cation

²Π

C_∞v

715

KBr

Potassium Bromide

¹Σ

C_∞v

716

LiF^-

lithium fluoride anion

²Σ

C_∞v

717

LiF⁺

lithium fluoride cation

²Π

C_∞v

718

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

719

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

720

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

721

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

722

CaF

Calcium monofluoride

²Σ

C_∞v

723

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

724

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

725

CaCl

calcium monochloride

²Σ

C_∞v

726

TiCl

Titanium Monochloride

⁴Σ

C_∞v

727

ZnF

Zinc monofluoride

²Σ

C_∞v

728

ZnCl

Zinc monochloride

²Σ

C_∞v

729

CaBr

Calcium monobromide

730

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

731

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

732

Boron monofluoride

¹Σ

C_∞v

733

BF^-

Boron monofluoride anion

²Π

C_∞v

734

BF⁺

Boron monofluoride cation

²Σ

C_∞v

735

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

736

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

737

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

738

BCl^-

boron monochloride anion

²Π

C_∞v

739

BCl⁺

boron monochloride cation

²Σ

C_∞v

740

AlCl

Aluminum monochloride

¹Σ

C_∞v

741

AlCl^-

aluminum monochloride anion

²Π

C_∞v

742

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

743

ScF

Scandium monofluoride

¹Σ

C_∞v

744

BBr

Boron monobromide

¹Σ

C_∞v

745

GaF

Gallium monofluoride

¹Σ

C_∞v

746

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

747

AlBr

Aluminum monobromide

748

GaCl

Gallium monochloride

¹Σ_G

C_∞v

749

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

750

GaBr

Gallium monobromide

751

Fluoromethylidyne

²Π

C_∞v

752

CF^-

carbon monofluoride anion

³Σ

C_∞v

753

CF^-

carbon monofluoride anion

¹Σ

C_∞v

754

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

755

CCl^-

carbon monochloride anion

³Σ

C_∞v

756

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

757

SiF

silicon monofluoride

²Π

C_∞v

758

SiF^-

silicon monofluoride anion

³Σ

C_∞v

759

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

760

SiCl

Clorosilylidyne

²Π

C_∞v

761

SiCl^-

silicon monochloride anion

³Σ

C_∞v

762

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

763

CBr

Carbon monobromide

²Π

C_∞v

764

GeF

Germanium monofluoride

²Π

C_∞v

765

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

766

GeCl

Germanium monochloride

²Π

C_∞v

767

GeCl⁺

Germanium monochloride cation

768

SiBr

Silicon monobromide

²Π

C_∞v

769

SiBr⁺

Silicon monobromide cation

770

nitrogen fluoride

¹Σ

C_∞v

771

NF^-

nitrogen monofluorine anion

²Π

C_∞v

772

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

773

NCl

nitrogen monochloride

³Σ

C_∞v

774

NCl

nitrogen monochloride

¹Σ

C_∞v

775

NCl^-

nitrogen monochloride anion

²Π

C_∞v

776

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

777

phosphorus monofluoride

¹Δ

C_∞v

778

PF^-

phosphorus monofluoride anion

²Π

C_∞v

779

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

780

PCl

phosphorus chloride

¹Σ

C_∞v

781

PCl^-

phosphorus monochloride anion

²Π

C_∞v

782

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

783

AsF

Arsenic monofluoride

³Σ

C_∞v

784

AsF

Arsenic monofluoride

¹Δ

C_∞v

785

NBr

nitrogen monobromide

³Σ^-

C_∞v

786

AsCl

Arsenic monochloride

³Σ

C_∞v

787

PBr

Phosphorus monobromide

788

Oxygen monofluoride

²Π

C_∞v

789

FO^-

flourine oxide anion

¹Σ

C_∞v

790

FO⁺

fluorine monoxide cation

³Σ

C_∞v

791

ClO

Monochlorine monoxide

²Π

C_∞v

792

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

793

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

794

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

795

Monosulfur monofluoride

²Π

C_∞v

796

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

797

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

798

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

799

SCl

sulfur monochloride

²Π

C_∞v

800

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

801

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

802

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

803

BrO

Bromine monoxide

²Π

C_∞v

804

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

805

BrO⁺

Bromine monoxide cation

806

SeF

Selenium monofluoride

²Π

C_∞v

807

SBr

Sulfur monobromide radical

808

SBr⁺

Sulfur monobromide cation

809

SeCl

Selenium monochloride

²Π

C_∞v

810

SeBr

Selenium monobromide

811

BrCl

Bromine monochloride

¹Σ

C_∞v

812

F₂

Fluorine diatomic

¹Σ_g

D_∞h

813

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

814

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

815

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

816

ClF^-

clorine monofluoride anion

²Σ

C_∞v

817

ClF⁺

clorine monofluoride cation

²Π

C_∞v

818

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

819

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

820

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

821

BrF

Bromine monofluoride

¹Σ

C_∞v

822

BrF^-

bromine fluoride anion

²Σ

C_∞v

823

BrF⁺

bromine fluoride cation

²Π

C_∞v

824

BrCl^-

bromine chloride anion

²Σ

C_∞v

825

BrCl⁺

bromine chloride cation

²Π

C_∞v

826

Br₂

Bromine diatomic

¹Σ_g

D_∞h

827

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

828

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

829

HCF

Fluoromethylene

¹A^'

C_s

830

HCF

Fluoromethylene

³A^"

C_s

831

HCCl

Chloromethylene

¹A^'

C_s

832

HCCl

Chloromethylene

³A^"

C_s

833

HSiF

fluorosilylene

834

HSiCl

Chlorosilylene

835

HSiBr

monobromosilylene

836

CHBr

bromomethylene

¹A^'

C_s

837

CHBr

bromomethylene

³A^"

C_s

838

HOF

Hypofluorous acid

¹A^'

C_s

839

HOCl

hypochlorous acid

¹A^'

C_s

840

HOCl⁺

hypochlorous acid cation

841

HOBr

Hypobromous acid

¹A^'

C_s

842

HOBr⁺

Hypobromous acid cation

²A^"

C_s

843

F₂H⁺

Fluorine, protonated

¹A^'

C_s

844

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

845

ClFH⁺

Chlorine fluoride, F-protonated

846

FClH⁺

Chlorine fluoride, Cl-protonated

847

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

848

CH₂Br

bromomethyl radical

²A^'

C_s

849

CH₂Br

bromomethyl radical

850

CH₂F

fluoromethyl radical

²A

C_s

851

CH₂F⁺

fluoromethyl cation

852

CH₂Cl⁺

chloromethyl cation

853

CH₂Cl

chloromethyl radical

²A^'

C_s

854

CH₂Cl

chloromethyl radical

²B₁

C_2v

855

NH₂F

monofluoroamine

¹A^'

C_s

856

NH₂Cl

chloramine

¹A^'

C_s

857

CH₃F⁺

methyl fluoride cation

858

CD₃F

methylfluoride-d3

¹A₁

C_3v

859

CH₃F

Methyl fluoride

¹A₁

C_3v

860

CD₃Cl

methyl chloride d3

¹A₁

C_3v

861

CH₃Cl

Methyl chloride

¹A₁

C_3v

862

CH₃Cl⁺

Methyl chloride cation

863

SiH₃F

monofluorosilane

¹A₁

C_3v

864

SiH₃Cl

chlorosilane

¹A₁

C₁

865

CH₃Br

methyl bromide

¹A₁

C_3v

866

GeH₃F

monofluorogermane

867

GeH₃Cl

monochlorogermane

868

SiH₃Br

bromosilane

¹A₁

C_3v

869

NH₃Cl⁺

protonated monochloroammonia

870

CH₃ClH⁺

methyl chloride, protonated

871

NH₄Cl

Ammonium chloride

872

LiNe⁺

Lithium Neon cation

873

Ne₂

Neon diatomic

¹Σ_g

D_∞h

874

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

875

Ar₂

Argon diatomic

¹S_g

D_∞h

876

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

877

Li₃

Lithium trimer

²B₂

C_2v

878

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

879

C₃

carbon trimer

¹Σ_g

D_∞h

880

C₃

carbon trimer

¹A₁

C_2v

881

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

882

SiC₂

Silicon dicarbide

883

C₃H₃

cyclopropenyl radical

²A^'

C_s

884

C₃H₃^-

Propargyl anion

¹A^'

C_s

885

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

886

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

887

C₃H₄

cyclopropene

¹A₁

C_2v

888

CH₂CCH₂

allene

¹A₁

D_2d

889

CH₃CCH

propyne

¹A^'

C_3v

890

C₃H₅

Allyl radical

²A₂

C_2v

891

C₃H₅

Allyl radical

²A^"

C_s

892

C₃H₅⁺

Allyl cation

¹A₁

C_2v

893

CH₃CHCH

1-propenyl radical

²A^'

C_s

894

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

895

C₃H₆

Cyclopropane

¹A₁^'

D_3h

896

CH₂CHCH₃

Propene

¹A^'

C_s

897

C₃H₇

n-Propyl radical

²A^"

C₁

898

C₃H₇⁺

cyclopropane, protonated

899

CH₃CHCH₃

Isopropyl radical

²A

C₂

900

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

901

C₃H₈

Propane

¹A₁

C_2v

902

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

903

Si₃H₈

trisilane

904

LiCN

lithium cyanide

¹Σ

C*V LiCN

905

LiCN

lithium cyanide

¹A^'

C_s

906

LiCN

lithium cyanide

¹Σ

C*V LiNC

907

NaCN

Sodium Cyanide

¹Σ

C_∞v

908

NaCN

Sodium Cyanide

¹A

C_s

909

NaCN

Sodium Cyanide

¹Σ

C_∞v

910

KCN

Potassium cyanide

¹Σ

C_∞v

911

KCN

Potassium cyanide

¹Σ

C_∞v

912

KCN

Potassium cyanide

¹A^'

C_s

913

ZnCN

Zinc monocyanide

²Σ

C_∞v

914

ZnNC

Zinc isocyanide

²Σ

C_∞v

915

AlCN

Aluminum monocyanide

916

AlNC

Aluminum isocyanide

917

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

918

CNN

Diazocarbene

919

NCN

Cyanoimidogen

³Σ_g

D_∞h

920

NCN

Cyanoimidogen

¹Σ_g

D_∞h

921

N₃

azide radical

²Π_g

D_∞h

922

N₃^-

azide anion

¹Σ_G

D_∞h

923

N₃⁺

azide cation

³Σ_g

D_∞h

924

N₃⁺

azide cation

³Σ

C_∞v

925

HCCN

cyanomethylene

³A^"

C_s

926

HCCN

cyanomethylene

³Σ

C_∞v

927

HCCN

cyanomethylene

928

HN₃

hydrogen azide

¹A^'

C_s

929

HN₃⁺

Hydrazoic acid cation

930

HNCNH

diiminomethane

¹A

C₂

931

CH₂N₂

diazirine

¹A₁

C_2v

932

CH₂NN

diazomethane

¹A₁

C_2v

933

NH₂CN

cyanamide

¹A^'

C_s

934

NH₂CN

cyanamide

¹A₁

C_2v

935

HNNNH⁺

1,2-Triazadienium

936

NH₂NN⁺

hydrazoic acid, protonated

937

CH₃CN

Acetonitrile

¹A₁

C_3v

938

CH₃CN^-

acetonitrile anion

²E

C_3v

939

CH₃CN^-

acetonitrile anion

²A^'

C_s

940

CH₃CN⁺

Acetonitrile cation

²E

C_3v

941

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

942

CH₃NC

methyl isocyanide

¹A₁

C_3v

943

CHNCH₂

2H-Azirine

944

CHNHCH

1H-Azirine

945

H₂CCNH

Ethenimine

946

H₂CNCH

methyleneaminomethylene

947

HCCNH₂

Ethynamine

948

HCNCH₂⁺

2H-Azirine cation

949

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

950

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

951

NH₂CNH⁺

cyanamide, cn protonated

952

NH₃CN⁺

cyanamide, amine protonated

953

CH₂CHNH

vinylazine

²A^"

CS cis

954

CH₂CHNH

vinylazine

²A^"

CS trans

955

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

956

NHCHNH₂

aminomethanimine

¹A

C₁

957

CH₂CHNH₂

aminoethene

¹A

C₁

958

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

959

CH₃CHNH

ethanimine

¹A^'

CS NH up

960

CH₃CHNH

ethanimine

¹A^'

CS NH down

961

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

962

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

963

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

964

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

965

CH₃CH₂NH₂

Ethylamine

966

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

967

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

968

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

969

Li₂O

dilithium oxide

¹Σ_g

D_∞h

970

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

971

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

972

Li₂S

dilithium sulfide

¹A₁

C_2v

973

Na₂O

disodium monoxide

¹Σ_g

Linear

974

Na₂O

disodium monoxide

¹A₁

C_2v

975

Na₂S

Sodium sulfide

976

Na₂S

Sodium sulfide

977

LiO₂

Lithium dioxide

978

NaO₂

Sodium superoxide

979

CCO

Dicarbon monoxide

³Σ

C_∞v

980

CCO

Dicarbon monoxide

¹Π

C_∞v

981

CNO^-

fulminate

¹Σ

C_∞v

982

NCO

isocyanato radical

²Π

C_∞v

983

NCO^-

cyanate

¹Σ

C_∞v

984

SCN

thiocyanato radical

²Π

C_∞v

985

SCN^-

thiocyanide anion

¹Σ

C_∞v

986

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

987

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

988

N₂O

Nitrous oxide

¹Σ

C_∞v

989

N₂O^-

Nitrous oxide anion

²A^'

C_s

990

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

991

NNS

Nitrogen sulfide

¹Σ

C_∞v

992

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

993

CO₂

Carbon dioxide

¹Σ_g

D_∞h

994

CO₂^-

Carbon dioxide anion

²A₁

C_2v

995

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

996

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

997

OCS

Carbonyl sulfide

¹Σ

C_∞v

998

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

999

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1000

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1001

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1002

TiO₂

Titanium dioxide

¹A₁

C_2v

1003

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1004

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1005

OCSe

Carbonyl selenide

¹Σ

C_∞v

1006

SCSe

Carbon sulfide selenide

1007

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1008

CSe₂

Carbon diselenide

¹A₁

D_∞h

1009

NO₂

Nitrogen dioxide

²A₁

C_2v

1010

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1011

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1012

NSO

sulfinyl amidogen

1013

PO₂

Phosphorus dioxide

²A₁

C_2v

1014

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1015

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1016

SNO

Nitrogen oxide sulfide

1017

AsO₂

Aresenic dioxide

²A₁

C_2v

1018

O₃

Ozone

¹A₁

C_s

1019

O₃^-

Ozone anion

²B₁

C_2v

1020

O₃⁺

Ozone cation

²A₁

C_2v

1021

SO₂

Sulfur dioxide

¹A₁

C_2v

1022

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1023

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1024

SSO

Disulfur monoxide

¹A^'

C_s

1025

S₃

Sulfur trimer

¹A₁

C_2v

1026

S₃

Sulfur trimer

1027

S₃^-

Sulfur trimer anion

²B₁

C_2v

1028

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1029

SeO₂

Selenium dioxide

¹A₁

C_2v

1030

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1031

HCCO

ketenyl radical

²Π

C_∞v

1032

HCCO

ketenyl radical

²A^"

C_s

1033

HCNO

fulminic acid

¹Σ

C_∞v

1034

HCNO

fulminic acid

¹A^'

C_s

1035

HNCO

Isocyanic acid

¹A^'

C_s

1036

HOCN

cyanic acid

¹A^'

C_s

1037

HNCS

Isothiocyanic acid

1038

HNCS

Isothiocyanic acid

1039

HSCN

thiocyanic acid

¹A^'

C_s

1040

HCO₂^-

formate anion

¹A₁

C_2v

1041

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1042

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1043

HCOO

formate neutral radical

²A^'

C_s

1044

HOCO

Hydrocarboxyl radical

¹A^'

cis

1045

HOCO

Hydrocarboxyl radical

¹A^'

trans

1046

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1047

HNO₂

Nitrous acid

¹A^'

C_s

1048

HNO₂⁺

nitrous acid cation

²A^'

C_s

1049

O₃H⁺

protonated ozone

¹A^'

C_s

1050

O₃H⁺

protonated ozone

1051

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1052

C₂H₂O

Oxirene

¹A₁

C_2v

1053

CH₂CO

Ketene

¹A₁

C_2v

1054

CH₂CO⁺

Ketene cation

²B₁

C_2v

1055

HCCOH

ethynol

¹A^'

C_s

1056

CH₂CS

Thioketene

1057

Be(OH)₂

Beryllium hydroxide

1058

Be(OH)₂

Beryllium hydroxide

1059

Be(OH)₂

Beryllium hydroxide

1060

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1061

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1062

NH₂NO

Nitrosamide

¹A

C₁

1063

CH₂O₂

Dioxirane

¹A₁

C_2v

1064

H₂COO

Dioxymethyl radical

²A^'

C_s

1065

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1066

HCOOH

Formic acid

¹A^'

C_s

1067

HCOOH

Formic acid

1068

H₂O₃

Hydrogen trioxide

¹A

C₂

1069

HSSSH

trisulfane

¹A

C₂

1070

HSSSH

trisulfane

¹A^'

C_s

1071

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1072

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1073

BH₃CO

Borane carbonyl

¹A₁

C_3v

1074

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1075

CH₂CHO

Vinyloxy radical

²A^"

C_s

1076

CH₂COH⁺

ketene, protonated

1077

CH₃CO

Acetyl radical

²A^'

C_s

1078

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1079

CH₂NOH

formaldoxime

¹A^'

C_s

1080

CH₃NO

nitrosomethane

¹A^'

C_s

1081

CHONH₂

formamide

¹A^'

Planar

1082

CHONH₂

formamide

¹A

Non-Planar

1083

CNOH₃

1,2-oxaziridine

¹A

C₁

1084

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1085

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1086

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1087

CHSNH₂

thioformamide

1088

NHCHSH

Methanimidothioic acid

1089

CH₂OOH

CH2OOH radical

²A

C₁

1090

CH₃OO

methylperoxy radical

²A^"

C_s

1091

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1092

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1093

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1094

C₂H₄O⁺

ethylene oxide cation

1095

CH₂CHOH

ethenol

¹A^'

C_s

1096

CH₃CHO

Acetaldehyde

¹A^'

C_s

1097

CH₃CHO⁺

acetaldehyde cation

1098

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1099

C₂H₄S

Thiirane

¹A₁

C_2v

1100

CH₂CHSH

Ethenethiol

1101

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1102

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1103

NH₂CHOH⁺

Formamide, O-protonated

1104

CH₂(OH)₂

methanediol

¹A

C₂

1105

CH₃OOH

Methyl peroxide

¹A

C₁

1106

CH₃SSH

Hydrogen methyl disulfide

1107

HSCH₂SH

Methanedithiol

1108

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1109

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1110

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1111

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1112

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1113

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1114

CH₃OCH₂

methoxymethyl radical

²A

C₁

1115

NH₂CH₂OH

aminomethanol

1116

CH₃CH₂OH

Ethanol

¹A^'

C_s

1117

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1118

CH₃CH₂SH

ethanethiol

¹A

C₁

1119

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1120

CH₃SCH₃⁺

dimethyl sulfide cation

1121

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1122

CuF₂

Copper difluoride

²Π_g

D_∞h

1123

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1124

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1125

FCN

Cyanogen fluoride

¹Σ

C_∞v

1126

BrCN

Cyanogen bromide

¹Σ

C_∞v

1127

FBO

Boron monofluoride monoxide

1128

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1129

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1130

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1131

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1132

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1133

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1134

BeBr₂

Beryllium bromide

1135

CaBr₂

Calcium dibromide

1136

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1137

FCO

Carbonyl fluoride

²A^'

C_s

1138

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1139

ClCO

carbonyl monochloride

²A^'

C_s

1140

BF₂

Boron difluoride radical

²A₁

C_2v

1141

FNO

Nitrosyl fluoride

¹A^'

C_s

1142

ClNO

Nitrosyl chloride

¹A^'

C_s

1143

FNS

Thionitrosyl fluoride

¹A^'

C_s

1144

FSN

Thiazyl fluoride

¹A^'

C_s

1145

OPCl

Phosphorus oxychloride

1146

BrNO

Nitrosyl bromide

¹A^'

C_s

1147

CF₂

Difluoromethylene

¹A₁

D_∞h

1148

CF₂

Difluoromethylene

³B₁

C_2v

1149

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1150

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1151

CFCl

chlorofluoromethylene

¹A^'

C_s

1152

SiF₂

Silicon difluoride

¹A₁

C_2v

1153

SiF₂

Silicon difluoride

³B₁

C_2v

1154

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1155

CCl₂

dichloromethylene

¹A₁

C_2v

1156

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1157

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1158

GeF₂

Germanium difluoride

¹A₁

C_2v

1159

GeCl₂

Germanium dichloride

¹A₁

C_2v

1160

CBr₂

dibromomethylene

¹A₁

C_2v

1161

CBr₂

dibromomethylene

³B₁

C_2v

1162

FOO⁺

Fluorine dioxide cation

1163

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1164

OClO

Chlorine dioxide

²B₁

D_∞h

1165

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1166

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1167

ClSO

Sulfur chloride oxide

²A^"

C_s

1168

BrOO

Bromine dioxide

1169

OBrO

Bromine dioxide radical

²B₁

C_2v

1170

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1171

PF₂

Phosphorus difluoride

1172

PF₂⁺

Phosphorus difluoride cation

1173

FClO

chlorosyl fluoride

¹A^'

C_s

1174

ClOF

Chlorine hypofluorite

¹A^'

C_s

1175

SF₂

sulfur difluoride

¹A₁

C_2v

1176

SF₂^-

sulfur difluoride anion

²A^'

C_s

1177

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1178

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1179

SCl₂

Sulfur dichloride

¹A₁

C_2v

1180

SeF₂

Selenium difluoride

1181

BrOCl

Bromine hypochlorite

¹A^'

C_s

1182

SeCl₂

Selenium Dichloride

1183

SBr₂

Sulfur dibromide

1184

SeBr₂

Selenium dibromide

1185

BrOBr

Bromine oxide

¹A₁

C_2v

1186

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1187

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1188

Br₃^-

tribromide anion

1189

SFCl

Sulfur chloride fluoride

1190

HCCF

Fluoroacetylene

¹Σ

C_∞v

1191

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1192

HCCCl

Chloroacetylene

¹Σ

C_∞v

1193

HCCBr

bromoacetylene

¹Σ

C_∞v

1194

HFCO

formyl fluoride

¹A^'

C_s

1195

HFCO⁺

formyl fluoride cation

²A^'

C_s

1196

COHCl

Formyl chloride

¹A^'

C_s

1197

COHBr

Formyl bromide

¹A^'

C_s

1198

CHCl₂

dichloromethyl radical

²B₁

C_2v

1199

CHCl₂

dichloromethyl radical

²A^'

C_s

1200

CHF₂

difluoromethyl radical

²A

C_s

1201

CHF₂⁺

difluoromethyl cation

1202

CHFCl

Chlorofluoromethyl radical

1203

CHFCl⁺

Chlorofluoromethyl cation

1204

CHCl₂⁺

dichloromethyl cation

1205

CHBr₂

dibromomethyl radical

1206

HOClO

Chlorous acid

¹A

C₁

1207

NHF₂

difluoramine

1208

NHCl₂

dichloroamine

1209

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1210

CH₂FCl

fluorochloromethane

¹A^'

C_s

1211

SiH₂F₂

difluorosilane

1212

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1213

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1214

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1215

CH₂Br₂

dibromomethane

¹A₁

C_2v

1216

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1217

CH₃MgBr

Methyl Magnesium Bromide

1218

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1219

C₂H₃Br

vinyl bromide

¹A^'

C_s

1220

CH₂FOH

fluoromethanol

1221

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1222

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1223

CHClCH₃

1-chloroethyl radical

²A

C₁

1224

C₂H₅F

fluoroethane

¹A^'

C_s

1225

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1226

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1227

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1228

C₄

Carbon tetramer

³Σ_g

D_∞h

1229

C₄

Carbon tetramer

1230

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1231

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1232

C₄H₂

Diacetylene

¹A_G

C_∞v

1233

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1234

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1235

C₄H₄

cyclobutadiene

¹A_g

D_2h

1236

C₄H₄

Tetrahedrane

1237

C₄H₆

1-Methylcyclopropene

¹A

C₁

1238

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1239

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1240

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1241

C₄H₈

methylcyclopropane

¹A^'

C_s

1242

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1243

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1244

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1245

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1246

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1247

Li₃N

trilithium nitride

¹A^'

D_3h

1248

Li₃N

trilithium nitride

¹A₁

C_3v

1249

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1250

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1251

As₄

Arsenic tetramer

¹A₁

T_d

1252

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1253

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1254

H₂CNCN

cyanamide, methylene

1255

HNCCNH

Ethenediimine

1256

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1257

CH₃N₃

methyl azide

¹A^'

C_s

1258

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1259

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1260

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1261

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1262

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1263

CH₅N₃

Guanidine

¹A

C₁

1264

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1265

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1266

H₂NCHCHNH₂

diaminoethylene

1267

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1268

CH₆N₃⁺

guanidinium

¹A₁

D₃

1269

CH₇N₃

triaminomethane

1270

C₄H₈

cyclobutane

¹A₁

D_2d

1271

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1272

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1273

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1274

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1275

N(SiH₃)₃

trisilylamine

1276

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1277

(CH₃)₃NH⁺

protonated trimethyl amine

1278

K₂O₂

dipotassium dioxide

1279

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1280

ONNO

NO dimer

¹A_g

trans C2H

1281

ONNO

NO dimer

¹A₁

cis C2V

1282

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1283

CO₃^--

carbonate

¹A₁^'

D_3h

1284

CS₃^--

Carbonotrithioate

1285

NO₃

Nitrogen trioxide

²B₂

one long, two short

1286

NO₃^-

nitrate anion

¹A₁^'

D_3h

1287

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1288

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1289

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1290

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1291

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1292

SO₃^--

Sulfate dianion

1293

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1294

SeO₃

selenium trioxide

¹A₁^'

D_3h

1295

S₄

Sulfur tetramer

1296

S₄

Sulfur tetramer

1297

S₄

Sulfur tetramer

1298

HCO₃^-

bicarbonate anion

1299

HSO₃

Hydroxysulfonyl radical

²A

C₁

1300

NH₂NO₂

nitramide

¹A^'

C_s

1301

C₃H₂O

Propadienal

1302

C₃H₂O

Propadienal

1303

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1304

H₂CO₃

Carbonic acid

¹A₁

C_2v

1305

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1306

H₂SO₃

Sulfurous acid

¹A^'

C_s

1307

CH₃NCO

methylisocyante

1308

HOCH₂CN

cyanomethanol

1309

CH₃COO^-

acetate anion

¹A^'

eclipsed

1310

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1311

NH₂COOH

Carbamic acid

¹A^'

C_s

1312

NH₂COOH

Carbamic acid

¹A

C₁

1313

H₃BO₃

Boric acid

¹A^'

C_3h

1314

H₃AlO₃

Aluminum hydroxide

1315

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1316

C₃H₄O

allenol

¹A^'

C_s

1317

CH₂CHCHO

Acrolein

¹A^'

C_s

1318

CH₂CHCHO

Acrolein

1319

NH₂CONH₂

Urea

¹A

C₂

1320

NH₂CONH₂

Urea

¹A^'

C_s

1321

NH₂CONH₂

Urea

¹A₁

C_2v

1322

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1323

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1324

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1325

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1326

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1327

CH₂C(OH)NH₂

1-amino vinyl alchohol

1328

CH₃C(OH)=NH

Ethaninidic acid

1329

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1330

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1331

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1332

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1333

CH₃CSNH₂

Ethanethioamide

1334

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1335

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1336

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1337

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1338

C₃H₅OH

Cyclopropanol

¹A

C₁

1339

C₃H₆O

2-Propen-1-ol

¹A

C₁

1340

C₃H₆O

Acetone enol

¹A^'

C_s

1341

C₃H₆O

Oxetane

¹A₁

C_2v

1342

C₃H₆O

Oxetane

¹A^'

C_s

1343

CH₃CH₂CHO

Propanal

¹A^'

C_s

1344

CH₃COCH₃^-

acetone anion

²A^'

C_s

1345

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1346

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1347

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1348

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1349

C₃H₇OH

1-Propanol

¹A^'

C_s

1350

C₃H₇OH

1-Propanol

1351

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1352

Li₂F₂

Lithium fluoride dimer

1353

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1354

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1355

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1356

FNO₂

Nitryl fluoride

¹A₁

C_2v

1357

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1358

ClONO

chlorine nitrite

¹A^'

CS cis

1359

BrONO

Bromine nitrite

¹A^'

CS trans

1360

CF₂O

Carbonic difluoride

¹A₁

C_2v

1361

CF₂O⁺

Carbonic difluoride cation

1362

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1363

Cl₂CS

Thiophosgene

¹A₁

C_2v

1364

COBr₂

Carbonic dibromide

¹A₁

C_2v

1365

BF₃

Borane, trifluoro-

¹A^'

D_3h

1366

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1367

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1368

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1369

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1370

BF₃⁺

boron trifluoride cation

1371

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1372

BClF₂

Chlorodifluoroborane

1373

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1374

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1375

BCl₃⁺

Boron Trichloride cation

1376

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1377

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1378

BBr₃

Boron tribromide

¹A₁^'

D_3h

1379

ClO₃^-

chlorate anion

¹A₁

C_3v

1380

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1381

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1382

CF₂Cl

difluorochloromethyl radical

1383

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1384

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1385

CFCl₂

dichlorofluoromethyl radical

1386

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1387

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1388

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1389

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1390

CBr₃

tribromomethyl radical

1391

FOOF

Perfluoroperoxide

¹A

C₂

1392

ClO₂F

Chloryl fluoride

¹A^'

C_s

1393

F₂SO

Thionyl Fluoride

¹A^'

C_s

1394

ClOOCl

Dichlorine dioxide

¹A

C₂

1395

FSSF

Difluorodisulfane

¹A

C₂

1396

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1397

SOCl₂

thionyl chloride

¹A^'

C_s

1398

SSCl₂

Thiothionyl chloride

1399

SeOCl₂

selenium oxychloride

¹A^'

C_s

1400

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1401

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1402

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1403

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1404

NCl₃

nitrogen trichloride

¹A₁

C_3v

1405

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1406

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1407

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1408

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1409

ClSSCl

Disulfur dichloride

¹A

C₂

1410

SF₃

Sulfur trifluoride

²A^'

C_s

1411

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1412

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1413

BrF₃

Bromine trifluoride

¹A₁

C_2v

1414

HClO₃

Chloric Acid

¹A^'

C_s

1415

HClO₃

Chloric Acid

¹A

C₁

1416

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1417

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1418

SiHF₃

trifluorosilane

1419

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1420

CDCl₃

trichloromethane-d

¹A₁

C_3v

1421

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1422

CHFClBr

fluorochlorobromomethane

¹A

C₁

1423

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1424

CHBr₂F

dibromofluoromethane

1425

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1426

CHBr₃

bromoform

¹A₁

C_3v

1427

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1428

AsF₃H⁺

Arsenic trifluoride, protonated

1429

C₂H₂F₂

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

¹A_g

C_2h

1430

C₂H₂F₂

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

¹A₁

C_2v

1431

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1432

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1433

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1434

CHBrCHBr

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

1435

CHBrCHBr

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

1436

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1437

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1438

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1439

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1440

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1441

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1442

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1443

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1444

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1445

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1446

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1447

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1448

CH₂CHCH₂F

Allyl Fluoride

1449

CH₂CHCH₂F

Allyl Fluoride

1450

CH₃CHCHF

trans-1-Fluoro-1-propene

1451

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1452

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1453

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1454

CH₂FCH₂OH

2-fluoroethanol

1455

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1456

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1457

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1458

CH₂FCH₂CH₃

1-Fluoropropane

1459

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1460

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1461

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1462

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1463

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1464

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1465

B₅H₉

pentaborane9

1466

C₅H₄

pentatetraene

1467

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1468

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1469

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1470

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1471

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1472

C₅H₆

Propellane

¹A₁

D_3h

1473

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1474

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1475

C₅H₈

1,4-Pentadiene

¹A

C₂

1476

C₅H₈

1-pentyne

¹A^'

C_s

1477

C₅H₈

Bicyclo[1.1.1]pentane

1478

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1479

C₅H₈

Cyclopentene

¹A^'

C_s

1480

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1481

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1482

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1483

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1484

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1485

C₃H₂N₂

Malononitrile

¹A₁

C_s

1486

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1487

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1488

C₄H₄N

pyrrolide radical

²A₂

C_2v

1489

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1490

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1491

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1492

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1493

C₄H₅N

Pyrrole

¹A₁

C_2v

1494

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1495

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1496

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1497

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1498

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1499

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1500

C₄H₉N

Pyrrolidine

¹A^'

C_s

1501

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1502

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1503

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1504

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1505

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1506

B₂O₃

diboron trioxide

1507

B₂O₃

diboron trioxide

1508

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1509

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1510

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1511

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1512

PO₄^---

phosphate

¹A₁

T_d

1513

SO₄^--

sulfate

¹A₁

T_d

1514

HOONO₂

peroxy nitric acid

¹A

C₁

1515

HSO₄^-

bisulfate anion

¹A^'

C_s

1516

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1517

CHOCOOH

oxo acetic acid

¹A^'

C_s

1518

CHOOCHO

diformyl ether

1519

H₂SeO₄

Selenic acid

¹A

C₂

1520

C₃H₃NO

Isoxazole

¹A^'

C_s

1521

C₃H₃NO

Oxazole

¹A^'

C_s

1522

C₃H₃NS

Thiazole

1523

H₃PO₄

Phosphoric Acid

¹A

C₃

1524

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1525

C₄H₄Se

selenophene

1526

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1527

C₃H₄O₂

propanedial

¹A

C₁

1528

C₃H₄O₂

propenalol

¹A^'

C_s

1529

HOCHCCHOH

allenediol

¹A

C₂

1530

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1531

C₂H₄O₃

trioxolane124

¹A

C₂

1532

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1533

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1534

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1535

H₂NCH₂COOH

Glycine

¹A^'

C_s

1536

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1537

C₄H₆O

cis-2-butenal

¹A

C_s

1538

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1539

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1540

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1541

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1542

CH₂CHSCHCH₂

Divinyl sulfide

1543

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1544

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1545

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1546

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1547

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1548

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1549

C₃H₇NO

dimethylformamide

¹A^'

C_s

1550

C₄H₈O

Cyclobutanol

¹A^'

C₁

1551

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1552

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1553

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1554

C₄H₁₀O

1-Butanol

¹A^'

C_s

1555

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1556

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1557

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1558

C₄H₉SH

1-Butanethiol

1559

ClONO₂

Chlorine nitrate

¹A^'

C_s

1560

BrONO₂

Bromine nitrate

¹A^'

C_s

1561

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1562

ClO₄^-

perchlorate anion

¹A₁

T_d

1563

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1564

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1565

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1566

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1567

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1568

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1569

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1570

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1571

CBrCl₂F

bromodichlorofluoromethane

1572

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1573

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1574

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1575

CBr₂ClF

dibromochlorofluoromethane

1576

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1577

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1578

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1579

CBr₄

Carbon tetrabromide

¹A₁

T_d

1580

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1581

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1582

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1583

SeF₄

Selenium tetrafluoride

1584

SCl₄

Sulfur tetrachloride

1585

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1586

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1587

HClO₄

perchloric acid

¹A

C_s

1588

CF₃OH

trifluoromethanol

¹A^'

C_s

1589

CH₂ClCCCl

1,3-dichloropropyne

1590

CHCl₂CCH

3,3-dichloropropyne

1591

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1592

CHCl₂CHO

dichloroacetaldehyde

1593

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1594

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1595

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1596

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1597

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1598

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1599

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1600

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1601

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1602

CH₂FCH₂CH₂F

1,3-difluoropropane

1603

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1604

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1605

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1606

C₂H₂N₂O

Furazan

1607

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1608

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1609

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1610

C₆H₄

Benzyne

¹A₁

C_2v

1611

C₆H₅^-

phenyl anion

¹A₁

C_2v

1612

C₆H₆

Prismane

1613

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1614

C₆H₆

Benzvalene

¹A₁

C_2v

1615

C₆H₆

Dewar Benzene

1616

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1617

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1618

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1619

C₆H₈

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

¹A^'

C_2h

1620

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1621

C₆H₈

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

¹A_g

D_2h

1622

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1623

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1624

C₆H₁₀

cyclohexene

¹A

C₂

1625

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1626

C₆H₁₂

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

¹A^'

C_s

1627

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1628

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1629

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1630

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1631

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1632

C₆H₁₂

Cyclohexane

¹A

twist boat

1633

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1634

N₃P₃

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

1635

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1636

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1637

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1638

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1639

B₃N₃H₆

borazine

¹A₁^'

D_3h

1640

C₆H₆

Fulvene

¹A₁

C_2v

1641

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1642

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1643

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1644

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1645

C₂O₄^--

oxalate anion

¹A₁

D_2d

1646

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1647

C₃H₂O₃

vinylene carbonate

1648

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1649

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1650

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1651

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1652

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1653

C₅H₆O

2H-Pyran

1654

C₅H₆O

2-methylfuran

¹A^'

C_s

1655

C₅H₆O

3-Methylfuran

¹A^'

C_s

1656

C₅H₆O

Pentadienal

1657

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1658

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1659

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1660

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1661

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1662

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1663

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1664

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1665

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1666

C₃H₇ONO

Propyl nitrite

¹A

C₁

1667

C₅H₈O

Cyclopentanone

¹A

C₂

1668

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1669

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1670

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1671

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1672

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1673

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1674

C₅H₁₀O

Pentanal

¹A^'

C₁

1675

C₄F₂

difluorobutadiyne

1676

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1677

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1678

C₂ClF₃

Ethene, chlorotrifluoro-

1679

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1680

CFClCClF

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

¹A_G

C_2h

1681

CFClCFCl

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

¹A₁

C_2v

1682

C₂Br₄

tetrabromoethene

1683

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1684

SiF₅^-

silicon pentafluoride anion

1685

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1686

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1687

SF₅

Sulfur pentafluoride

²A₁

C_4v

1688

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1689

BrF₅

bromine pentafluoride

¹A₁

C_4v

1690

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1691

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1692

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1693

CHFClCHClF

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

¹A_G

C_i

1694

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1695

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1696

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1697

CHFClCHFCl

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

¹A

C₂

1698

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1699

CHCl₂CHCl₂

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

1700

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1701

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1702

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1703

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1704

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1705

C₄H₈O₂

Butanoic acid

¹A

C₁

1706

C₆H₅CH₂

benzyl radical

²B₁

C_s

1707

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1708

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1709

C₆H₅CH₃

toluene

¹A^'

C_s

1710

C₇H₈

Norbornadiene

¹A₁

C_2v

1711

C₇H₁₂

Norbornane

¹A₁

C_2v

1712

C₇H₁₄

cycloheptane

¹A

C₂

1713

C₇H₁₆

heptane

¹A₁

C_2v

1714

CH(CN)₃

tricyanomethane

1715

HN=C=C(CN)₂

Dicyanoketenimine

1716

C₆H₁₃N

cyclohexanamine

¹A

C₁

1717

C₆H₁₅N

triethylamine

¹A

C₃

1718

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1719

C₅H₄O₂

furfural

¹A^'

OCCO cis

1720

C₅H₄O₂

furfural

¹A^'

OCCO trans

1721

C₆H₅O

phenoxy radical

²B₁

C_2v

1722

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1723

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1724

C₅H₈O₂

Acetylacetone

¹A

C₂

1725

C₇H₁₀

Norbornene

1726

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1727

C₆H₁₂O

Oxepane

1728

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1729

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1730

F₂CCCF₂

tetrafluoroallene

1731

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1732

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1733

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1734

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1735

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1736

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1737

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1738

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1739

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1740

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1741

C₈H₆

Calicene

¹A₁

C_2v

1742

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1743

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1744

C₈H₆

Pentalene

¹A_g

C_2h

1745

C₈H₈

cubane

¹A_1G

O_h

1746

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1747

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1748

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1749

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1750

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1751

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1752

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1753

S₄N₄

Tetrasulfur tetranitride

1754

S₈

Octasulfur

¹A₁

D_4d

1755

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1756

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1757

C₆H₅OCH₃

Anisole

¹A^'

C_s

1758

C₅H₉NO₂

Proline

¹A

C₁

1759

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1760

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1761

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1762

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1763

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1764

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1765

CF₂ClCF₂Cl

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

¹A_g

C_2h

1766

CF₂ClCFCl₂

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

¹A

C₁

1767

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1768

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1769

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1770

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1771

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1772

C₆H₄Cl₂

1,4-dichlorobenzene

1773

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1774

C₉H₈

Indene

¹A^'

C_s

1775

C₉H₈

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

¹A₁

D_2d

1776

C₉H₂₀

Nonane

¹A₁

C_2v

1777

C₅H₄N₄

purine

¹A

C_s

1778

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1779

C₆H₅COOH

benzoic acid

¹A^'

C_s

1780

CH₃COC₆H₅

acetophenone

¹A

C₁

1781

C₃Cl₃N₃

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

¹A₁^'

D_3h

1782

C₃F₆

hexafluoropropene

1783

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1784

C₈H₁₈O

1-Octanol

1785

C₁₀H₈

Azulene

¹A₁

C_2v

1786

C₁₀H₈

naphthalene

¹A_g

D_2h

1787

C₁₀H₁₀

bullvalene

1788

C₁₀H₁₆

adamantane

¹A₁

T_d

1789

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1790

C₁₀H₂₂

Decane

¹A_G

C_2h

1791

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1792

C₄F₆

perfluorobutadiene

¹A

C₂

1793

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1794

C₃F₈

perfluoropropane

¹A₁

C_2v

1795

C₁₂H₈

biphenylene

¹A_g

D_2h

1796

C₁₂H₁₀

biphenyl

¹A

D₂

1797

C₁₂H₁₀

Heptalene

¹A

C₂

1798

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1799

S₂F₁₀

disulphur decafluoride

1800

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1801

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1802

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1803

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	D₂	Deuterium diatomic	d2
4	HD	Deuterium hydride	hd
5	HeH	Helium hydride	heh
6	Zn^-	Zinc atom anion	zn-
7	Zn⁺	Zinc atom cation	zn+
8	AlH	aluminum monohydride	alh
9	BH₂	boron dihydride	bh2
10	AlH₂	aluminum dihydride	alh2
11	Ti^-	Titanium atom anion	ti-
12	Ti⁺	Titanium atom cation	ti+
13	Sn	Tin atom	sn
14	Sn⁺	Tin cation	sn+
15	SnH₄	Stannane	snh4
16	Sb	Antimony atom	sb
17	NH	Imidogen	nh
18	SbH	Antimony monohydride	sbh
19	ND₂	Amidogen-d2	nd2
20	PH₂	Phosphino radical	ph2
21	ND₃	Ammonia-d3	nd3
22	SbH₃	Stibine	sbh3
23	Cr	Chromium atom	cr
24	Te	Tellurium atom	te
25	Te⁺	Tellurium atom cation	te+
26	DO	Hydroxyl-d	od
27	DS	Mercapto-d	ds
28	TeH	Telluryl radical	teh
29	D₂O	Deuterium oxide	d2o
30	D₂S	Hydrogen sulfide-d2	d2s
31	H₂Te	Hydrogen Telluride	h2te
32	Mn	Manganese atom	mn
33	I	Iodine atom	iodine
34	I^-	Iodine atom anion	iodine-
35	I⁺	Iodine atom cation	iodine+
36	DCl	Hydrochloric acid-d	dcl
37	HI	Hydrogen iodide	hi
38	HI⁺	Hydrogen iodide cation	hi+
39	H₂I⁺	Iodonium	h2i+
40	Fe	Iron atom	fe
41	Xe	Xenon atom	xe
42	XeH⁺	Xenon, protonated	xeh+
43	Co	Cobalt atom	cobalt
44	Ni	Nickel atom	ni
45	Cu₂	Copper diatomic	cu2
46	Al₂	Aluminum diatomic	al2
47	CH₃SiH₃	methyl silane	ch3sih3
48	CP	Carbon monophosphide	cp
49	SiN	Silicon nitride	sin
50	TiN	Titanium mononitride	tin
51	SbN	Antimony nitride	sbn
52	HCP	Phosphaethyne	hcp
53	HPO	Hydrogen phosphorus oxide	hpo
54	P₂H₄	Diphosphine	p2h4
55	CH₃PH₂	Methyl phosphine	ch3ph2
56	CuO	Copper Monoxide	cuo
57	BeS	beryllium sulfide	bes
58	MgO	magnesium oxide	mgo
59	MgS	magnesium sulfide	mgs
60	AlO	Aluminum monoxide	alo
61	BS	boron sulfide	bs
62	AlS	Aluminum sulfide	als
63	GeO⁺	Germanium monoxide cation	geo+
64	TeO	Tellurium monoxide	teo
65	Te₂	Tellurium diatomic	te2
66	NaOH	sodium hydroxide	naoh
67	MgOH	magnesium hydroxide	mgoh
68	CH₃O	Methoxy radical	ch3o
69	CH₃S	thiomethoxy	ch3s
70	H₂ONH₃	Water Ammonia Dimer	h2onh3
71	LiI	Lithium Iodide	lii
72	NaI	Sodium Iodide	nai
73	KI	Potassium Iodide	ki
74	BeF	Beryllium monofluoride	bef
75	BeCl	beryllium monochloride	becl
76	MgF	Magnesium monofluoride	mgf
77	MgCl	magnesium monochloride	mgcl
78	ZnF^-	Zinc monofluoride anion	znf-
79	ZnF⁺	Zinc monofluoride cation	znf+
80	BCl	boron monochloride	bcl
81	AlI	Aluminum monoiodide	ali
82	CCl	carbon monochloride	ccl
83	NF	nitrogen fluoride	nf
84	PF	phosphorus monofluoride	pf
85	PCl	phosphorus chloride	pcl
86	SbF	Antimony monofluoride	sbf
87	SbCl	Antimony monochloride	sbcl
88	IO	Iodine monoxide	io
89	IF	Iodine monofluoride	if
90	ICl	Iodine monochloride	icl
91	IBr	Iodine monobromide	ibr
92	I₂	Iodine diatomic	i2
93	I₂⁺	Iodine diatomic cation	i2+
94	DOCl	Hypochlorous acid-d	docl
95	HOI	Hypoiodous acid	hoi
96	FHF	Hydrogen difluoride	fhf
97	H₂F₂	Hydrogen fluoride dimer	h2f2
98	CH₃I	methyl iodide	ch3i
99	SiH₃I	Silyl Iodide	sih3i
100	C₃H₃	Propargyl radical	propargyl
101	CuCN	Copper cyanide	cucn
102	HCNN	diazomethyl radical	hcnn
103	C₂H₅N	Aziridine	c2h5n
104	NH₂BHNH₂	diaminoborane	nh2bhnh2
105	CH₃NHCH₃	Dimethylamine	ch3nhch3
106	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
107	BO₂	Boron dioxide	bo2
108	SiO₂	silicon dioxide	sio2
109	SCTe	Carbon sulfide Telluride	scte
110	TeO₂	Tellurium Dioxide	teo2
111	CS₂H⁺	Carbon disulfide, protonated	cs2h+
112	HNNO	nitrosoazane	hnno
113	CH₃CO^-	Acetyl anion	ch3co-
114	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
115	H₂OH₂CO	water formaldehyde dimer	h2oh2co
116	CH₃OCH₃	Dimethyl ether	meome
117	CH₃OHH₂O	methanol water dimer	ch3ohh2o
118	H₂OCH₃OH	water methanol dimer	h2och3oh
119	ClCN	chlorocyanogen	clcn
120	ICN	Cyanogen iodide	icn
121	INO	Nitrosyl iodide	ino
122	SiCl₂	Dichlorosilylene	sicl2
123	FOO	Dioxygen monofluoride radical	foo
124	ClOO	chloroperoxy radical	cloo
125	ClS₂	Sulfur chloride	cls2
126	NF₂	Difluoroamino radical	nf2
127	F₂O	Difluorine monoxide	f2o
128	Cl₂O	Dichlorine monoxide	cl2o
129	I₃^-	triiodide	i3-
130	BHF₂	Difluoroborane	bhf2
131	BHCl₂	Borane, dichloro-	bhcl2
132	CH₂FI	fluoroiodomethane	ch2fi
133	CH₂ClI	chloroiodomethane	ch2cli
134	CH₂BrI	bromoiodomethane	ch2bri
135	CH₂I₂	Diiodomethane	ch2i2
136	CH₂CHF⁺	fluoroethene cation	ch2chf+
137	C₂H₃Cl	Ethene, chloro-	ch2chcl
138	C₂H₃I	Vinyl iodide	c2h3i
139	CH₃CH₂Cl	Ethyl chloride	c2h5cl
140	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
141	C₂H₅I	Ethyl iodide	c2h5i
142	XeF₂	Xenon difluoride	xef2
143	H₂CCCCH₂	Butatriene	h2cccch2
144	C₄H₆	Cyclobutene	c822355
145	C₄H₆	Methylenecyclopropane	c6142730
146	CH₂CCHCH₃	1,2-Butadiene	butad12
147	CH₃CCCH₃	2-Butyne	c503173
148	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
149	B(CH₃)₃	trimethylborane	bme3
150	Al(CH₃)₃	trimethyl aluminum	tma
151	C(CH₃)₃	Tert-butyl radical	tbutyl
152	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
153	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
154	CH₃CH(CH₃)CH₃	Isobutane	isobutane
155	SiH(CH₃)₃	trimethylsilane	trimsi
156	P₄	Phosphorus tetramer	p4
157	C₃H₃N	acrylonitrile	ch2chcn
158	C₃H₇N	Cyclopropylamine	cpram
159	C₃H₇N	Azetidine	azet
160	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
161	N(CH₃)₃	Trimethylamine	trimeam
162	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
163	Li₂O₂	dilithium dioxide	li2o2
164	B₂O₂	Diboron dioxide	b2o2
165	TeO₃	Tellurium trioxide	teo3
166	HNO₃	Nitric acid	hno3
167	C₂H₂CO	cyclopropenone	c2h2co
168	HCCCHO	2-propynal	hcccho
169	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
170	H₂CS₃	thiocarbonic acid	h2cs3
171	C₂H₃NO	Nitrosoethylene	c2h3no
172	CH₃ONO	Methyl nitrite	ch3ono
173	C₃H₄O	2-Propyn-1-ol	c107197
174	C₃H₄O	Cyclopropanone	cpone
175	C₃H₄O	Methylketene	c6004440
176	NH₂CONH₂⁺	Urea cation	urea+
177	NH₂CSNH₂	Thiourea	thiourea
178	CH₃COOH	Acetic acid	ch3cooh
179	CH₃OCHO	methyl formate	ch3ocho
180	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
181	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
182	HCOOHH₂O	Formic acid water dimer	hcoohh2o
183	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
184	CH₃CONH₂	Acetamide	acetamide
185	C₃H₆O	Propylene oxide	prox
186	CH₃COCH₃	Acetone	acetone
187	C₃H₆S	Thietane	thietane
188	C₃H₆S	Thiirane, methyl-	methiirane
189	C₂H₆O₂	1,2-Ethanediol	ethdiol
190	CH₃SOCH₃	Dimethyl sulfoxide	dmso
191	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
192	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
193	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
194	C₃H₇SH	1-Propanethiol	prsh
195	CH₃CHSHCH₃	2-Propanethiol	isoprsh
196	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
197	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
198	Na₂F₂	Sodium Fluoride Dimer	na2f2
199	Na₂Cl₂	Disodium dichloride	na2cl2
200	ClNO₂	Nitryl chloride	clno2
201	N₂F₂	(Z)-Difluorodiazene	n2f2_z
202	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
203	CCl₂O	Phosgene	cl2co
204	AlF₂Cl	Aluminum chloride difluoride	alclf2
205	AlFCl₂	Aluminum dichloride fluoride	alcl2f
206	AlCl₃	Aluminum trichloride	alcl3
207	AlBr₃	Aluminum Bromide	albr3
208	ClO₃	Chlorine trioxide	clo3
209	BrO₃^-	Bromate anion	bro3-
210	CF₃	Trifluoromethyl radical	cf3
211	CCl₃	Trichloromethyl radical	ccl3
212	PF₃	Phosphorus trifluoride	pf3
213	PCl₃	Phosphorus trichloride	pcl3
214	SbF₃	Antimony Trifluoride	sbf3
215	SbCl₃	Antimony Trichloride	sbcl3
216	AsBr₃	Arsenic tribromide	asbr3
217	NI₃	Nitrogen triiodide	ni3
218	PI₃	Phosphorus triiodide	pi3
219	IF₃	iodone trifluoride	if3
220	CHCl₃	Chloroform	chcl3
221	SiHCl₃	Trichlorosilane	sihcl3
222	CHF₂I	difluoroiodomethane	chf2i
223	CHFClI	fluorochloroiodomethane	chfcli
224	CHCl₂I	dichloroiodomethane	chcl2i
225	CHI₃	Iodoform	chi3
226	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
227	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
228	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
229	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
230	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
231	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
232	CH₃COF	Acetyl fluoride	ch3cof
233	CH₃COCl	Acetyl Chloride	ch3cocl
234	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
235	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
236	CH₂CFCH₃	2-fluoropropene	2fpro
237	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
238	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
239	C₅H₆	3-Penten-1-yne, (E)-	c2004695
240	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
241	C₅H₇	1,3-pentadienyl radical	pdyl
242	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
243	C₅H₈	1,2-Pentadiene	c591957
244	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
245	C₅H₈	1,3-Pentadiene, (E)-	c2004708
246	C₅H₈	2,3-Pentadiene	c591968
247	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
248	C₅H₁₀	1-Butene, 2-methyl-	c563462
249	C₅H₁₀	2-Butene, 2-methyl-	c513359
250	C₅H₁₀	2-Pentene, (E)-	c646048
251	C₅H₁₀	2-Pentene, (Z)-	c627203
252	C₅H₁₀	Cyclopentane	c287923
253	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
254	C₅H₁₂	Butane, 2-methyl-	buta2
255	C₅H₁₂	Pentane	pentane
256	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
257	C₃H₃N₂	imidazolyl radical	im
258	C₂H₃N₃	1H-1,2,4-Triazole	c288880
259	C₃H₄N₂	1H-Pyrazole	1hpyraz
260	C₄H₅N	(E)-2-Butenenitrile	c627269
261	C₄H₅N	(Z)-2-Butenenitrile	c1190767
262	C₄H₅N	2H-pyrrole	pyrrole2
263	C₄H₅N	3H-pyrrole	pyrrole3
264	C₄H₅N	Cyclopropanecarbonitrile	c5500210
265	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
266	C₃H₆N₂	3-Aminopropionitrile	c151188
267	C₅H₈	Spiropentane	c157404
268	C₄H₉N	Cyclobutylamine	cbam
269	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
270	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
271	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
272	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
273	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
274	H₂SO₄	Sulfuric acid	h2so4
275	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
276	CH₃NO₃	Methyl nitrate	ch3no3
277	C₄H₄O	Furan	furan
278	C₄H₄O⁺	Furan cation	furan+
279	C₄H₄S	Thiophene	furans
280	C₃H₄O₂	β–Propiolactone	beta
281	C₃H₄O₂	2-Propenoic acid	propenoic2
282	CH₂CHCONH₂	Acrylamide	c79061
283	CH₅N₃S	Hydrazinecarbothioamide	c79196
284	C₄H₆O	Furan, 2,3-dihydro-	furan23h
285	CHOCHCHCH₃	2-Butenal	butenal2
286	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
287	C₂H₆N₂O	Urea, methyl-	c598505
288	C₃H₇NO	Propanamide	propanam
289	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
290	C₄H₈O	Furan, tetrahydro-	thf
291	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
292	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
293	CHOCH₂CH₂CH₃	Butanal	butanal
294	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
295	C₃H₈O₂	Methane, dimethoxy-	c109875
296	C₃H₈O₂	Propylene glycol	c57556
297	C₃H₈S₂	1,3-Propanedithiol	c109808
298	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
299	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
300	C₄H₁₀O	Ethoxy ethane	etoet
301	C₄H₁₀O	Propane, 2-methoxy-	c598538
302	C₄H₁₀O⁺	1-Butanol cation	butanol1+
303	C₂H₅SC₂H₅	Diethyl sulfide	etset
304	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
305	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
306	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
307	FNO₃	Fluorine nitrate	fno3
308	ClFO₃	Perchloryl fluoride	clfo3
309	SO₂Cl₂	Sulfuryl chloride	so2cl2
310	F₃NO	Nitrogen trifluoride oxide	f3no
311	F₃PO	Phosphoryl fluoride	pf3o
312	Cl₃PO	Phosphoryl chloride	pcl3o
313	CF₄	Carbon tetrafluoride	cf4
314	SiF₄	Silicon tetrafluoride	sif4
315	CFCl₃	Trichloromonofluoromethane	cfcl3
316	CCl₄	Carbon tetrachloride	ccl4
317	CCl₄⁺	Carbon tetrachloride cation	ccl4+
318	SiCl₄	Silane, tetrachloro-	sicl4
319	CF₃I	trifluoroiodomethane	cf3i
320	CCl₃I	trichloroiodomethane	ccl3i
321	CFClBrI	fluorochlorobromoiodomethane	cfclbri
322	CF₂I₂	difluorodiiodomethane	cf2i2
323	CCl₂I₂	dichlorodiiodomethane	ccl2i2
324	CBr₃I	tribromoiododmethane	cbr3i
325	GeBr₄	Germanium tetrabromide	gebr4
326	CI₄	tetraiodomethane	ci4
327	SiI₄	silicon tetraiodide	sii4
328	CHClCCl₂	Trichloroethylene	chclccl2
329	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
330	HSO₃F	Fluorosulfonic acid	hso3f
331	CHClCCHCl	1,3-dichloroallene	chclcchcl
332	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
333	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
334	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
335	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
336	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
337	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
338	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
339	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
340	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
341	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
342	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
343	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
344	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
345	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
346	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
347	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
348	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
349	C₄H₉F	1-fluorobutane	butaf1
350	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
351	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
352	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
353	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
354	XeF₄	Xenon tetrafluoride	xef4
355	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
356	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
357	C₆H₅	phenyl	phenyl
358	C₆H₆	2,4-Hexadiyne	hexadiyne
359	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
360	C₆H₆	Benzene	benzene
361	C₆H₆⁺	Benzene cation	c6h6+
362	C₆H₈	(E)-hexa-1,3,5-triene	c821078
363	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
364	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
365	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
366	C₆H₈	3-Methylenecyclopentene	c930267
367	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
368	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
369	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
370	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
371	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
372	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
373	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
374	C₆H₁₀	1-Hexyne	hexyne1
375	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
376	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
377	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
378	C₆H₁₀	2-Hexyne	c764352
379	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
380	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
381	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
382	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
383	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
384	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
385	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
386	C₆H₁₂	3-methylenepentane	c760214
387	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
388	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
389	C₆H₁₂	Cyclopentane, methyl-	c96377
390	C₆H₁₂	Ethylcyclobutane	c4806615
391	C₆H₁₂	hex-1-ene	hexene1
392	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
393	C₆H₁₄	Hexane	hexane
394	C₆H₁₄	Pentane, 2-methyl-	penta2
395	C₆H₁₄	Pentane, 3-methyl-	penta3
396	C₄N₂	2-Butynedinitrile	c4n2
397	C₃H₃N₃	1,3,5-Triazine	triazine135
398	CH₃N₅	5-Aminotetrazole	c4418615
399	C₄H₄N₂	1,3-Diazine	diazine13
400	C₄H₄N₂	Pyridazine	pyridazine
401	C₄H₄N₂	Succinonitrile	c110612
402	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
403	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
404	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
405	C₅H₅N	E-2,4-pentadienenitrile	bdcn
406	C₅H₅N	Pyridine	pyridine
407	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
408	C₅H₇N	(E)-2-Pentenenitrile	c26294984
409	C₅H₇N	(E)-3-Pentenenitrile	c16529661
410	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
411	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
412	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
413	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
414	C₅H₉N	Pentanenitrile	c110598
415	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
416	C₅H₁₁N	Cyclopentanamine	cypentam
417	C₅H₁₁N	Piperidine	piper
418	C₄H₁₂N₂	1,2-Butanediamine	c4426486
419	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
420	Li₂CO₃	Lithium Carbonate	li2co3
421	MgSO₄	Magnesium Sulfate	mgso4
422	C₄H₄O₂	2(5H)-Furanone	furanone
423	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
424	C₂H₄N₂O₂	Oxalamide	oxalamide
425	C₂H₄CO₃	Ethylene carbonate	etco3
426	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
427	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
428	C₂H₄O₄	Formic acid dimer	fadimer
429	C₄H₅NO	3-Methylisoxazole	isox3m
430	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
431	C₄H₅NS	4-Methylthiazole	c693958
432	C₅H₆S	Thiophene, 2-methyl-	c554143
433	C₅H₆S	Thiophene, 3-methyl-	c616444
434	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
435	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
436	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
437	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
438	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
439	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
440	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
441	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
442	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
443	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
444	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
445	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
446	C₄H₇NO	Methacrylamide	c79390
447	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
448	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
449	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
450	CH₃CH(NH₂)COOH	Alanine	alanine
451	CH₃NHCH₂COOH	Sarcosine	sarcosine
452	NH₂CH₂CH₂COOH	β–alanine	betaalanine
453	NH₂COOC₂H₅	Urethane	urethane
454	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
455	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
456	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
457	NH₂CONHC₂H₅	Urea, ethyl-	c625525
458	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
459	C₄H₈O₂	1,4-Dioxane	dioxan14
460	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
461	C₄H₈OS	s-Ethyl thioacetate	c625605
462	C₃H₈O₃	1,2,3-Propanetriol	glycerin
463	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
464	C₄H₉NO	Butanamide	c541355
465	C₄H₉NO	Propanamide, 2-methyl-	c563837
466	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
467	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
468	C₅H₁₀O	2-Pentanone	mpk
469	C₅H₁₀O	Cyclopentanol	c96413
470	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
471	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
472	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
473	C₅H₁₀S	Cyclopentanethiol	c1679078
474	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
475	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
476	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
477	C₄H₁₀O₂	1,3-Butanediol	budiol13
478	C₄H₁₀O₂	1,4-Butanediol	budiol14
479	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
480	C₄H₁₀OS	Diethyl sulfoxide	c70291
481	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
482	C₄H₁₁NO	Diethylhydroxylamine	c3710847
483	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
484	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
485	C₅H₁₂O	1-Pentanol	pentanol1
486	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
487	C₅H₁₂O	2-Pentanol	peol2
488	C₅H₁₂O	3-Pentanol	pentan3ol
489	C₅H₁₂O	Butane, 1-methoxy-	meobu
490	C₅H₁₂O	Propane, 1-ethoxy-	proet
491	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
492	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
493	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
494	C₅H₁₂S	1-Pentanethiol	c110667
495	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
496	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
497	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
498	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
499	C₅H₁₂S	Ethyl propyl sulfide	c4110503
500	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

AlH

aluminum monohydride

alh

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

Imidogen

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

PH₂

Phosphino radical

ph2

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

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

Al₂

Aluminum diatomic

al2

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

GeO⁺

Germanium monoxide cation

geo+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

MgCl

magnesium monochloride

mgcl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

BCl

boron monochloride

bcl

AlI

Aluminum monoiodide

ali

CCl

carbon monochloride

ccl

nitrogen fluoride

phosphorus monofluoride

PCl

phosphorus chloride

pcl

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

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

100

C₃H₃

Propargyl radical

propargyl

101

CuCN

Copper cyanide

cucn

102

HCNN

diazomethyl radical

hcnn

103

C₂H₅N

Aziridine

c2h5n

104

NH₂BHNH₂

diaminoborane

nh2bhnh2

105

CH₃NHCH₃

Dimethylamine

ch3nhch3

106

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

107

BO₂

Boron dioxide

bo2

108

SiO₂

silicon dioxide

sio2

109

SCTe

Carbon sulfide Telluride

scte

110

TeO₂

Tellurium Dioxide

teo2

111

CS₂H⁺

Carbon disulfide, protonated

cs2h+

112

HNNO

nitrosoazane

hnno

113

CH₃CO^-

Acetyl anion

ch3co-

114

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

115

H₂OH₂CO

water formaldehyde dimer

h2oh2co

116

CH₃OCH₃

Dimethyl ether

meome

117

CH₃OHH₂O

methanol water dimer

ch3ohh2o

118

H₂OCH₃OH

water methanol dimer

h2och3oh

119

ClCN

chlorocyanogen

clcn

120

ICN

Cyanogen iodide

icn

121

INO

Nitrosyl iodide

ino

122

SiCl₂

Dichlorosilylene

sicl2

123

FOO

Dioxygen monofluoride radical

foo

124

ClOO

chloroperoxy radical

cloo

125

ClS₂

Sulfur chloride

cls2

126

NF₂

Difluoroamino radical

nf2

127

F₂O

Difluorine monoxide

f2o

128

Cl₂O

Dichlorine monoxide

cl2o

129

I₃^-

triiodide

i3-

130

BHF₂

Difluoroborane

bhf2

131

BHCl₂

Borane, dichloro-

bhcl2

132

CH₂FI

fluoroiodomethane

ch2fi

133

CH₂ClI

chloroiodomethane

ch2cli

134

CH₂BrI

bromoiodomethane

ch2bri

135

CH₂I₂

Diiodomethane

ch2i2

136

CH₂CHF⁺

fluoroethene cation

ch2chf+

137

C₂H₃Cl

Ethene, chloro-

ch2chcl

138

C₂H₃I

Vinyl iodide

c2h3i

139

CH₃CH₂Cl

Ethyl chloride

c2h5cl

140

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

141

C₂H₅I

Ethyl iodide

c2h5i

142

XeF₂

Xenon difluoride

xef2

143

H₂CCCCH₂

Butatriene

h2cccch2

144

C₄H₆

Cyclobutene

c822355

145

C₄H₆

Methylenecyclopropane

c6142730

146

CH₂CCHCH₃

1,2-Butadiene

butad12

147

CH₃CCCH₃

2-Butyne

c503173

148

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

149

B(CH₃)₃

trimethylborane

bme3

150

Al(CH₃)₃

trimethyl aluminum

tma

151

C(CH₃)₃

Tert-butyl radical

tbutyl

152

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

153

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

154

CH₃CH(CH₃)CH₃

Isobutane

isobutane

155

SiH(CH₃)₃

trimethylsilane

trimsi

156

P₄

Phosphorus tetramer

157

C₃H₃N

acrylonitrile

ch2chcn

158

C₃H₇N

Cyclopropylamine

cpram

159

C₃H₇N

Azetidine

azet

160

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

161

N(CH₃)₃

Trimethylamine

trimeam

162

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

163

Li₂O₂

dilithium dioxide

li2o2

164

B₂O₂

Diboron dioxide

b2o2

165

TeO₃

Tellurium trioxide

teo3

166

HNO₃

Nitric acid

hno3

167

C₂H₂CO

cyclopropenone

c2h2co

168

HCCCHO

2-propynal

hcccho

169

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

170

H₂CS₃

thiocarbonic acid

h2cs3

171

C₂H₃NO

Nitrosoethylene

c2h3no

172

CH₃ONO

Methyl nitrite

ch3ono

173

C₃H₄O

2-Propyn-1-ol

c107197

174

C₃H₄O

Cyclopropanone

cpone

175

C₃H₄O

Methylketene

c6004440

176

NH₂CONH₂⁺

Urea cation

urea+

177

NH₂CSNH₂

Thiourea

thiourea

178

CH₃COOH

Acetic acid

ch3cooh

179

CH₃OCHO

methyl formate

ch3ocho

180

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

181

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

182

HCOOHH₂O

Formic acid water dimer

hcoohh2o

183

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

184

CH₃CONH₂

Acetamide

acetamide

185

C₃H₆O

Propylene oxide

prox

186

CH₃COCH₃

Acetone

acetone

187

C₃H₆S

Thietane

thietane

188

C₃H₆S

Thiirane, methyl-

methiirane

189

C₂H₆O₂

1,2-Ethanediol

ethdiol

190

CH₃SOCH₃

Dimethyl sulfoxide

dmso

191

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

192

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

193

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

194

C₃H₇SH

1-Propanethiol

prsh

195

CH₃CHSHCH₃

2-Propanethiol

isoprsh

196

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

197

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

198

Na₂F₂

Sodium Fluoride Dimer

na2f2

199

Na₂Cl₂

Disodium dichloride

na2cl2

200

ClNO₂

Nitryl chloride

clno2

201

N₂F₂

(Z)-Difluorodiazene

n2f2_z

202

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

203

CCl₂O

Phosgene

cl2co

204

AlF₂Cl

Aluminum chloride difluoride

alclf2

205

AlFCl₂

Aluminum dichloride fluoride

alcl2f

206

AlCl₃

Aluminum trichloride

alcl3

207

AlBr₃

Aluminum Bromide

albr3

208

ClO₃

Chlorine trioxide

clo3

209

BrO₃^-

Bromate anion

bro3-

210

CF₃

Trifluoromethyl radical

cf3

211

CCl₃

Trichloromethyl radical

ccl3

212

PF₃

Phosphorus trifluoride

pf3

213

PCl₃

Phosphorus trichloride

pcl3

214

SbF₃

Antimony Trifluoride

sbf3

215

SbCl₃

Antimony Trichloride

sbcl3

216

AsBr₃

Arsenic tribromide

asbr3

217

NI₃

Nitrogen triiodide

ni3

218

PI₃

Phosphorus triiodide

pi3

219

IF₃

iodone trifluoride

if3

220

CHCl₃

Chloroform

chcl3

221

SiHCl₃

Trichlorosilane

sihcl3

222

CHF₂I

difluoroiodomethane

chf2i

223

CHFClI

fluorochloroiodomethane

chfcli

224

CHCl₂I

dichloroiodomethane

chcl2i

225

CHI₃

Iodoform

chi3

226

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

227

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

228

CHClCHCl

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

chclchcle

229

CHClCHCl

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

chclchclz

230

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

231

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

232

CH₃COF

Acetyl fluoride

ch3cof

233

CH₃COCl

Acetyl Chloride

ch3cocl

234

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

235

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

236

CH₂CFCH₃

2-fluoropropene

2fpro

237

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

238

C₅H₆

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

c78808

239

C₅H₆

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

c2004695

240

C₅H₆

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

c1574409

241

C₅H₇

1,3-pentadienyl radical

pdyl

242

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

243

C₅H₈

1,2-Pentadiene

c591957

244

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

245

C₅H₈

1,3-Pentadiene, (E)-

c2004708

246

C₅H₈

2,3-Pentadiene

c591968

247

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

248

C₅H₁₀

1-Butene, 2-methyl-

c563462

249

C₅H₁₀

2-Butene, 2-methyl-

c513359

250

C₅H₁₀

2-Pentene, (E)-

c646048

251

C₅H₁₀

2-Pentene, (Z)-

c627203

252

C₅H₁₀

Cyclopentane

c287923

253

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

254

C₅H₁₂

Butane, 2-methyl-

buta2

255

C₅H₁₂

Pentane

pentane

256

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

257

C₃H₃N₂

imidazolyl radical

258

C₂H₃N₃

1H-1,2,4-Triazole

c288880

259

C₃H₄N₂

1H-Pyrazole

1hpyraz

260

C₄H₅N

(E)-2-Butenenitrile

c627269

261

C₄H₅N

(Z)-2-Butenenitrile

c1190767

262

C₄H₅N

2H-pyrrole

pyrrole2

263

C₄H₅N

3H-pyrrole

pyrrole3

264

C₄H₅N

Cyclopropanecarbonitrile

c5500210

265

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

266

C₃H₆N₂

3-Aminopropionitrile

c151188

267

C₅H₈

Spiropentane

c157404

268

C₄H₉N

Cyclobutylamine

cbam

269

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

270

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

271

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

272

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

273

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

274

H₂SO₄

Sulfuric acid

h2so4

275

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

276

CH₃NO₃

Methyl nitrate

ch3no3

277

C₄H₄O

Furan

furan

278

C₄H₄O⁺

Furan cation

furan+

279

C₄H₄S

Thiophene

furans

280

C₃H₄O₂

β–Propiolactone

beta

281

C₃H₄O₂

2-Propenoic acid

propenoic2

282

CH₂CHCONH₂

Acrylamide

c79061

283

CH₅N₃S

Hydrazinecarbothioamide

c79196

284

C₄H₆O

Furan, 2,3-dihydro-

furan23h

285

CHOCHCHCH₃

2-Butenal

butenal2

286

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

287

C₂H₆N₂O

Urea, methyl-

c598505

288

C₃H₇NO

Propanamide

propanam

289

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

290

C₄H₈O

Furan, tetrahydro-

thf

291

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

292

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

293

CHOCH₂CH₂CH₃

Butanal

butanal

294

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

295

C₃H₈O₂

Methane, dimethoxy-

c109875

296

C₃H₈O₂

Propylene glycol

c57556

297

C₃H₈S₂

1,3-Propanedithiol

c109808

298

C₄H₁₀O

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

butanol2

299

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

300

C₄H₁₀O

Ethoxy ethane

etoet

301

C₄H₁₀O

Propane, 2-methoxy-

c598538

302

C₄H₁₀O⁺

1-Butanol cation

butanol1+

303

C₂H₅SC₂H₅

Diethyl sulfide

etset

304

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

305

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

306

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

307

FNO₃

Fluorine nitrate

fno3

308

ClFO₃

Perchloryl fluoride

clfo3

309

SO₂Cl₂

Sulfuryl chloride

so2cl2

310

F₃NO

Nitrogen trifluoride oxide

f3no

311

F₃PO

Phosphoryl fluoride

pf3o

312

Cl₃PO

Phosphoryl chloride

pcl3o

313

CF₄

Carbon tetrafluoride

cf4

314

SiF₄

Silicon tetrafluoride

sif4

315

CFCl₃

Trichloromonofluoromethane

cfcl3

316

CCl₄

Carbon tetrachloride

ccl4

317

CCl₄⁺

Carbon tetrachloride cation

ccl4+

318

SiCl₄

Silane, tetrachloro-

sicl4

319

CF₃I

trifluoroiodomethane

cf3i

320

CCl₃I

trichloroiodomethane

ccl3i

321

CFClBrI

fluorochlorobromoiodomethane

cfclbri

322

CF₂I₂

difluorodiiodomethane

cf2i2

323

CCl₂I₂

dichlorodiiodomethane

ccl2i2

324

CBr₃I

tribromoiododmethane

cbr3i

325

GeBr₄

Germanium tetrabromide

gebr4

326

CI₄

tetraiodomethane

ci4

327

SiI₄

silicon tetraiodide

sii4

328

CHClCCl₂

Trichloroethylene

chclccl2

329

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

330

HSO₃F

Fluorosulfonic acid

hso3f

331

CHClCCHCl

1,3-dichloroallene

chclcchcl

332

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

333

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

334

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

335

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

336

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

337

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

338

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

339

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

340

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

341

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

342

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

343

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

344

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

345

CH₃CClCHCH₃

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

bute2cl2e

346

CH₃CClCHCH₃

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

bute2cl2z

347

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

348

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

349

C₄H₉F

1-fluorobutane

butaf1

350

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

351

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

352

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

353

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

354

XeF₄

Xenon tetrafluoride

xef4

355

C₆H₄

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

c6h4e

356

C₆H₄

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

c6h4z

357

C₆H₅

phenyl

358

C₆H₆

2,4-Hexadiyne

hexadiyne

359

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

360

C₆H₆

Benzene

benzene

361

C₆H₆⁺

Benzene cation

c6h6+

362

C₆H₈

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

c821078

363

C₆H₈

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

hexatri135

364

C₆H₈

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

hetr234c

365

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

366

C₆H₈

3-Methylenecyclopentene

c930267

367

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

368

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

369

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

370

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

371

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

372

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

373

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

374

C₆H₁₀

1-Hexyne

hexyne1

375

C₆H₁₀

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

hexdi24ee

376

C₆H₁₀

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

hexdi24ez

377

C₆H₁₀

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

hexdi24zz

378

C₆H₁₀

2-Hexyne

c764352

379

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

380

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

381

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

382

C₆H₁₂

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

dmcb12t

383

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

384

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

385

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

386

C₆H₁₂

3-methylenepentane

c760214

387

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

388

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

389

C₆H₁₂

Cyclopentane, methyl-

c96377

390

C₆H₁₂

Ethylcyclobutane

c4806615

391

C₆H₁₂

hex-1-ene

hexene1

392

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

393

C₆H₁₄

Hexane

hexane

394

C₆H₁₄

Pentane, 2-methyl-

penta2

395

C₆H₁₄

Pentane, 3-methyl-

penta3

396

C₄N₂

2-Butynedinitrile

c4n2

397

C₃H₃N₃

1,3,5-Triazine

triazine135

398

CH₃N₅

5-Aminotetrazole

c4418615

399

C₄H₄N₂

1,3-Diazine

diazine13

400

C₄H₄N₂

Pyridazine

pyridazine

401

C₄H₄N₂

Succinonitrile

c110612

402

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

403

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

404

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

405

C₅H₅N

E-2,4-pentadienenitrile

bdcn

406

C₅H₅N

Pyridine

pyridine

407

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

408

C₅H₇N

(E)-2-Pentenenitrile

c26294984

409

C₅H₇N

(E)-3-Pentenenitrile

c16529661

410

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

411

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

412

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

413

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

414

C₅H₉N

Pentanenitrile

c110598

415

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

416

C₅H₁₁N

Cyclopentanamine

cypentam

417

C₅H₁₁N

Piperidine

piper

418

C₄H₁₂N₂

1,2-Butanediamine

c4426486

419

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

420

Li₂CO₃

Lithium Carbonate

li2co3

421

MgSO₄

Magnesium Sulfate

mgso4

422

C₄H₄O₂

2(5H)-Furanone

furanone

423

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

424

C₂H₄N₂O₂

Oxalamide

oxalamide

425

C₂H₄CO₃

Ethylene carbonate

etco3

426

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

427

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

428

C₂H₄O₄

Formic acid dimer

fadimer

429

C₄H₅NO

3-Methylisoxazole

isox3m

430

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

431

C₄H₅NS

4-Methylthiazole

c693958

432

C₅H₆S

Thiophene, 2-methyl-

c554143

433

C₅H₆S

Thiophene, 3-methyl-

c616444

434

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

435

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

436

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

437

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

438

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

439

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

440

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

441

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

442

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

443

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

444

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

445

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

446

C₄H₇NO

Methacrylamide

c79390

447

C₄H₇NO

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

c1120645

448

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

449

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

450

CH₃CH(NH₂)COOH

Alanine

alanine

451

CH₃NHCH₂COOH

Sarcosine

sarcosine

452

NH₂CH₂CH₂COOH

β–alanine

betaalanine

453

NH₂COOC₂H₅

Urethane

urethane

454

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

455

C₅H₈O

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

c1487156

456

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

457

NH₂CONHC₂H₅

Urea, ethyl-

c625525

458

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

459

C₄H₈O₂

1,4-Dioxane

dioxan14

460

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

461

C₄H₈OS

s-Ethyl thioacetate

c625605

462

C₃H₈O₃

1,2,3-Propanetriol

glycerin

463

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

464

C₄H₉NO

Butanamide

c541355

465

C₄H₉NO

Propanamide, 2-methyl-

c563837

466

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

467

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

468

C₅H₁₀O

2-Pentanone

mpk

469

C₅H₁₀O

Cyclopentanol

c96413

470

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

471

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

472

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

473

C₅H₁₀S

Cyclopentanethiol

c1679078

474

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

475

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

476

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

477

C₄H₁₀O₂

1,3-Butanediol

budiol13

478

C₄H₁₀O₂

1,4-Butanediol

budiol14

479

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

480

C₄H₁₀OS

Diethyl sulfoxide

c70291

481

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

482

C₄H₁₁NO

Diethylhydroxylamine

c3710847

483

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

484

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

485

C₅H₁₂O

1-Pentanol

pentanol1

486

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

487

C₅H₁₂O

2-Pentanol

peol2

488

C₅H₁₂O

3-Pentanol

pentan3ol

489

C₅H₁₂O

Butane, 1-methoxy-

meobu

490

C₅H₁₂O

Propane, 1-ethoxy-

proet

491

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

492

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

493

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

494

C₅H₁₂S

1-Pentanethiol

c110667

495

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

496

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

497

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

498

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

499

C₅H₁₂S

Ethyl propyl sulfide

c4110503

500

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

501

C₅H₁₂S

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

c6163640

502

CF₃CN

Acetonitrile, trifluoro-

cf3cn

503

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

504

B₂F₄

Diboron tetrafluoride

b2f4

505

C₂F₄

Tetrafluoroethylene

c2f4

506

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

507

C₂FCl₃

fluorotrichloroethene

c2fcl3

508

C₂Cl₄

Tetrachloroethylene

c2cl4

509

PF₅

Phosphorus pentafluoride

pf5

510

PCl₅

Phosphorus pentachloride

pcl5

511

SbCl₅

Antimony pentachloride

sbcl5

512

IF₅

pentafluoroiodine

if5

513

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

514

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

515

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

516

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

517

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

518

C₄H₈Cl₂

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

c2211678

519

C₄H₈Cl₂

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

c4028562

520

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

521

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

522

C₇H₈

cycloheptatriene

cht

523

C₇H₈

Quadricyclane

qucy

524

C₇H₁₆

2-methylhexane

2mhex

525

C₇H₁₆

3-methylhexane

hex3m

526

C₆H₇N

2-Methylpyridine

527

C₆H₅NH₂

aniline

528

N₂O₅

Dinitrogen pentoxide

n2o5

529

C₄H₂O₃

Maleic Anhydride

malan

530

C₅H₅NO

2(1H)-Pyridinone

c72762006

531

C₅H₅NO

2(3H)-Pyridinone

c9000048

532

C₅H₅NO

2(5H)-Pyridinone

c9000037

533

C₅H₅NO

2-Pyridinol

c109104

534

C₅H₅NO

3(2H)-Pyridinone

c9000004

535

C₅H₅NO

3(4H)-Pyridinone

c9000026

536

C₅H₅NO

3(6H)-Pyridinone

c9000015

537

C₅H₅NO

3-Pyridinol

c109002

538

C₅H₅NO

4(1H)-Pryidinone

c9000060

539

C₅H₅NO

4(3H)-Pryidinone

c9000059

540

C₅H₅NO

4-Pyridinol

c626642

541

C₆H₅OH

phenol

542

C₆H₆O

2,4-Cyclohexadienone

c24599573

543

C₆H₅SH

Benzenethiol

phsh

544

C₄H₈O₂S

Sulfolane

sulfolane

545

CH(C₂H₃)₃

trivinyl methane

tvm

546

C₆H₁₂O

hexanal

c6h12o

547

CF₃COCl

trifluoroacetyl chloride

cf3cocl

548

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

549

CF₃CHCl₂

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

cf3chcl2

550

CHCl₂CClF₂

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

chcl2cclf2

551

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

552

C₆H₅Br

bromobenzene

bzbr

553

C₆H₅CHCH₂

Styrene

styrene

554

C₈H₈

cyclooctatetraene

cot

555

CH₃C₆H₄CH₃

meta-xylene

mxylene

556

CH₃C₆H₄CH₃

paraxylene

pxylene

557

C₈H₁₆

cyclooctane

cyclooct

558

C₈H₁₈

Octane

c8h18

559

C₄O₄^--

squarate dianion

c4o4--

560

C₄H₄N₂O₂

Uracil

uracil

561

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

562

CF₃CCl₃

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

cf3ccl3

563

C₂F₆

hexafluoroethane

c2f6

564

IF₇

Iodine heptafluoride

if7

565

C₆H₄F₂

metadifluorobenzene

mdfb

566

C₉H₁₂

n-propyl benzene

prbz

567

C(CN)₄

tetracyanomethane

c5n4

568

C₈H₇N

Indole

indole

569

C₆H₅NO₂

Nitrobenzene

c6h5no2

570

Fe(CO)₅

Iron pentacarbonyl

ipc

571

Fe(C₅H₅)₂

ferrocene

fecp2

572

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

573

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

574

C₁₂H₈

Acenaphthylene

acenaph

575

C₆F₆

hexafluorobenzene

c6f6

576

C₁₃H₁₀

Fluorene

fluorene

577

C₁₄H₁₀

Anthracene

anth

578

C₁₄H₁₀

Phenanthrene

phenanthrene

579

C₁₄H₁₄

Bibenzyl

bibenzyl

580

C₁₆H₁₀

Pyrene

pyrene

581

C₁₈H₁₂

Tetracene

tetracene

582

C₂₄H₁₂

Coronene

coronene

	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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