CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He^-	Helium atom anion	²S	K_h
10	He⁺	Helium atom cation	²S	K_h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
13	Li	Lithium atom	²S	K_h
14	Li^-	Lithium atom anion	¹S	K_h
15	Li⁺	Lithium atom cation	¹S	K_h
16	Na	Sodium atom	²S	K_h
17	Na^-	Sodium atom anion	¹S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	K	Potassium atom	²S	K_h
20	K^-	Potassium atom anion	¹S	K_h
21	K⁺	Potassium atom cation	¹S	K_h
22	Cu	Copper atom	²S	K_h
23	Cu^-	Copper atom anion	¹S	K_h
24	Cu⁺	Copper atom cation	¹S	K_h
25	LiH	Lithium Hydride	¹Σ	C_∞v
26	LiH^-	lithium hydride anion	²Σ	C_∞v
27	LiH⁺	lithium hydride cation	²Σ	C_∞v
28	NaH	sodium hydride	¹Σ	C_∞v
29	NaH^-	sodium hydride anion	²Σ	C_∞v
30	NaH⁺	sodium hydride cation	²Σ	C_∞v
31	KH	Potassium hydride	¹Σ	C_∞v
32	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
33	CuH	Copper monohydride	¹Σ	C_∞v
34	Be	Beryllium atom	¹S	K_h
35	Be^-	Beryllium atom anion	²P	K_h
36	Be⁺	Beryllium atom cation	²S	K_h
37	Mg	Magnesium atom	¹S	K_h
38	Mg^-	Magnesium atom anion	²P	K_h
39	Mg⁺	Magnesium atom cation	²S	K_h
40	Ca^-	Calcium atom anion	²D	K_h
41	Ca⁺	Calcium atom cation	²S	K_h
42	Zn	Zinc atom	¹S	K_h
43	BeH	beryllium monohydride	²Σ	C_∞v
44	BeH^-	berylium monohydride anion	¹Σ	C_∞v
45	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
46	MgH	magnesium monohydride	²Σ	C_∞v
47	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
48	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
49	CaH	Calcium monohydride	²Σ	C_∞v
50	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	BeH₂⁺	Beryllium dihydride cation
58	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
59	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
60	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
61	B	Boron atom	²P	K_h
62	B	Boron atom	⁴P	K_h
63	B^-	Boron atom anion	³P	K_h
64	B⁺	Boron atom cation	¹S	K_h
65	Al	Aluminum atom	²P	K_h
66	Al^-	Aluminum atom anion	³P	K_h
67	Al⁺	Aluminum atom cation	¹S	K_h
68	Sc	Scandium atom	²D	K_h
69	Sc⁺	Scandium cation	³D	K_h
70	Ga	Gallium atom	²P
71	Ga^-	Gallium atom anion	³P	O_h
72	Ga⁺	Gallium atom cation	¹S
73	BH	Boron monohydride	¹Σ	C_∞v
74	BH	Boron monohydride	³Π	C_∞v
75	BH^-	boron monohydride anion	²Π	C_∞v
76	BH^-	boron monohydride anion	⁴Σ	C_∞v
77	BH⁺	boron monohydride cation	²Σ	C_∞v
78	AlH^-	aluminum monohydride anion	²Π	C_∞v
79	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
80	ScH	Scandium monohydride	¹Σ	C_∞v
81	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
82	GaH	Gallium monohydride	¹Σ	C_∞v
83	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
84	BH₂^-	boron dihydride anion	³B₁	C_2v
85	BH₂^-	boron dihydride anion	¹A₁	C_2v
86	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
87	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
88	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
89	BH₃	boron trihydride	¹A₁^'	D_3h
90	BH₃^-	boron trihydride anion	²A₂^"	D_3h
91	BH₃⁺	boron trihydride cation	²E^'	D_3h
92	BH₃⁺	boron trihydride cation	²B₂	C_2v
93	BH₃⁺	boron trihydride cation		C_2v
94	AlH₃	aluminum trihydride	¹A₁^'	D_3h
95	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
96	AlH₃^-	aluminum trihydride anion		C_3v
97	AlH₃⁺	aluminum trihydride cation	²E	D_3h
98	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
99	ScH₃	Scandium trihydride	¹A₁^'	D_3h
100	ScH₃	Scandium trihydride	¹A₁	C_3v
101	GaH₃	Gallium trihydride	¹A₁^'	D_3h
102	BH₄	borohydride	²B₂	C_2v
103	BH₄^-	borohydride anion	¹A₁	T_d
104	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
105	C	Carbon atom	³P₀	K_h
106	C	Carbon atom	³P₁	K_h
107	C^-	Carbon atom anion	⁴S	K_h
108	C^-	Carbon atom anion	²D	K_h
109	C⁺	Carbon atom cation	²P	K_h
110	Si	Silicon atom	³P	K_h
111	Si	Silicon atom	¹S	K_h
112	Si^-	Silicon atom anion	⁴S	K_h
113	Si⁺	Silicon atom cation	²P	K_h
114	Ti	Titanium atom	³F	K_h
115	Ge	Germanium atom	³P	K_h
116	Ge^-	Germanium anion	⁴S	K_h
117	Ge⁺	Germanium cation	²P	K_h
118	CH	Methylidyne	²Π_1/2	C_∞v
119	CH	Methylidyne	⁴Σ^-	C_∞v
120	CH^-	methylidyne anion	³Σ	C_∞v
121	CH⁺	Methylidyne cation	¹Σ	C_∞v
122	SiH	Silylidyne	²Π	C_∞v
123	SiH^-	silicon monohydride anion	³Σ	C_∞v
124	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
125	GeH	germylidene	²Π	C_∞v
126	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
127	CH₂	Methylene	³B₁	C_2v
128	CH₂	Methylene	³Σ_G	D_∞h
129	CH₂	Methylene	¹A₁	C_2v
130	CH₂^-	methylene anion	²B₁	C_2v
131	CH₂⁺	methylene cation	²A₁	C_2v
132	CH₂⁺	methylene cation	²Π	D_∞h
133	SiH₂	silicon dihydride	³B₁	C_2v
134	SiH₂^-	silicon dihydride anion	²B₁	C_2v
135	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
136	GeH₂	germylene	¹A₁	C_2v
137	GeH₂^-	germylene anion	²B₁	C_2v
138	CH₃	Methyl radical	²A₁	D_3h
139	CH₃^-	methyl anion	¹A₁	C_3v
140	CH₃⁺	methyl cation	¹A₁^'	D_3h
141	SiH₃	Silyl radical	²A₁	C_3v
142	SiH₃^-	Silyl anion	¹A₁	C_3v
143	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
144	GeH₃	Germyl radical	²A₁	C_3v
145	GeH₃⁺	germyl cation	¹A₁^'	D_3h
146	CD₄	methane-d4	¹A₁	T_d
147	CH₂D₂	methane-d2	¹A₁	C_2v
148	CH₃D	methane-d	¹A₁	C_3v
149	CH₄	Methane	¹A₁	T_d
150	CH₄^-	Methane anion	²A₁	T_d
151	CH₄^-	Methane anion	²A₁	C_3v
152	CH₄⁺	Methane cation	²B₁	C_2v
153	CH₄⁺	Methane cation	²T₂	T_d
154	CH₄⁺	Methane cation	²B₂	D_2d
155	CHD₃	methane-d3	¹A₁	C_3v
156	SiH₂D₂	silane-d2
157	SiH₄	Silane	¹A₁	T_d
158	GeH₄	Germane	¹A₁	T_d
159	SiH₅⁺	Silane, protonated
160	N	Nitrogen atom	⁴S	K_h
161	N	Nitrogen atom	²D	K_h
162	N^-	Nitrogen atom anion	³S	K_h
163	N⁺	Nitrogen atom cation	³P	K_h
164	P	Phosphorus atom	⁴S	K_h
165	P^-	Phosphorus atom anion	³P	K_h
166	P⁺	Phosphorus atom cation	³P	K_h
167	V	Vanadium atom	⁴F	K_h
168	V⁺	Vanadium atom cation	⁵D	K_h
169	As	Arsenic atomic	⁴S	K_h
170	As^-	Arsenic anion	³P	K_h
171	As⁺	Arsenic cation	³P	K_h
172	NH	Imidogen	¹Σ⁺	C_∞v
173	NH^-	Imidogen anion	²Π	C_∞v
174	NH⁺	imidogen cation	²Π	C_∞v
175	PH	phosphorus monohydride	³Σ^-	C_∞v
176	PH	phosphorus monohydride	¹Δ	C_∞v
177	PH^-	phosphorus monohydride anion	²Π	C_∞v
178	PH⁺	phosphorus monohydride cation	²Π	C_∞v
179	AsH	Arsenic monohydride	³Σ	C_∞v
180	AsH	Arsenic monohydride	¹Σ	C_∞v
181	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
182	NH₂	Amino radical	²B₁	C_2v
183	NH₂^-	amino anion	¹A₁	C_2v
184	NH₂⁺	Amino cation	³B₁	C_2v
185	NH₂⁺	Amino cation	¹A₁	C_2v
186	PH₂^-	Phosphino anion	¹A₁	C_2v
187	PH₂⁺	Phosphino cation	¹A₁	C_2v
188	AsH₂	Arsenic dihydride	²A₁	C_2v
189	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
190	NH₃	Ammonia	¹A₁	C_3v
191	NH₃^-	Ammonia anion	²A₁	C_3v
192	NH₃⁺	ammonia cation	²A₂^"	D_3h
193	PH₃	Phosphine	¹A₁	C_3v
194	PH₃⁺	Phosphine cation	²A₁	C_3v
195	AsH₃	Arsine	¹A₁	C_3v
196	AsH₃⁺	Arsine cation	²A₁	C_3v
197	AsH₄⁺	Arsonium
198	NH₄	Ammonium radical
199	NH₄⁺	ammonium cation	¹A₁	T_d
200	PH₄	Phosphoranyl radical
201	PH₄⁺	phosphonium cation
202	O	Oxygen atom	³S	K_h
203	O^-	Oxygen atom anion	²P	K_h
204	O⁺	Oxygen atom cation	⁴S	K_h
205	S	Sulfur atom	³P	K_h
206	S	Sulfur atom
207	S^-	Sulfur atom anion	²P	K_h
208	S⁺	Sulfur atom cation	⁴S	K_h
209	Se	Selenium atom	³P	K_h
210	Se^-	Selenium atom anion	²P	K_h
211	Se⁺	Selenium atom cation	⁴S	K_h
212	OH	Hydroxyl radical	²Π	C_∞v
213	OH^-	hydroxide anion	¹Σ	C_∞v
214	OH⁺	hydoxyl cation	³Σ	C_∞v
215	OH⁺	hydoxyl cation	¹Σ	C_∞v
216	HS	Mercapto radical	²Π	C_∞v
217	HS^-	mercapto anion	¹Σ	C_∞v
218	HS⁺	sulfur monohydride cation	³Σ	C_∞v
219	CrH	Chromium hydride	⁶Σ	C_∞v
220	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
221	HSe	Selenium monohydride	²Π	C_∞v
222	HSe^-	selenium monohydride anion	¹Σ	C_∞v
223	HSe⁺	selenium monohydride cation	³Σ	C_∞v
224	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
225	H₂O	Water	¹A₁	C_2v
226	H₂O^-	water anion	²A₁	C_2v
227	H₂O^-	water anion	²A^'	C_s
228	H₂O⁺	water cation	²B₁	C_2v
229	HDO	Water-d1	¹A₁	C_2v
230	H₂S	Hydrogen sulfide	¹A₁	C_2v
231	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
232	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
233	H₂Se	Hydrogen selenide	¹A₁	C_2v
234	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
235	H₃O⁺	hydronium cation	¹A₁	C_3v
236	H₃S⁺	Sulfonium cation	¹A₁	C_3v
237	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
238	F	Fluorine atom	²P	K_h
239	F^-	Fluorine atom anion	¹S	K_h
240	F⁺	Fluorine atom cation	³S	K_h
241	F⁺	Fluorine atom cation	¹D	K_h
242	Cl	Chlorine atom	²P	K_h
243	Cl^-	Chlorine atom anion	¹S	K_h
244	Cl⁺	Chlorine atom cation	³P	K_h
245	Cl⁺	Chlorine atom cation	¹D	K_h
246	Br	Bromine atom	²P	K_h
247	Br^-	Bromine atom anion	¹S	K_h
248	Br⁺	Bromine atom cation	³P	K_h
249	I	Iodine atom	²P	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	HI	Hydrogen iodide	¹Σ	C_∞v
261	HI⁺	Hydrogen iodide cation
262	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
263	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
264	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
265	H₂I⁺	Iodonium
266	Ne	Neon atom	¹S	K_h
267	Ne	Neon atom
268	Ne^-	Neon atom anion	²S	K_h
269	Ne⁺	Neon atom cation	²P	K_h
270	Ar	Argon atom	¹S	K_h
271	Ar^-	Argon atom anion	²S	K_h
272	Ar⁺	Argon atom cation	²P	K_h
273	Kr	Krypton atom	¹S	K_h
274	Kr⁺	Krypton cation	²P	K_h
275	HeLi⁺	Helium Lithium cation
276	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
277	ArH⁺	Argon hydride cation	¹Σ	C_∞v
278	KrH⁺	Protonated Krypton	¹Σ	C_∞v
279	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
280	Li₂	Lithium diatomic	¹Σ_g	D_∞v
281	NaLi	lithium sodium	¹Σ	C_∞v
282	NaLi⁺	lithium sodium cation	²Σ	C_∞v
283	LiK	Lithium Potassium	¹Σ	C_∞v
284	Na₂	Sodium diatomic	¹Σ_g	D_∞h
285	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
286	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
287	NaK	Sodium Potassium	¹Σ	C_∞v
288	NaK⁺	Sodium Potassium diatomic cation		1
289	K₂	Potassium diatomic	¹Σ_g	D_∞h
290	Cu₂	Copper 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	¹Σ_g	D_∞h
352	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
353	Si₂⁺	silcon diatomic cation	²Π	D_∞h
354	GeC	Germanium monocarbide	¹Σ	C_∞v
355	GeC	Germanium monocarbide
356	SiGe	Silicon Germanium
357	Ge₂	Germanium diatomic	³Σ_g	D_∞h
358	C₂H	Ethynyl radical	²Σ	C_∞v
359	C₂H^-	Ethynyl anion	¹Σ	C_∞v
360	C₂H⁺	Ethynyl cation	³Π	C_∞v
361	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
362	ZnCH₂	Zinc methylene	³B₁	C_2v
363	ZnCH₂	Zinc methylene	¹A₁	C_2v
364	ZnCH₂	Zinc methylene	¹A^'	C_s
365	C₂H₂	Acetylene	¹Σ_g	D_∞h
366	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
367	C₂H₂⁺	acetylene cation
368	CCH₂	vinylidene	¹A₁	C_2v
369	CCH₂	vinylidene	³B₂	C_2v
370	H₂CC^-	vinylidene anion
371	HCCH^-	acetylene anion
372	HCCH^-	acetylene anion
373	Si₂H₂	disilyne
374	Si₂H₂	disilyne
375	Si₂H₂	disilyne
376	Si₂H₂	disilyne
377	CH₃Li	methyl lithium	¹A₁	C_3v
378	CuCH₃	monomethyl copper	¹A₁	C_3v
379	ZnCH₃	Zinc monomethyl	²A₁	C_3v
380	CH₂BH	methyleneborane	¹A₁	C_2v
381	C₂H₃	vinyl	²A^'	C_s
382	C₂H₃^-	vinyl anion	¹A^'	C_s
383	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
384	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
385	C₂H₄	Ethylene	¹A_g	D_2h
386	C₂H₄^-	Ethylene anion	²B_2g	D_2h
387	C₂H₄^-	Ethylene anion	²A_g	C_2h
388	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
389	C₂H₄⁺	Ethylene cation	²B₃	D₂
390	CH₃CH	methylmethylene	³A^"	C_s
391	CH₂SiH₂	silaethylene	¹A₁	C_2v
392	Si₂H₄	Disilene
393	Si₂H₄	Disilene
394	Si₂H₄	Disilene
395	CH₃BH₂	methylborane	¹A^'	C_s
396	C₂H₅	Ethyl radical	²A^'	C_s
397	C₂H₅^-	Ethyl anion	¹A^'	C_s
398	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
399	C₂H₆	Ethane	¹A_1g	D_3d
400	C₂H₆	Ethane	¹A₁^'	D_3h
401	C₂H₆⁺	ethane cation	²B_g	C_2h
402	C₂H₆⁺	ethane cation	²A_g	C_i
403	Si₂H₆	disilane	¹E_u	D_3d
404	GeH₃CH₃	methyl germane	¹A₁	C_3v
405	C₂H₇⁺	Ethane, protonated	¹A	C₂
406	LiN	Lithium Nitride	³Σ	C_∞v
407	LiN	Lithium Nitride	¹Σ	C_∞v
408	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
409	LiP	Lithium monophosphide
410	LiP	Lithium monophosphide
411	BeN	Beryllium mononitride	⁴Σ	C_∞v
412	BeN	Beryllium mononitride	²Π	C_∞v
413	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
414	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
415	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
416	MgN	Magnesium Nitride
417	MgN	Magnesium Nitride
418	BN^-	boron nitride anion	²Σ	C_∞v
419	AlN^-	aluminum mononitride anion	²Σ	C_∞v
420	AlN⁺	aluminum mononitride cation	²Π	C_∞v
421	BP	Boron monophosphide	³Π	C_∞v
422	BP	Boron monophosphide	¹Σ	C_∞v
423	AlP	Aluminum monophosphide	³Σ	C_∞v
424	AlP	Aluminum monophosphide	³Π	C_∞v
425	AlP	Aluminum monophosphide	¹Σ	C_∞v
426	GaN	Gallium mononitride	³Π	C_∞v
427	GaN	Gallium mononitride	¹Σ	C_∞v
428	GaP	Gallium monophosphide	³Σ	C_∞v
429	GaP	Gallium monophosphide	¹Σ	C_∞v
430	GaAs	Gallium arsenide	³Π
431	GaAs	Gallium arsenide	¹Σ
432	BN	boron nitride	³Π	C_∞v
433	BN	boron nitride	¹Σ	C_∞v
434	BN⁺	boron nitride cation	²Π	C_∞v
435	AlN	Aluminum nitride	³Π_i	C_∞v
436	AlN	Aluminum nitride	¹Σ	C_∞v
437	CN	Cyano radical	²Σ	C_∞v
438	CN^-	cyanide anion	¹Σ	C_∞v
439	CN⁺	Cyano cation	¹Σ	C_∞v
440	CP^-	carbon monophosphide anion	¹Σ	C_∞v
441	CP⁺	carbon monophosphide cation	³Σ	C_∞v
442	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
443	SiN^-	silicon mononitride anion	¹Σ	C_∞v
444	SiN⁺	silicon mononitride cation	³Π	C_∞v
445	SiP	Silicon monophosphide	²Π	C_∞v
446	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
447	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
448	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
449	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
450	N₂	Nitrogen diatomic
451	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
452	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
453	PN	Phosphorus mononitride	¹Σ	C_∞v
454	PN^-	phosphorus nitride anion	²Π	C_∞v
455	PN⁺	phosphorus nitride cation	²Π	C_∞v
456	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
457	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
458	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
459	AsN	Arsenic mononitride	¹Σ	C_∞v
460	AsP	Arsenic monophosphide	¹Σ	C_∞v
461	As₂	Arsenic diatomic	¹Σ_g	D_∞h
462	HNB	hydrogen nitrogen boron	²Σ	C_∞v
463	HNC	hydrogen isocyanide	¹Σ	C_∞v
464	HCN	Hydrogen cyanide	¹Σ	C_∞v
465	HCN^-	Hydrogen cyanide anion	²A^'	C_s
466	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
467	HNC⁺	hydrogen isocyanide cation
468	HCP⁺	Phosphaethyne cation
469	NNH	Dinitrogen monohydride	²A^'	C_s
470	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
471	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
472	LiNH₂	lithium amide
473	HBNH	Boranimine	¹Σ	C_∞v
474	CNH₂	Aminomethylidyne radical	²B₂	C_2v
475	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
476	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
477	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
478	HCNH	methyleneazane	²A^'	CS cis
479	HCNH	methyleneazane	²A^'	CS trans
480	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
481	H₂NN	Isodiazene
482	N₂H₂	(E)-diazene	¹A_g	C_2h
483	N₂H₂	(Z)-Diazene	¹A₁	C_2v
484	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
485	CH₂NH	Methanimine	¹A^'	C_s
486	CH₂NH⁺	Methanimine cation
487	CHNH₂	aminomethylene
488	CHNH₂⁺	Aminocarbene cation
489	CH₂PH	Phosphaethene	¹A^'	C_s
490	BH₂NH₂	Boranamine
491	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
492	N₂H₄	Hydrazine	¹A	C₂
493	N₂H₄⁺	hydrazine cation	²A_G	C_2h
494	CH₃NH₂	methyl amine	¹A^'	C_s
495	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
496	SiH₃NH₂	Silane, amino
497	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
498	BH₃PH₃	borane phosphine
499	BH₃NH₃	borane ammonia	¹A₁	C_3v
500	CH₃NH₃	methyl ammonium radical	²A₁	C_3v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

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

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

100

ScH₃

Scandium trihydride

¹A₁

C_3v

101

GaH₃

Gallium trihydride

¹A₁^'

D_3h

102

BH₄

borohydride

²B₂

C_2v

103

BH₄^-

borohydride anion

¹A₁

T_d

104

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

105

Carbon atom

³P₀

K_h

106

Carbon atom

³P₁

K_h

107

C^-

Carbon atom anion

⁴S

K_h

108

C^-

Carbon atom anion

²D

K_h

109

C⁺

Carbon atom cation

²P

K_h

110

Silicon atom

³P

K_h

111

Silicon atom

¹S

K_h

112

Si^-

Silicon atom anion

⁴S

K_h

113

Si⁺

Silicon atom cation

²P

K_h

114

Titanium atom

³F

K_h

115

Germanium atom

³P

K_h

116

Ge^-

Germanium anion

⁴S

K_h

117

Ge⁺

Germanium cation

²P

K_h

118

Methylidyne

²Π_1/2

C_∞v

119

Methylidyne

⁴Σ^-

C_∞v

120

CH^-

methylidyne anion

³Σ

C_∞v

121

CH⁺

Methylidyne cation

¹Σ

C_∞v

122

SiH

Silylidyne

²Π

C_∞v

123

SiH^-

silicon monohydride anion

³Σ

C_∞v

124

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

125

GeH

germylidene

²Π

C_∞v

126

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

127

CH₂

Methylene

³B₁

C_2v

128

CH₂

Methylene

³Σ_G

D_∞h

129

CH₂

Methylene

¹A₁

C_2v

130

CH₂^-

methylene anion

²B₁

C_2v

131

CH₂⁺

methylene cation

²A₁

C_2v

132

CH₂⁺

methylene cation

²Π

D_∞h

133

SiH₂

silicon dihydride

³B₁

C_2v

134

SiH₂^-

silicon dihydride anion

²B₁

C_2v

135

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

136

GeH₂

germylene

¹A₁

C_2v

137

GeH₂^-

germylene anion

²B₁

C_2v

138

CH₃

Methyl radical

²A₁

D_3h

139

CH₃^-

methyl anion

¹A₁

C_3v

140

CH₃⁺

methyl cation

¹A₁^'

D_3h

141

SiH₃

Silyl radical

²A₁

C_3v

142

SiH₃^-

Silyl anion

¹A₁

C_3v

143

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

144

GeH₃

Germyl radical

²A₁

C_3v

145

GeH₃⁺

germyl cation

¹A₁^'

D_3h

146

CD₄

methane-d4

¹A₁

T_d

147

CH₂D₂

methane-d2

¹A₁

C_2v

148

CH₃D

methane-d

¹A₁

C_3v

149

CH₄

Methane

¹A₁

T_d

150

CH₄^-

Methane anion

²A₁

T_d

151

CH₄^-

Methane anion

²A₁

C_3v

152

CH₄⁺

Methane cation

²B₁

C_2v

153

CH₄⁺

Methane cation

²T₂

T_d

154

CH₄⁺

Methane cation

²B₂

D_2d

155

CHD₃

methane-d3

¹A₁

C_3v

156

SiH₂D₂

silane-d2

157

SiH₄

Silane

¹A₁

T_d

158

GeH₄

Germane

¹A₁

T_d

159

SiH₅⁺

Silane, protonated

160

Nitrogen atom

⁴S

K_h

161

Nitrogen atom

²D

K_h

162

N^-

Nitrogen atom anion

³S

K_h

163

N⁺

Nitrogen atom cation

³P

K_h

164

Phosphorus atom

⁴S

K_h

165

P^-

Phosphorus atom anion

³P

K_h

166

P⁺

Phosphorus atom cation

³P

K_h

167

Vanadium atom

⁴F

K_h

168

V⁺

Vanadium atom cation

⁵D

K_h

169

Arsenic atomic

⁴S

K_h

170

As^-

Arsenic anion

³P

K_h

171

As⁺

Arsenic cation

³P

K_h

172

Imidogen

¹Σ⁺

C_∞v

173

NH^-

Imidogen anion

²Π

C_∞v

174

NH⁺

imidogen cation

²Π

C_∞v

175

phosphorus monohydride

³Σ^-

C_∞v

176

phosphorus monohydride

¹Δ

C_∞v

177

PH^-

phosphorus monohydride anion

²Π

C_∞v

178

PH⁺

phosphorus monohydride cation

²Π

C_∞v

179

AsH

Arsenic monohydride

³Σ

C_∞v

180

AsH

Arsenic monohydride

¹Σ

C_∞v

181

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

182

NH₂

Amino radical

²B₁

C_2v

183

NH₂^-

amino anion

¹A₁

C_2v

184

NH₂⁺

Amino cation

³B₁

C_2v

185

NH₂⁺

Amino cation

¹A₁

C_2v

186

PH₂^-

Phosphino anion

¹A₁

C_2v

187

PH₂⁺

Phosphino cation

¹A₁

C_2v

188

AsH₂

Arsenic dihydride

²A₁

C_2v

189

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

190

NH₃

Ammonia

¹A₁

C_3v

191

NH₃^-

Ammonia anion

²A₁

C_3v

192

NH₃⁺

ammonia cation

²A₂^"

D_3h

193

PH₃

Phosphine

¹A₁

C_3v

194

PH₃⁺

Phosphine cation

²A₁

C_3v

195

AsH₃

Arsine

¹A₁

C_3v

196

AsH₃⁺

Arsine cation

²A₁

C_3v

197

AsH₄⁺

Arsonium

198

NH₄

Ammonium radical

199

NH₄⁺

ammonium cation

¹A₁

T_d

200

PH₄

Phosphoranyl radical

201

PH₄⁺

phosphonium cation

202

Oxygen atom

³S

K_h

203

O^-

Oxygen atom anion

²P

K_h

204

O⁺

Oxygen atom cation

⁴S

K_h

205

Sulfur atom

³P

K_h

206

Sulfur atom

207

S^-

Sulfur atom anion

²P

K_h

208

S⁺

Sulfur atom cation

⁴S

K_h

209

Selenium atom

³P

K_h

210

Se^-

Selenium atom anion

²P

K_h

211

Se⁺

Selenium atom cation

⁴S

K_h

212

Hydroxyl radical

²Π

C_∞v

213

OH^-

hydroxide anion

¹Σ

C_∞v

214

OH⁺

hydoxyl cation

³Σ

C_∞v

215

OH⁺

hydoxyl cation

¹Σ

C_∞v

216

Mercapto radical

²Π

C_∞v

217

HS^-

mercapto anion

¹Σ

C_∞v

218

HS⁺

sulfur monohydride cation

³Σ

C_∞v

219

CrH

Chromium hydride

⁶Σ

C_∞v

220

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

221

HSe

Selenium monohydride

²Π

C_∞v

222

HSe^-

selenium monohydride anion

¹Σ

C_∞v

223

HSe⁺

selenium monohydride cation

³Σ

C_∞v

224

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

225

H₂O

Water

¹A₁

C_2v

226

H₂O^-

water anion

²A₁

C_2v

227

H₂O^-

water anion

²A^'

C_s

228

H₂O⁺

water cation

²B₁

C_2v

229

HDO

Water-d1

¹A₁

C_2v

230

H₂S

Hydrogen sulfide

¹A₁

C_2v

231

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

232

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

233

H₂Se

Hydrogen selenide

¹A₁

C_2v

234

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

235

H₃O⁺

hydronium cation

¹A₁

C_3v

236

H₃S⁺

Sulfonium cation

¹A₁

C_3v

237

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

238

Fluorine atom

²P

K_h

239

F^-

Fluorine atom anion

¹S

K_h

240

F⁺

Fluorine atom cation

³S

K_h

241

F⁺

Fluorine atom cation

¹D

K_h

242

Chlorine atom

²P

K_h

243

Cl^-

Chlorine atom anion

¹S

K_h

244

Cl⁺

Chlorine atom cation

³P

K_h

245

Cl⁺

Chlorine atom cation

¹D

K_h

246

Bromine atom

²P

K_h

247

Br^-

Bromine atom anion

¹S

K_h

248

Br⁺

Bromine atom cation

³P

K_h

249

Iodine atom

²P

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

Hydrogen iodide

¹Σ

C_∞v

261

HI⁺

Hydrogen iodide cation

262

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

263

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

264

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

265

H₂I⁺

Iodonium

266

Neon atom

¹S

K_h

267

Neon atom

268

Ne^-

Neon atom anion

²S

K_h

269

Ne⁺

Neon atom cation

²P

K_h

270

Argon atom

¹S

K_h

271

Ar^-

Argon atom anion

²S

K_h

272

Ar⁺

Argon atom cation

²P

K_h

273

Krypton atom

¹S

K_h

274

Kr⁺

Krypton cation

²P

K_h

275

HeLi⁺

Helium Lithium cation

276

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

277

ArH⁺

Argon hydride cation

¹Σ

C_∞v

278

KrH⁺

Protonated Krypton

¹Σ

C_∞v

279

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

280

Li₂

Lithium diatomic

¹Σ_g

D_∞v

281

NaLi

lithium sodium

¹Σ

C_∞v

282

NaLi⁺

lithium sodium cation

²Σ

C_∞v

283

LiK

Lithium Potassium

¹Σ

C_∞v

284

Na₂

Sodium diatomic

¹Σ_g

D_∞h

285

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

286

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

287

NaK

Sodium Potassium

¹Σ

C_∞v

288

NaK⁺

Sodium Potassium diatomic cation

289

K₂

Potassium diatomic

¹Σ_g

D_∞h

290

Cu₂

Copper 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

¹Σ_g

D_∞h

352

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

353

Si₂⁺

silcon diatomic cation

²Π

D_∞h

354

GeC

Germanium monocarbide

¹Σ

C_∞v

355

GeC

Germanium monocarbide

356

SiGe

Silicon Germanium

357

Ge₂

Germanium diatomic

³Σ_g

D_∞h

358

C₂H

Ethynyl radical

²Σ

C_∞v

359

C₂H^-

Ethynyl anion

¹Σ

C_∞v

360

C₂H⁺

Ethynyl cation

³Π

C_∞v

361

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

362

ZnCH₂

Zinc methylene

³B₁

C_2v

363

ZnCH₂

Zinc methylene

¹A₁

C_2v

364

ZnCH₂

Zinc methylene

¹A^'

C_s

365

C₂H₂

Acetylene

¹Σ_g

D_∞h

366

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

367

C₂H₂⁺

acetylene cation

368

CCH₂

vinylidene

¹A₁

C_2v

369

CCH₂

vinylidene

³B₂

C_2v

370

H₂CC^-

vinylidene anion

371

HCCH^-

acetylene anion

372

HCCH^-

acetylene anion

373

Si₂H₂

disilyne

374

Si₂H₂

disilyne

375

Si₂H₂

disilyne

376

Si₂H₂

disilyne

377

CH₃Li

methyl lithium

¹A₁

C_3v

378

CuCH₃

monomethyl copper

¹A₁

C_3v

379

ZnCH₃

Zinc monomethyl

²A₁

C_3v

380

CH₂BH

methyleneborane

¹A₁

C_2v

381

C₂H₃

vinyl

²A^'

C_s

382

C₂H₃^-

vinyl anion

¹A^'

C_s

383

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

384

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

385

C₂H₄

Ethylene

¹A_g

D_2h

386

C₂H₄^-

Ethylene anion

²B_2g

D_2h

387

C₂H₄^-

Ethylene anion

²A_g

C_2h

388

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

389

C₂H₄⁺

Ethylene cation

²B₃

D₂

390

CH₃CH

methylmethylene

³A^"

C_s

391

CH₂SiH₂

silaethylene

¹A₁

C_2v

392

Si₂H₄

Disilene

393

Si₂H₄

Disilene

394

Si₂H₄

Disilene

395

CH₃BH₂

methylborane

¹A^'

C_s

396

C₂H₅

Ethyl radical

²A^'

C_s

397

C₂H₅^-

Ethyl anion

¹A^'

C_s

398

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

399

C₂H₆

Ethane

¹A_1g

D_3d

400

C₂H₆

Ethane

¹A₁^'

D_3h

401

C₂H₆⁺

ethane cation

²B_g

C_2h

402

C₂H₆⁺

ethane cation

²A_g

C_i

403

Si₂H₆

disilane

¹E_u

D_3d

404

GeH₃CH₃

methyl germane

¹A₁

C_3v

405

C₂H₇⁺

Ethane, protonated

¹A

C₂

406

LiN

Lithium Nitride

³Σ

C_∞v

407

LiN

Lithium Nitride

¹Σ

C_∞v

408

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

409

LiP

Lithium monophosphide

410

LiP

Lithium monophosphide

411

BeN

Beryllium mononitride

⁴Σ

C_∞v

412

BeN

Beryllium mononitride

²Π

C_∞v

413

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

414

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

415

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

416

MgN

Magnesium Nitride

417

MgN

Magnesium Nitride

418

BN^-

boron nitride anion

²Σ

C_∞v

419

AlN^-

aluminum mononitride anion

²Σ

C_∞v

420

AlN⁺

aluminum mononitride cation

²Π

C_∞v

421

Boron monophosphide

³Π

C_∞v

422

Boron monophosphide

¹Σ

C_∞v

423

AlP

Aluminum monophosphide

³Σ

C_∞v

424

AlP

Aluminum monophosphide

³Π

C_∞v

425

AlP

Aluminum monophosphide

¹Σ

C_∞v

426

GaN

Gallium mononitride

³Π

C_∞v

427

GaN

Gallium mononitride

¹Σ

C_∞v

428

GaP

Gallium monophosphide

³Σ

C_∞v

429

GaP

Gallium monophosphide

¹Σ

C_∞v

430

GaAs

Gallium arsenide

³Π

431

GaAs

Gallium arsenide

¹Σ

432

boron nitride

³Π

C_∞v

433

boron nitride

¹Σ

C_∞v

434

BN⁺

boron nitride cation

²Π

C_∞v

435

AlN

Aluminum nitride

³Π_i

C_∞v

436

AlN

Aluminum nitride

¹Σ

C_∞v

437

Cyano radical

²Σ

C_∞v

438

CN^-

cyanide anion

¹Σ

C_∞v

439

CN⁺

Cyano cation

¹Σ

C_∞v

440

CP^-

carbon monophosphide anion

¹Σ

C_∞v

441

CP⁺

carbon monophosphide cation

³Σ

C_∞v

442

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

443

SiN^-

silicon mononitride anion

¹Σ

C_∞v

444

SiN⁺

silicon mononitride cation

³Π

C_∞v

445

SiP

Silicon monophosphide

²Π

C_∞v

446

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

447

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

448

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

449

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

450

N₂

Nitrogen diatomic

451

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

452

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

453

Phosphorus mononitride

¹Σ

C_∞v

454

PN^-

phosphorus nitride anion

²Π

C_∞v

455

PN⁺

phosphorus nitride cation

²Π

C_∞v

456

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

457

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

458

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

459

AsN

Arsenic mononitride

¹Σ

C_∞v

460

AsP

Arsenic monophosphide

¹Σ

C_∞v

461

As₂

Arsenic diatomic

¹Σ_g

D_∞h

462

HNB

hydrogen nitrogen boron

²Σ

C_∞v

463

HNC

hydrogen isocyanide

¹Σ

C_∞v

464

HCN

Hydrogen cyanide

¹Σ

C_∞v

465

HCN^-

Hydrogen cyanide anion

²A^'

C_s

466

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

467

HNC⁺

hydrogen isocyanide cation

468

HCP⁺

Phosphaethyne cation

469

NNH

Dinitrogen monohydride

²A^'

C_s

470

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

471

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

472

LiNH₂

lithium amide

473

HBNH

Boranimine

¹Σ

C_∞v

474

CNH₂

Aminomethylidyne radical

²B₂

C_2v

475

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

476

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

477

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

478

HCNH

methyleneazane

²A^'

CS cis

479

HCNH

methyleneazane

²A^'

CS trans

480

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

481

H₂NN

Isodiazene

482

N₂H₂

(E)-diazene

¹A_g

C_2h

483

N₂H₂

(Z)-Diazene

¹A₁

C_2v

484

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

485

CH₂NH

Methanimine

¹A^'

C_s

486

CH₂NH⁺

Methanimine cation

487

CHNH₂

aminomethylene

488

CHNH₂⁺

Aminocarbene cation

489

CH₂PH

Phosphaethene

¹A^'

C_s

490

BH₂NH₂

Boranamine

491

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

492

N₂H₄

Hydrazine

¹A

C₂

493

N₂H₄⁺

hydrazine cation

²A_G

C_2h

494

CH₃NH₂

methyl amine

¹A^'

C_s

495

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

496

SiH₃NH₂

Silane, amino

497

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

498

BH₃PH₃

borane phosphine

499

BH₃NH₃

borane ammonia

¹A₁

C_3v

500

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

501

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

502

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

503

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

504

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

505

N₂H₇⁺

ammonia ammonium dimer

506

LiO

lithium oxide

²Σ

C_∞v

507

LiO^-

lithium oxide anion

¹Σ

C_∞v

508

LiO^-

lithium oxide anion

³Σ

C_∞v

509

LiO⁺

lithium oxide cation

³Σ

C_∞v

510

LiO⁺

lithium oxide cation

¹Σ

C_∞v

511

LiS

Lithium monosulfide

²Π

C_∞v

512

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

513

NaO

sodium monoxide

²Σ

C_∞v

514

NaO^-

sodium oxide anion

¹Σ

C_∞v

515

NaO⁺

sodium oxide cation

³Σ

C_∞v

516

Potassium monoxide

²Σ

C_∞v

517

KO⁺

Potassium monoxide cation

³Σ

C_∞v

518

NaS

Sodium sulfide

²Π

C_∞v

519

LiSe

Lithium monoselenide

520

BeO

beryllium oxide

¹Σ

C_∞v

521

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

522

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

523

MgO^-

magnesium oxide anion

²Σ

C_∞v

524

MgO⁺

magnesium oxide cation

²Π

C_∞v

525

CaO

Calcium monoxide

¹Σ

C_∞v

526

MgS^-

magnesium sulfide anion

²Σ

C_∞v

527

MgS⁺

magnesium sulfide cation

²Π

C_∞v

528

CaS

Calcium sulfide

¹Σ

C_∞v

529

ZnO

zinc monoxide

¹Σ

C_∞v

530

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

531

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

532

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

533

boron monoxide

²Σ

C_∞v

534

BO^-

boron monoxide anion

¹Σ

C_∞v

535

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

536

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

537

BS^-

boron monosulfide anion

¹Σ

C_∞v

538

BS⁺

boron monosulfide cation

¹Σ

C_∞v

539

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

540

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

541

ScO

Scandium monoxide

²Σ

C_∞v

542

GaO

Gallium monoxide

²Σ

C_∞v

543

GaS

Gallium monosulfide

544

BO⁺

boron monoxide cation

¹Σ

C_∞v

545

Carbon monoxide

¹Σ

C_∞v

546

Carbon monoxide

³Π

C_∞v

547

CO^-

carbon monoxide anion

²Π

C_∞v

548

CO⁺

carbon monoxide cation

²Σ

C_∞v

549

carbon monosulfide

¹Σ

C_∞v

550

CS^-

carbon monosulfide anion

²Π

C_∞v

551

CS⁺

carbon monosulfide cation

²Σ

C_∞v

552

SiO

Silicon monoxide

¹Σ

C_∞v

553

SiO^-

silicon monoxide anion

²Π

C_∞v

554

SiO⁺

silicon monoxide cation

²Σ

C_∞v

555

SiS

silicon monosulfide

¹Σ

C_∞v

556

SiS^-

silicon monosulfide anion

²Π

C_∞v

557

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

558

TiO

Titanium monoxide

³Δ

C_∞v

559

CSe

Carbon monoselenide

¹Σ

C_∞v

560

CSe^-

Carbon monoselenide anion

²Π

C_∞v

561

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

562

GeO

Germanium monoxide

¹Σ

C_∞v

563

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

564

GeS

Germanium monosulfide

¹Σ

C_∞v

565

SiSe

Silicon Monoselenide

566

SiSe⁺

Silicon Monoselenide cation

567

GeSe

Germanium monoselenide

568

Nitric oxide

²Π

C_∞v

569

NO^-

nitric oxide anion

³Σ

C_∞v

570

NO^-

nitric oxide anion

¹Δ

C_∞v

571

NO⁺

nitric oxide cation

¹Σ

C_∞v

572

Mononitrogen monosulfide

²Π

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

HBO

Boron hydride oxide

¹Σ

C_∞v

618

HBS

hydrogen boron sulfide

¹Σ

C_∞v

619

COH

Hydroxymethylidyne

620

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

621

HCO

Formyl radical

²A^'

C_s

622

HCO^-

formyl anion

¹A^'

C_s

623

HCO⁺

Formyl cation

¹Σ

C_∞v

624

HCS

Thioformyl radical

²A^'

C_s

625

HCS^-

Thioformyl anion

¹A^'

C_s

626

HCS⁺

Thioformyl cation

¹Σ

C_∞v

627

HNO

Nitrosyl hydride

¹A^'

C_s

628

HNO^-

Nitrosyl hydride anion

²A^"

C_s

629

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

630

NOH

Hydroxyimidogen

³A^"

C_s

631

NOH⁺

O-protonated nitric oxide

²A^'

C_s

632

HNS

Sulfur imide

¹A^'

C_s

633

HNS^-

Sulfur imide anion

²A

C_s

634

HO₂

Hydroperoxy radical

²A^"

C_s

635

HO₂^-

Hydroperoxy anion

¹A^'

C_s

636

HO₂⁺

Hydroperoxy cation

³A^"

C_s

637

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

638

HSO⁺

Sulfur Monoxide, S-protonated

639

SOH

Sulfur Hydroxide

640

SOH⁺

Sulfur Monoxide, protonated

641

HS₂

Thiosulfeno radical

²A^"

C_s

642

H₂CO

Formaldehyde

¹A₁

C_2v

643

H₂CO^-

formaldehyde anion

²A^'

C_s

644

H₂CO^-

formaldehyde anion

645

H₂CO⁺

formaldehyde cation

²B₂

C_2v

646

HOCH

hydroxycarbene

¹A^'

CS trans

647

HOCH

hydroxycarbene

¹A^'

CS cis

648

H₂CS

Thioformaldehyde

¹A₁

C_2v

649

H₂CS^-

thioformaldehyde anion

650

H₂CS^-

thioformaldehyde anion

651

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

652

H₂CSe

Selenoformaldehyde

653

H₂NO

nitroxide

²B₁

C_2v

654

H₂NO

nitroxide

²A^'

C_s

655

H₂O₂

Hydrogen peroxide

¹A

C₂

656

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

657

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

658

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

659

H₂OO

water oxide

660

HOSH

hydrogen thioperoxide

661

H₂S₂

Disulfane

¹A

C₂

662

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

663

H₂Se₂

hydrogen diselenide

664

CH₂OH

Hydroxymethyl radical

²A

C₁

665

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

666

CH₃O^-

methoxy anion

¹A₁

C_3v

667

CH₃O⁺

Methoxy cation

³A₁

C_3v

668

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

669

NH₂OH

hydroxylamine

¹A^'

C_s

670

NH₂OH⁺

Hydroxylamine cation

671

NH₃O

Ammonia Oxide

¹A₁

C_3v

672

H₂POH

Phosphinous acid

¹A₁^'

CS trans

673

H₂POH

Phosphinous acid

¹A₁^'

CS cis

674

H₃PO

Phosphine oxide

¹A₁

C_3v

675

NH₂SH

Thiohydroxylamine

676

NH₂SH

Thiohydroxylamine

677

NH₃S

sulfidoazane

678

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

679

CH₃OH

Methyl alcohol

¹A^'

C_s

680

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

681

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

682

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

683

CH₃OH⁺

Methyl alcohol cation

²A

C₁

684

CH₃SH

Methanethiol

¹A^'

C_s

685

CH₃SH⁺

Methanethiol cation

²A^"

C_s

686

SiH₃OH

silanol

687

NH₂OH₂⁺

protonated hydroxylamine

688

NH₃OH⁺

N-protonated hydroxylamine

689

H₂OH₂O

water dimer

¹A^'

C_s

690

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

691

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

692

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

693

LiF

lithium fluoride

¹Σ

C_∞v

694

LiCl

lithium chloride

¹Σ

C_∞v

695

LiCl^-

lithium chloride anion

²Σ

C_∞v

696

LiCl⁺

lithium chloride cation

²Π

C_∞v

697

NaF

sodium fluoride

¹Σ

C_∞v

698

NaF^-

sodium fluoride anion

²Σ

C_∞v

699

NaF⁺

sodium fluoride cation

²Σ

C_∞v

700

Potassium Fluoride

¹Σ

C_∞v

701

NaCl

Sodium Chloride

¹Σ

C_∞v

702

NaCl^-

sodium chloride anion

²Σ

C_∞v

703

NaCl⁺

sodium chloride cation

²Π

C_∞v

704

KCl

Potassium Chloride

¹Σ

C_∞v

705

CuF

Copper monofluoride

¹Σ

C_∞v

706

LiBr

Lithium Bromide

¹Σ

C_∞v

707

LiBr^-

lithium bromide anion

²Σ

C_∞v

708

LiBr⁺

lithium bromide cation

²Π

C_∞v

709

CuCl

Copper monochloride

¹Σ

C_∞v

710

NaBr^-

sodium bromide anion

²Σ

C_∞v

711

NaBr⁺

sodium bromide cation

²Π

C_∞v

712

KBr

Potassium Bromide

¹Σ

C_∞v

713

LiI

Lithium Iodide

714

NaI

Sodium Iodide

715

LiF^-

lithium fluoride anion

²Σ

C_∞v

716

LiF⁺

lithium fluoride cation

²Π

C_∞v

717

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

718

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

719

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

720

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

721

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

722

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

723

TiCl

Titanium Monochloride

⁴Σ

C_∞v

724

ZnF

Zinc monofluoride

²Σ

C_∞v

725

ZnCl

Zinc monochloride

²Σ

C_∞v

726

CaBr

Calcium monobromide

727

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

728

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

729

Boron monofluoride

¹Σ

C_∞v

730

BF^-

Boron monofluoride anion

²Π

C_∞v

731

BF⁺

Boron monofluoride cation

²Σ

C_∞v

732

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

733

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

734

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

735

BCl^-

boron monochloride anion

²Π

C_∞v

736

BCl⁺

boron monochloride cation

²Σ

C_∞v

737

AlCl

Aluminum monochloride

¹Σ

C_∞v

738

AlCl^-

aluminum monochloride anion

²Π

C_∞v

739

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

740

ScF

Scandium monofluoride

¹Σ

C_∞v

741

BBr

Boron monobromide

¹Σ

C_∞v

742

GaF

Gallium monofluoride

¹Σ

C_∞v

743

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

744

AlBr

Aluminum monobromide

745

GaCl

Gallium monochloride

¹Σ_G

C_∞v

746

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

747

GaBr

Gallium monobromide

748

Fluoromethylidyne

²Π

C_∞v

749

CF^-

carbon monofluoride anion

³Σ

C_∞v

750

CF^-

carbon monofluoride anion

¹Σ

C_∞v

751

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

752

CCl^-

carbon monochloride anion

³Σ

C_∞v

753

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

754

SiF

silicon monofluoride

²Π

C_∞v

755

SiF^-

silicon monofluoride anion

³Σ

C_∞v

756

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

757

SiCl

Clorosilylidyne

²Π

C_∞v

758

SiCl^-

silicon monochloride anion

³Σ

C_∞v

759

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

760

CBr

Carbon monobromide

²Π

C_∞v

761

GeF

Germanium monofluoride

²Π

C_∞v

762

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

763

GeCl

Germanium monochloride

²Π

C_∞v

764

GeCl⁺

Germanium monochloride cation

765

SiBr

Silicon monobromide

²Π

C_∞v

766

SiBr⁺

Silicon monobromide cation

767

nitrogen fluoride

¹Σ

C_∞v

768

NF^-

nitrogen monofluorine anion

²Π

C_∞v

769

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

770

NCl

nitrogen monochloride

³Σ

C_∞v

771

NCl

nitrogen monochloride

¹Σ

C_∞v

772

NCl^-

nitrogen monochloride anion

²Π

C_∞v

773

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

774

phosphorus monofluoride

¹Δ

C_∞v

775

PF^-

phosphorus monofluoride anion

²Π

C_∞v

776

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

777

PCl

phosphorus chloride

¹Σ

C_∞v

778

PCl^-

phosphorus monochloride anion

²Π

C_∞v

779

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

780

AsF

Arsenic monofluoride

³Σ

C_∞v

781

AsF

Arsenic monofluoride

¹Δ

C_∞v

782

NBr

nitrogen monobromide

³Σ^-

C_∞v

783

AsCl

Arsenic monochloride

³Σ

C_∞v

784

PBr

Phosphorus monobromide

785

Oxygen monofluoride

²Π

C_∞v

786

FO^-

flourine oxide anion

¹Σ

C_∞v

787

FO⁺

fluorine monoxide cation

³Σ

C_∞v

788

ClO

Monochlorine monoxide

²Π

C_∞v

789

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

790

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

791

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

792

Monosulfur monofluoride

²Π

C_∞v

793

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

794

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

795

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

796

SCl

sulfur monochloride

²Π

C_∞v

797

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

798

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

799

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

800

BrO

Bromine monoxide

²Π

C_∞v

801

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

802

BrO⁺

Bromine monoxide cation

803

SeF

Selenium monofluoride

²Π

C_∞v

804

SBr

Sulfur monobromide radical

805

SBr⁺

Sulfur monobromide cation

806

SeCl

Selenium monochloride

²Π

C_∞v

807

SeBr

Selenium monobromide

808

BrCl

Bromine monochloride

¹Σ

C_∞v

809

F₂

Fluorine diatomic

¹Σ_g

D_∞h

810

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

811

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

812

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

813

ClF⁺

clorine monofluoride cation

²Π

C_∞v

814

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

815

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

816

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

817

BrF

Bromine monofluoride

¹Σ

C_∞v

818

BrF^-

bromine fluoride anion

²Σ

C_∞v

819

BrF⁺

bromine fluoride cation

²Π

C_∞v

820

BrCl^-

bromine chloride anion

²Σ

C_∞v

821

BrCl⁺

bromine chloride cation

²Π

C_∞v

822

Iodine monofluoride

¹Σ

C_∞v

823

Br₂

Bromine diatomic

¹Σ_g

D_∞h

824

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

825

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

826

ICl

Iodine monochloride

¹Σ

C_∞v

827

IBr

Iodine monobromide

¹Σ

C_∞v

828

I₂

Iodine diatomic

¹Σ_g

D_∞h

829

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

830

HCF

Fluoromethylene

¹A^'

C_s

831

HCF

Fluoromethylene

³A^"

C_s

832

HCCl

Chloromethylene

¹A^'

C_s

833

HCCl

Chloromethylene

³A^"

C_s

834

HSiF

fluorosilylene

835

HSiCl

Chlorosilylene

836

HSiBr

monobromosilylene

837

CHBr

bromomethylene

¹A^'

C_s

838

CHBr

bromomethylene

³A^"

C_s

839

HOF

Hypofluorous acid

¹A^'

C_s

840

HOCl

hypochlorous acid

¹A^'

C_s

841

HOCl⁺

hypochlorous acid cation

842

HOBr

Hypobromous acid

¹A^'

C_s

843

HOBr⁺

Hypobromous acid cation

²A^"

C_s

844

F₂H⁺

Fluorine, protonated

¹A^'

C_s

845

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

846

ClFH⁺

Chlorine fluoride, F-protonated

847

FClH⁺

Chlorine fluoride, Cl-protonated

848

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

849

CH₂Br

bromomethyl radical

²A^'

C_s

850

CH₂Br

bromomethyl radical

851

CH₂F

fluoromethyl radical

²A

C_s

852

CH₂F⁺

fluoromethyl cation

853

CH₂Cl⁺

chloromethyl cation

854

CH₂Cl

chloromethyl radical

²A^'

C_s

855

CH₂Cl

chloromethyl radical

²B₁

C_2v

856

NH₂F

monofluoroamine

¹A^'

C_s

857

NH₂Cl

chloramine

¹A^'

C_s

858

CH₃F⁺

methyl fluoride cation

859

CD₃F

methylfluoride-d3

¹A₁

C_3v

860

CH₃F

Methyl fluoride

¹A₁

C_3v

861

CD₃Cl

methyl chloride d3

¹A₁

C_3v

862

CH₃Cl

Methyl chloride

¹A₁

C_3v

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

CH₃I

methyl iodide

¹A₁

C_3v

870

NH₃Cl⁺

protonated monochloroammonia

871

CH₃ClH⁺

methyl chloride, protonated

872

NH₄Cl

Ammonium chloride

873

LiNe⁺

Lithium Neon cation

874

Ne₂

Neon diatomic

¹Σ_g

D_∞h

875

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

876

Ar₂

Argon diatomic

¹S_g

D_∞h

877

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

878

Li₃

Lithium trimer

²B₂

C_2v

879

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

880

C₃

carbon trimer

¹Σ_g

D_∞h

881

C₃

carbon trimer

¹A₁

C_2v

882

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

883

SiC₂

Silicon dicarbide

884

C₃H₃

cyclopropenyl radical

²A^'

C_s

885

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

886

C₃H₄

cyclopropene

¹A₁

C_2v

887

CH₂CCH₂

allene

¹A₁

D_2d

888

CH₃CCH

propyne

¹A^'

C_3v

889

C₃H₅

Allyl radical

²A₂

C_2v

890

C₃H₅

Allyl radical

²A^"

C_s

891

C₃H₅⁺

Allyl cation

¹A₁

C_2v

892

CH₃CHCH

1-propenyl radical

²A^'

C_s

893

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

894

C₃H₆

Cyclopropane

¹A₁^'

D_3h

895

CH₂CHCH₃

Propene

¹A^'

C_s

896

C₃H₇

n-Propyl radical

²A^"

C₁

897

C₃H₇⁺

cyclopropane, protonated

898

CH₃CHCH₃

Isopropyl radical

²A

C₂

899

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

900

C₃H₈

Propane

¹A₁

C_2v

901

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

902

Si₃H₈

trisilane

903

LiCN

lithium cyanide

¹Σ

C*V LiCN

904

LiCN

lithium cyanide

¹A^'

C_s

905

LiCN

lithium cyanide

¹Σ

C*V LiNC

906

NaCN

Sodium Cyanide

¹Σ

C_∞v

907

NaCN

Sodium Cyanide

¹A

C_s

908

NaCN

Sodium Cyanide

¹Σ

C_∞v

909

KCN

Potassium cyanide

¹Σ

C_∞v

910

KCN

Potassium cyanide

¹Σ

C_∞v

911

KCN

Potassium cyanide

¹A^'

C_s

912

ZnCN

Zinc monocyanide

²Σ

C_∞v

913

ZnNC

Zinc isocyanide

²Σ

C_∞v

914

AlCN

Aluminum monocyanide

915

AlNC

Aluminum isocyanide

916

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

917

CNN

Diazocarbene

918

NCN

Cyanoimidogen

³Σ_g

D_∞h

919

NCN

Cyanoimidogen

¹Σ_g

D_∞h

920

N₃

azide radical

²Π_g

D_∞h

921

N₃^-

azide anion

¹Σ_G

D_∞h

922

N₃⁺

azide cation

³Σ_g

D_∞h

923

N₃⁺

azide cation

³Σ

C_∞v

924

HCCN

cyanomethylene

³A^"

C_s

925

HCCN

cyanomethylene

³Σ

C_∞v

926

HCCN

cyanomethylene

927

HN₃

hydrogen azide

¹A^'

C_s

928

HN₃⁺

Hydrazoic acid cation

929

HNCNH

diiminomethane

¹A

C₂

930

CH₂N₂

diazirine

¹A₁

C_2v

931

NH₂CN

cyanamide

¹A₁

C_2v

932

HNNNH⁺

1,2-Triazadienium

933

NH₂NN⁺

hydrazoic acid, protonated

934

CH₃CN

Acetonitrile

¹A₁

C_3v

935

CH₃CN^-

acetonitrile anion

²E

C_3v

936

CH₃CN^-

acetonitrile anion

²A^'

C_s

937

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

938

CH₃NC

methyl isocyanide

¹A₁

C_3v

939

CHNCH₂

2H-Azirine

940

CHNHCH

1H-Azirine

941

H₂CCNH

Ethenimine

942

H₂CNCH

methyleneaminomethylene

943

HCCNH₂

Ethynamine

944

HCNCH₂⁺

2H-Azirine cation

945

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

946

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

947

NH₂CNH⁺

cyanamide, cn protonated

948

NH₃CN⁺

cyanamide, amine protonated

949

CH₂CHNH

vinylazine

²A^"

CS cis

950

CH₂CHNH

vinylazine

²A^"

CS trans

951

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

952

NHCHNH₂

aminomethanimine

¹A

C₁

953

CH₂CHNH₂

aminoethene

¹A

C₁

954

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

955

CH₃CHNH

ethanimine

¹A^'

CS NH up

956

CH₃CHNH

ethanimine

¹A^'

CS NH down

957

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

958

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

959

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

960

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

961

CH₃CH₂NH₂

Ethylamine

962

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

963

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

964

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

965

Li₂O

dilithium oxide

¹Σ_g

D_∞h

966

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

967

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

968

Li₂S

dilithium sulfide

¹A₁

C_2v

969

Na₂O

disodium monoxide

¹Σ_g

Linear

970

Na₂O

disodium monoxide

¹A₁

C_2v

971

Na₂S

Sodium sulfide

972

Na₂S

Sodium sulfide

973

LiO₂

Lithium dioxide

974

NaO₂

Sodium superoxide

975

CCO

Dicarbon monoxide

³Σ

C_∞v

976

CCO

Dicarbon monoxide

¹Π

C_∞v

977

CNO^-

fulminate

¹Σ

C_∞v

978

NCO

isocyanato radical

²Π

C_∞v

979

NCO^-

cyanate

¹Σ

C_∞v

980

SCN

thiocyanato radical

²Π

C_∞v

981

SCN^-

thiocyanide anion

¹Σ

C_∞v

982

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

983

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

984

N₂O

Nitrous oxide

¹Σ

C_∞v

985

N₂O^-

Nitrous oxide anion

²A^'

C_s

986

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

987

NNS

Nitrogen sulfide

¹Σ

C_∞v

988

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

989

CO₂

Carbon dioxide

¹Σ_g

D_∞h

990

CO₂^-

Carbon dioxide anion

²A₁

C_2v

991

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

992

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

993

OCS

Carbonyl sulfide

¹Σ

C_∞v

994

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

995

CS₂

Carbon disulfide

¹Σ_g

D_∞h

996

CS₂^-

Carbon disulfide anion

²A₁

C_2v

997

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

998

TiO₂

Titanium dioxide

¹A₁

C_2v

999

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1000

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1001

OCSe

Carbonyl selenide

¹Σ

C_∞v

1002

SCSe

Carbon sulfide selenide

1003

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1004

CSe₂

Carbon diselenide

¹A₁

D_∞h

1005

NO₂

Nitrogen dioxide

²A₁

C_2v

1006

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1007

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1008

NSO

sulfinyl amidogen

1009

PO₂

Phosphorus dioxide

²A₁

C_2v

1010

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1011

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1012

SNO

Nitrogen oxide sulfide

1013

AsO₂

Aresenic dioxide

²A₁

C_2v

1014

O₃

Ozone

¹A₁

C_s

1015

O₃^-

Ozone anion

²B₁

C_2v

1016

O₃⁺

Ozone cation

²A₁

C_2v

1017

SO₂

Sulfur dioxide

¹A₁

C_2v

1018

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1019

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1020

SSO

Disulfur monoxide

¹A^'

C_s

1021

S₃

Sulfur trimer

¹A₁

C_2v

1022

S₃

Sulfur trimer

1023

S₃^-

Sulfur trimer anion

²B₁

C_2v

1024

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1025

SeO₂

Selenium dioxide

¹A₁

C_2v

1026

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1027

HCCO

ketenyl radical

²Π

C_∞v

1028

HCCO

ketenyl radical

²A^"

C_s

1029

HCNO

fulminic acid

¹Σ

C_∞v

1030

HCNO

fulminic acid

¹A^'

C_s

1031

HOCN

cyanic acid

¹A^'

C_s

1032

HNCS

Isothiocyanic acid

1033

HSCN

thiocyanic acid

¹A^'

C_s

1034

HCO₂^-

formate anion

¹A₁

C_2v

1035

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1036

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1037

HCOO

formate neutral radical

²A^'

C_s

1038

HOCO

Hydrocarboxyl radical

¹A^'

cis

1039

HOCO

Hydrocarboxyl radical

¹A^'

trans

1040

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1041

HNO₂⁺

nitrous acid cation

²A^'

C_s

1042

O₃H⁺

protonated ozone

¹A^'

C_s

1043

O₃H⁺

protonated ozone

1044

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1045

C₂H₂O

Oxirene

¹A₁

C_2v

1046

CH₂CO

Ketene

¹A₁

C_2v

1047

CH₂CO⁺

Ketene cation

²B₁

C_2v

1048

CH₂CS

Thioketene

1049

Be(OH)₂

Beryllium hydroxide

1050

Be(OH)₂

Beryllium hydroxide

1051

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1052

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1053

NH₂NO

Nitrosamide

¹A

C₁

1054

CH₂O₂

Dioxirane

¹A₁

C_2v

1055

H₂COO

Dioxymethyl radical

²A^'

C_s

1056

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1057

HCOOH

Formic acid

¹A^'

C_s

1058

HCOOH

Formic acid

1059

H₂O₃

Hydrogen trioxide

¹A

C₂

1060

HSSSH

trisulfane

¹A

C₂

1061

HSSSH

trisulfane

¹A^'

C_s

1062

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1063

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1064

BH₃CO

Borane carbonyl

¹A₁

C_3v

1065

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1066

CH₂CHO

Vinyloxy radical

²A^"

C_s

1067

CH₂COH⁺

ketene, protonated

1068

CH₃CO

Acetyl radical

²A^'

C_s

1069

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1070

CH₂NOH

formaldoxime

¹A^'

C_s

1071

CH₃NO

nitrosomethane

¹A^'

C_s

1072

CHONH₂

formamide

¹A^'

Planar

1073

CHONH₂

formamide

¹A

Non-Planar

1074

CNOH₃

1,2-oxaziridine

¹A

C₁

1075

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1076

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1077

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1078

CHSNH₂

thioformamide

1079

NHCHSH

Methanimidothioic acid

1080

CH₂OOH

CH2OOH radical

²A

C₁

1081

CH₃OO

methylperoxy radical

²A^"

C_s

1082

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1083

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1084

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1085

C₂H₄O⁺

ethylene oxide cation

1086

CH₂CHOH

ethenol

¹A^'

C_s

1087

CH₃CHO

Acetaldehyde

¹A^'

C_s

1088

CH₃CHO⁺

acetaldehyde cation

1089

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1090

C₂H₄S

Thiirane

¹A₁

C_2v

1091

CH₂CHSH

Ethenethiol

1092

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1093

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1094

NH₂CHOH⁺

Formamide, O-protonated

1095

CH₂(OH)₂

methanediol

¹A

C₂

1096

CH₃SSH

Hydrogen methyl disulfide

1097

HSCH₂SH

Methanedithiol

1098

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1099

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1100

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1101

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1102

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1103

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1104

CH₃OCH₂

methoxymethyl radical

²A

C₁

1105

NH₂CH₂OH

aminomethanol

1106

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1107

CH₃CH₂SH

ethanethiol

¹A

C₁

1108

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1109

CH₃SCH₃⁺

dimethyl sulfide cation

1110

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1111

CuF₂

Copper difluoride

²Π_g

D_∞h

1112

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1113

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1114

BrCN

Cyanogen bromide

¹Σ

C_∞v

1115

ICN

Cyanogen iodide

¹Σ

C_∞v

1116

FBO

Boron monofluoride monoxide

1117

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1118

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1119

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1120

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1121

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1122

BeBr₂

Beryllium bromide

1123

CaBr₂

Calcium dibromide

1124

FCO

Carbonyl fluoride

²A^'

C_s

1125

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1126

ClCO

carbonyl monochloride

²A^'

C_s

1127

BF₂

Boron difluoride radical

²A₁

C_2v

1128

FNO

Nitrosyl fluoride

¹A^'

C_s

1129

ClNO

Nitrosyl chloride

¹A^'

C_s

1130

FNS

Thionitrosyl fluoride

¹A^'

C_s

1131

FSN

Thiazyl fluoride

¹A^'

C_s

1132

OPCl

Phosphorus oxychloride

1133

BrNO

Nitrosyl bromide

¹A^'

C_s

1134

CF₂

Difluoromethylene

¹A₁

D_∞h

1135

CF₂

Difluoromethylene

³B₁

C_2v

1136

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1137

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1138

CFCl

chlorofluoromethylene

¹A^'

C_s

1139

SiF₂

Silicon difluoride

¹A₁

C_2v

1140

SiF₂

Silicon difluoride

³B₁

C_2v

1141

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1142

CCl₂

dichloromethylene

¹A₁

C_2v

1143

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1144

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1145

GeF₂

Germanium difluoride

¹A₁

C_2v

1146

GeCl₂

Germanium dichloride

¹A₁

C_2v

1147

CBr₂

dibromomethylene

¹A₁

C_2v

1148

CBr₂

dibromomethylene

³B₁

C_2v

1149

FOO⁺

Fluorine dioxide cation

1150

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1151

OClO

Chlorine dioxide

²B₁

D_∞h

1152

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1153

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1154

ClSO

Sulfur chloride oxide

²A^"

C_s

1155

BrOO

Bromine dioxide

1156

OBrO

Bromine dioxide radical

²B₁

C_2v

1157

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1158

PF₂

Phosphorus difluoride

1159

PF₂⁺

Phosphorus difluoride cation

1160

FClO

chlorosyl fluoride

¹A^'

C_s

1161

ClOF

Chlorine hypofluorite

¹A^'

C_s

1162

SF₂

sulfur difluoride

¹A₁

C_2v

1163

SF₂^-

sulfur difluoride anion

²A^'

C_s

1164

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1165

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1166

SCl₂

Sulfur dichloride

¹A₁

C_2v

1167

SeF₂

Selenium difluoride

1168

BrOCl

Bromine hypochlorite

¹A^'

C_s

1169

SeCl₂

Selenium Dichloride

1170

SBr₂

Sulfur dibromide

1171

SeBr₂

Selenium dibromide

1172

BrOBr

Bromine oxide

¹A₁

C_2v

1173

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1174

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1175

Br₃^-

tribromide anion

1176

SFCl

Sulfur chloride fluoride

1177

HCCF

Fluoroacetylene

¹Σ

C_∞v

1178

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1179

HCCCl

Chloroacetylene

¹Σ

C_∞v

1180

HCCBr

bromoacetylene

¹Σ

C_∞v

1181

HFCO

formyl fluoride

¹A^'

C_s

1182

HFCO⁺

formyl fluoride cation

²A^'

C_s

1183

COHCl

Formyl chloride

¹A^'

C_s

1184

COHBr

Formyl bromide

¹A^'

C_s

1185

CHCl₂

dichloromethyl radical

²B₁

C_2v

1186

CHCl₂

dichloromethyl radical

²A^'

C_s

1187

CHF₂

difluoromethyl radical

²A

C_s

1188

CHF₂⁺

difluoromethyl cation

1189

CHFCl

Chlorofluoromethyl radical

1190

CHFCl⁺

Chlorofluoromethyl cation

1191

CHCl₂⁺

dichloromethyl cation

1192

CHBr₂

dibromomethyl radical

1193

HOClO

Chlorous acid

¹A

C₁

1194

NHF₂

difluoramine

1195

NHCl₂

dichloroamine

1196

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1197

CH₂FCl

fluorochloromethane

¹A^'

C_s

1198

SiH₂F₂

difluorosilane

1199

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1200

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1201

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1202

CH₂FI

fluoroiodomethane

1203

CH₂Br₂

dibromomethane

¹A₁

C_2v

1204

CH₂I₂

Diiodomethane

1205

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1206

CH₃MgBr

Methyl Magnesium Bromide

1207

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1208

CH₂FOH

fluoromethanol

1209

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1210

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1211

CHClCH₃

1-chloroethyl radical

²A

C₁

1212

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1213

C₂H₅I

Ethyl iodide

1214

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1215

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1216

C₄

Carbon tetramer

³Σ_g

D_∞h

1217

C₄

Carbon tetramer

1218

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1219

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1220

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1221

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1222

C₄H₄

cyclobutadiene

¹A_g

D_2h

1223

C₄H₄

Tetrahedrane

1224

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1225

C₄H₆

1-Methylcyclopropene

¹A

C₁

1226

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1227

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1228

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1229

C₄H₈

methylcyclopropane

¹A^'

C_s

1230

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1231

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1232

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1233

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1234

Li₃N

trilithium nitride

¹A^'

D_3h

1235

Li₃N

trilithium nitride

¹A₁

C_3v

1236

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1237

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1238

As₄

Arsenic tetramer

¹A₁

T_d

1239

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1240

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1241

H₂CNCN

cyanamide, methylene

1242

HNCCNH

Ethenediimine

1243

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1244

CH₃N₃

methyl azide

¹A^'

C_s

1245

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1246

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1247

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1248

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1249

CH₅N₃

Guanidine

¹A

C₁

1250

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1251

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1252

H₂NCHCHNH₂

diaminoethylene

1253

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1254

CH₆N₃⁺

guanidinium

¹A₁

D₃

1255

CH₇N₃

triaminomethane

1256

C₄H₈

cyclobutane

¹A₁

D_2d

1257

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1258

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1259

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1260

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1261

N(SiH₃)₃

trisilylamine

1262

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1263

(CH₃)₃NH⁺

protonated trimethyl amine

1264

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1265

Na₂O₂

disodium dioxide

1266

K₂O₂

dipotassium dioxide

1267

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1268

ONNO

NO dimer

¹A_g

trans C2H

1269

ONNO

NO dimer

¹A₁

cis C2V

1270

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1271

CO₃^--

carbonate

¹A₁^'

D_3h

1272

CS₃^--

Carbonotrithioate

1273

NO₃^-

nitrate anion

¹A₁^'

D_3h

1274

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1275

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1276

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1277

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1278

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1279

SO₃^--

Sulfate dianion

1280

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1281

SeO₃

selenium trioxide

¹A₁^'

D_3h

1282

S₄

Sulfur tetramer

1283

S₄

Sulfur tetramer

1284

S₄

Sulfur tetramer

1285

HCO₃^-

bicarbonate anion

1286

HNO₃

Nitric acid

¹A^'

C_s

1287

HSO₃

Hydroxysulfonyl radical

²A

C₁

1288

NH₂NO₂

nitramide

¹A^'

C_s

1289

C₃H₂O

Propadienal

1290

C₃H₂O

Propadienal

1291

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1292

H₂CO₃

Carbonic acid

¹A₁

C_2v

1293

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1294

H₂SO₃

Sulfurous acid

¹A^'

C_s

1295

CH₃NCO

methylisocyante

1296

HOCH₂CN

cyanomethanol

1297

CH₃COO^-

acetate anion

¹A^'

eclipsed

1298

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1299

NH₂COOH

Carbamic acid

¹A^'

C_s

1300

NH₂COOH

Carbamic acid

¹A

C₁

1301

H₃BO₃

Boric acid

¹A^'

C_3h

1302

H₃AlO₃

Aluminum hydroxide

1303

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1304

C₃H₄O

allenol

¹A^'

C_s

1305

CH₂CHCHO

Acrolein

¹A^'

C_s

1306

CH₂CHCHO

Acrolein

1307

NH₂CONH₂

Urea

¹A

C₂

1308

NH₂CONH₂

Urea

¹A^'

C_s

1309

NH₂CONH₂

Urea

¹A₁

C_2v

1310

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1311

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1312

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1313

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1314

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1315

CH₂C(OH)NH₂

1-amino vinyl alchohol

1316

CH₃C(OH)=NH

Ethaninidic acid

1317

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1318

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1319

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1320

CH₃CSNH₂

Ethanethioamide

1321

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1322

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1323

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1324

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1325

C₃H₅OH

Cyclopropanol

¹A

C₁

1326

C₃H₆O

2-Propen-1-ol

¹A

C₁

1327

C₃H₆O

Acetone enol

¹A^'

C_s

1328

C₃H₆O

Oxetane

¹A₁

C_2v

1329

C₃H₆O

Oxetane

¹A^'

C_s

1330

CH₃CH₂CHO

Propanal

¹A^'

C_s

1331

CH₃COCH₃^-

acetone anion

²A^'

C_s

1332

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1333

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1334

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1335

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1336

C₃H₇OH

1-Propanol

¹A^'

C_s

1337

C₃H₇OH

1-Propanol

1338

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1339

Li₂F₂

Lithium fluoride dimer

1340

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1341

FNO₂

Nitryl fluoride

¹A₁

C_2v

1342

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1343

ClONO

chlorine nitrite

¹A^'

CS cis

1344

BrONO

Bromine nitrite

¹A^'

CS trans

1345

CF₂O

Carbonic difluoride

¹A₁

C_2v

1346

CF₂O⁺

Carbonic difluoride cation

1347

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1348

Cl₂CS

Thiophosgene

¹A₁

C_2v

1349

COBr₂

Carbonic dibromide

¹A₁

C_2v

1350

BF₃

Borane, trifluoro-

¹A^'

D_3h

1351

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1352

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1353

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1354

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1355

BF₃⁺

boron trifluoride cation

1356

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1357

BClF₂

Chlorodifluoroborane

1358

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1359

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1360

BCl₃⁺

Boron Trichloride cation

1361

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1362

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1363

BBr₃

Boron tribromide

¹A₁^'

D_3h

1364

ClO₃^-

chlorate anion

¹A₁

C_3v

1365

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1366

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1367

CF₂Cl

difluorochloromethyl radical

1368

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1369

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1370

CFCl₂

dichlorofluoromethyl radical

1371

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1372

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1373

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1374

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1375

CBr₃

tribromomethyl radical

1376

FOOF

Perfluoroperoxide

¹A

C₂

1377

ClO₂F

Chloryl fluoride

¹A^'

C_s

1378

F₂SO

Thionyl Fluoride

¹A^'

C_s

1379

ClOOCl

Dichlorine dioxide

¹A

C₂

1380

FSSF

Difluorodisulfane

¹A

C₂

1381

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1382

SOCl₂

thionyl chloride

¹A^'

C_s

1383

SSCl₂

Thiothionyl chloride

1384

SeOCl₂

selenium oxychloride

¹A^'

C_s

1385

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1386

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1387

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1388

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1389

NCl₃

nitrogen trichloride

¹A₁

C_3v

1390

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1391

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1392

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1393

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1394

NI₃

Nitrogen triiodide

1395

PI₃

Phosphorus triiodide

1396

SF₃

Sulfur trifluoride

²A^'

C_s

1397

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1398

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1399

BrF₃

Bromine trifluoride

¹A₁

C_2v

1400

HClO₃

Chloric Acid

¹A^'

C_s

1401

HClO₃

Chloric Acid

¹A

C₁

1402

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1403

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1404

SiHF₃

trifluorosilane

1405

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1406

CDCl₃

trichloromethane-d

¹A₁

C_3v

1407

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1408

CHFClBr

fluorochlorobromomethane

¹A

C₁

1409

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1410

CHBr₂F

dibromofluoromethane

1411

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1412

CHBr₃

bromoform

¹A₁

C_3v

1413

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1414

AsF₃H⁺

Arsenic trifluoride, protonated

1415

C₂H₂F₂

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

¹A_g

C_2h

1416

C₂H₂F₂

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

¹A₁

C_2v

1417

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1418

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1419

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1420

CHBrCHBr

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

1421

CHBrCHBr

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

1422

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1423

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1424

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1425

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1426

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1427

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1428

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1429

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1430

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1431

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1432

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1433

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1434

CH₂CHCH₂F

Allyl Fluoride

1435

CH₂CHCH₂F

Allyl Fluoride

1436

CH₃CHCHF

trans-1-Fluoro-1-propene

1437

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1438

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1439

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1440

CH₂FCH₂OH

2-fluoroethanol

1441

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1442

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1443

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1444

CH₂FCH₂CH₃

1-Fluoropropane

1445

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1446

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1447

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1448

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1449

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1450

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1451

C₅H₄

pentatetraene

1452

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1453

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1454

C₅H₆

Propellane

¹A₁

D_3h

1455

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1456

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1457

C₅H₈

1,4-Pentadiene

¹A

C₂

1458

C₅H₈

1-pentyne

¹A^'

C_s

1459

C₅H₈

Bicyclo[1.1.1]pentane

1460

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1461

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1462

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1463

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1464

C₃H₂N₂

Malononitrile

¹A₁

C_s

1465

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1466

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1467

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1468

C₄H₄N

pyrrolide radical

²A₂

C_2v

1469

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1470

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1471

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1472

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1473

C₄H₅N

Pyrrole

¹A₁

C_2v

1474

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1475

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1476

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1477

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1478

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1479

C₄H₉N

Pyrrolidine

¹A^'

C_s

1480

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1481

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1482

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1483

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1484

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1485

B₂O₃

diboron trioxide

1486

B₂O₃

diboron trioxide

1487

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1488

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1489

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1490

PO₄^---

phosphate

¹A₁

T_d

1491

SO₄^--

sulfate

¹A₁

T_d

1492

HOONO₂

peroxy nitric acid

¹A

C₁

1493

HSO₄^-

bisulfate anion

¹A^'

C_s

1494

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1495

CHOCOOH

oxo acetic acid

¹A^'

C_s

1496

CHOOCHO

diformyl ether

1497

H₂SeO₄

Selenic acid

¹A

C₂

1498

C₃H₃NO

Isoxazole

¹A^'

C_s

1499

C₃H₃NO

Oxazole

¹A^'

C_s

1500

C₃H₃NS

Thiazole

1501

H₃PO₄

Phosphoric Acid

¹A

C₃

1502

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1503

C₄H₄Se

selenophene

1504

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1505

C₃H₄O₂

propanedial

¹A

C₁

1506

C₃H₄O₂

propenalol

¹A^'

C_s

1507

HOCHCCHOH

allenediol

¹A

C₂

1508

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1509

C₂H₄O₃

trioxolane124

¹A

C₂

1510

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1511

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1512

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1513

H₂NCH₂COOH

Glycine

¹A^'

C_s

1514

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1515

C₄H₆O

cis-2-butenal

¹A

C_s

1516

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1517

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1518

CH₂CHSCHCH₂

Divinyl sulfide

1519

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1520

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1521

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1522

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1523

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1524

C₃H₇NO

dimethylformamide

¹A^'

C_s

1525

C₄H₈O

Cyclobutanol

¹A^'

C₁

1526

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1527

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1528

C₄H₁₀O

1-Butanol

¹A^'

C_s

1529

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1530

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1531

C₄H₉SH

1-Butanethiol

1532

ClONO₂

Chlorine nitrate

¹A^'

C_s

1533

BrONO₂

Bromine nitrate

¹A^'

C_s

1534

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1535

ClO₄^-

perchlorate anion

¹A₁

T_d

1536

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1537

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1538

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1539

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1540

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1541

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1542

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1543

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1544

CBrCl₂F

bromodichlorofluoromethane

1545

CF₃I

trifluoroiodomethane

¹A₁

C_3v

1546

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1547

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1548

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1549

CBr₂ClF

dibromochlorofluoromethane

1550

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1551

CCl₃I

trichloroiodomethane

1552

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1553

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1554

CBr₄

Carbon tetrabromide

¹A₁

T_d

1555

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1556

GeBr₄

Germanium tetrabromide

1557

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1558

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1559

SeF₄

Selenium tetrafluoride

1560

SCl₄

Sulfur tetrachloride

1561

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1562

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1563

HClO₄

perchloric acid

¹A

C_s

1564

CF₃OH

trifluoromethanol

¹A^'

C_s

1565

CH₂ClCCCl

1,3-dichloropropyne

1566

CHCl₂CCH

3,3-dichloropropyne

1567

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1568

CHCl₂CHO

dichloroacetaldehyde

1569

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1570

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1571

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1572

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1573

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1574

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1575

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1576

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1577

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1578

CH₂FCH₂CH₂F

1,3-difluoropropane

1579

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1580

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1581

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1582

C₂H₂N₂O

Furazan

1583

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1584

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1585

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1586

C₆H₄

Benzyne

¹A₁

C_2v

1587

C₆H₅^-

phenyl anion

¹A₁

C_2v

1588

C₆H₆

Prismane

1589

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1590

C₆H₆

Benzvalene

¹A₁

C_2v

1591

C₆H₆

Dewar Benzene

1592

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1593

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1594

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1595

C₆H₈

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

¹A^'

C_2h

1596

C₆H₈

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

¹A_g

D_2h

1597

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1598

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1599

C₆H₁₀

cyclohexene

¹A

C₂

1600

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1601

C₆H₁₂

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

¹A^'

C_s

1602

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1603

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1604

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1605

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1606

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1607

C₆H₁₂

Cyclohexane

¹A

twist boat

1608

C₆H₁₂

hex-1-ene

¹A^'

C_s

1609

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1610

N₃P₃

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

1611

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1612

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1613

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1614

B₃N₃H₆

borazine

¹A₁^'

D_3h

1615

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1616

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1617

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1618

C₅H₁₁N

Piperidine

¹A^'

NH axial

1619

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1620

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1621

C₃H₂O₃

vinylene carbonate

1622

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1623

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1624

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1625

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1626

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1627

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1628

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1629

C₅H₆O

2H-Pyran

1630

C₅H₆O

2-methylfuran

¹A^'

C_s

1631

C₅H₆O

3-Methylfuran

¹A^'

C_s

1632

C₅H₆O

Pentadienal

1633

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1634

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1635

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1636

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1637

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1638

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1639

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1640

C₃H₇ONO

Propyl nitrite

¹A

C₁

1641

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1642

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1643

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1644

C₅H₈O

Cyclopentanone

¹A

C₂

1645

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1646

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1647

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1648

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1649

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1650

C₅H₁₀O

Pentanal

¹A^'

C₁

1651

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1652

C₅H₁₂O

3-Pentanol

¹A

C₁

1653

C₄F₂

difluorobutadiyne

1654

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1655

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1656

C₂ClF₃

Ethene, chlorotrifluoro-

1657

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1658

CFClCClF

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

¹A_G

C_2h

1659

CFClCFCl

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

¹A₁

C_2v

1660

C₂Br₄

tetrabromoethene

1661

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1662

SiF₅^-

silicon pentafluoride anion

1663

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1664

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1665

SF₅

Sulfur pentafluoride

²A₁

C_4v

1666

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1667

BrF₅

bromine pentafluoride

¹A₁

C_4v

1668

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1669

IF₅

pentafluoroiodine

1670

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1671

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1672

CHFClCHClF

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

¹A_G

C_i

1673

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1674

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1675

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1676

CHFClCHFCl

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

¹A

C₂

1677

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1678

CHCl₂CHCl₂

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

1679

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1680

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1681

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1682

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1683

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1684

C₄H₈O₂

Butanoic acid

¹A

C₁

1685

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1686

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1687

C₇H₈

Norbornadiene

¹A₁

C_2v

1688

C₇H₁₄

cycloheptane

¹A

C₂

1689

C₇H₁₆

2-methylhexane

¹A

C₁

1690

CH(CN)₃

tricyanomethane

1691

HN=C=C(CN)₂

Dicyanoketenimine

1692

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1693

C₆H₁₃N

cyclohexanamine

¹A

C₁

1694

C₆H₁₅N

triethylamine

¹A

C₃

1695

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1696

C₅H₄O₂

furfural

¹A^'

OCCO cis

1697

C₅H₄O₂

furfural

¹A^'

OCCO trans

1698

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1699

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1700

C₅H₈O₂

Acetylacetone

¹A

C₂

1701

C₇H₁₀

Norbornene

1702

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1703

C₆H₁₂O

Oxepane

1704

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1705

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1706

F₂CCCF₂

tetrafluoroallene

1707

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1708

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1709

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1710

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1711

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1712

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1713

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1714

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1715

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1716

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1717

C₈H₆

Calicene

¹A₁

C_2v

1718

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1719

C₈H₆

Pentalene

¹A_g

C_2h

1720

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1721

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1722

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1723

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1724

S₄N₄

Tetrasulfur tetranitride

1725

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1726

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1727

C₅H₉NO₂

Proline

¹A

C₁

1728

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1729

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1730

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1731

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1732

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1733

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1734

CF₂ClCF₂Cl

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

¹A_g

C_2h

1735

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1736

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1737

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1738

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1739

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1740

C₆H₄Cl₂

1,4-dichlorobenzene

1741

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1742

C₉H₈

Indene

¹A^'

C_s

1743

C₉H₈

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

¹A₁

D_2d

1744

C₉H₂₀

Nonane

¹A₁

C_2v

1745

C(CN)₄

tetracyanomethane

¹A₁

T_d

1746

C₅H₄N₄

purine

¹A

C_s

1747

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1748

C₆H₅COOH

benzoic acid

¹A^'

C_s

1749

CH₃COC₆H₅

acetophenone

¹A

C₁

1750

C₃Cl₃N₃

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

¹A₁^'

D_3h

1751

C₃F₆

hexafluoropropene

1752

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1753

C₈H₁₈O

1-Octanol

1754

C₁₀H₈

Azulene

¹A₁

C_2v

1755

C₁₀H₈

naphthalene

¹A_g

D_2h

1756

C₁₀H₁₀

bullvalene

1757

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1758

C₁₀H₂₂

Decane

¹A_G

C_2h

1759

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1760

C₄F₆

perfluorobutadiene

¹A

C₂

1761

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1762

C₁₂H₈

biphenylene

¹A_g

D_2h

1763

C₁₂H₁₀

Heptalene

¹A

C₂

1764

S₂F₁₀

disulphur decafluoride

1765

C₁₄H₁₄

Bibenzyl

¹A

C₂

1766

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1767

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1768

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1769

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1770

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	HeH	Helium hydride	heh
8	Ca	Calcium atom	ca
9	Zn^-	Zinc atom anion	zn-
10	Zn⁺	Zinc atom cation	zn+
11	AlH	aluminum monohydride	alh
12	BH₂	boron dihydride	bh2
13	AlH₂	aluminum dihydride	alh2
14	Ti^-	Titanium atom anion	ti-
15	Ti⁺	Titanium atom cation	ti+
16	Sn	Tin atom	sn
17	Sn⁺	Tin cation	sn+
18	SnH₄	Stannane	snh4
19	Sb	Antimony atom	sb
20	NH	Imidogen	nh
21	SbH	Antimony monohydride	sbh
22	ND₂	Amidogen-d2	nd2
23	PH₂	Phosphino radical	ph2
24	ND₃	Ammonia-d3	nd3
25	SbH₃	Stibine	sbh3
26	Cr	Chromium atom	cr
27	Te	Tellurium atom	te
28	Te⁺	Tellurium atom cation	te+
29	DO	Hydroxyl-d	od
30	DS	Mercapto-d	ds
31	TeH	Telluryl radical	teh
32	D₂O	Deuterium oxide	d2o
33	D₂S	Hydrogen sulfide-d2	d2s
34	H₂Te	Hydrogen Telluride	h2te
35	Mn	Manganese atom	mn
36	I^-	Iodine atom anion	iodine-
37	I⁺	Iodine atom cation	iodine+
38	DCl	Hydrochloric acid-d	dcl
39	Fe	Iron atom	fe
40	Xe	Xenon atom	xe
41	NeH	neon hydrogen	neh
42	XeH⁺	Xenon, protonated	xeh+
43	Co	Cobalt atom	cobalt
44	Ni	Nickel atom	ni
45	Li₂^-	lithium diatomic anion	li2-
46	NaLi^-	lithium sodium anion	lina-
47	Al₂	Aluminum diatomic	al2
48	Si₂	Silicon diatomic	si2
49	CH₃SiH₃	methyl silane	ch3sih3
50	CP	Carbon monophosphide	cp
51	SiN	Silicon nitride	sin
52	TiN	Titanium mononitride	tin
53	SbN	Antimony nitride	sbn
54	HCP	Phosphaethyne	hcp
55	HPO	Hydrogen phosphorus oxide	hpo
56	P₂H₄	Diphosphine	p2h4
57	CH₃PH₂	Methyl phosphine	ch3ph2
58	CuO	Copper Monoxide	cuo
59	BeS	beryllium sulfide	bes
60	MgO	magnesium oxide	mgo
61	MgS	magnesium sulfide	mgs
62	AlO	Aluminum monoxide	alo
63	BS	boron sulfide	bs
64	AlS	Aluminum sulfide	als
65	TeO	Tellurium monoxide	teo
66	Te₂	Tellurium diatomic	te2
67	NaOH	sodium hydroxide	naoh
68	MgOH	magnesium hydroxide	mgoh
69	CaOH	Calcium monohydroxide	caoh
70	CH₃O	Methoxy radical	ch3o
71	CH₃S	thiomethoxy	ch3s
72	CH₃SeH	Methane selenol	ch3seh
73	H₂ONH₃	Water Ammonia Dimer	h2onh3
74	NaBr	Sodium Bromide	nabr
75	KI	Potassium Iodide	ki
76	BeF	Beryllium monofluoride	bef
77	BeCl	beryllium monochloride	becl
78	MgF	Magnesium monofluoride	mgf
79	CaF	Calcium monofluoride	caf
80	MgCl	magnesium monochloride	mgcl
81	CaCl	calcium monochloride	cacl
82	ZnF^-	Zinc monofluoride anion	znf-
83	ZnF⁺	Zinc monofluoride cation	znf+
84	BCl	boron monochloride	bcl
85	AlI	Aluminum monoiodide	ali
86	CCl	carbon monochloride	ccl
87	NF	nitrogen fluoride	nf
88	PF	phosphorus monofluoride	pf
89	PCl	phosphorus chloride	pcl
90	SbF	Antimony monofluoride	sbf
91	SbCl	Antimony monochloride	sbcl
92	IO	Iodine monoxide	io
93	ClF^-	clorine monofluoride anion	clf-
94	DOCl	Hypochlorous acid-d	docl
95	HOI	Hypoiodous acid	hoi
96	FHF	Hydrogen difluoride	fhf
97	H₂F₂	Hydrogen fluoride dimer	h2f2
98	CH₃Cl⁺	Methyl chloride cation	ch3cl+
99	SiH₃I	Silyl Iodide	sih3i
100	C₃H₃	Propargyl radical	propargyl
101	C₃H₃^-	Propargyl anion	c3h3-
102	CuCN	Copper cyanide	cucn
103	HCNN	diazomethyl radical	hcnn
104	CH₂NN	diazomethane	ch2nn
105	C₂H₅N	Aziridine	c2h5n
106	NH₂BHNH₂	diaminoborane	nh2bhnh2
107	CH₃NHCH₃	Dimethylamine	ch3nhch3
108	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
109	BO₂	Boron dioxide	bo2
110	SiO₂	silicon dioxide	sio2
111	SCTe	Carbon sulfide Telluride	scte
112	TeO₂	Tellurium Dioxide	teo2
113	CS₂H⁺	Carbon disulfide, protonated	cs2h+
114	HNCO	Isocyanic acid	hnco
115	HNNO	nitrosoazane	hnno
116	HNO₂	Nitrous acid	hno2
117	HCCOH	ethynol	hccoh
118	CH₃CO^-	Acetyl anion	ch3co-
119	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
120	CH₃OOH	Methyl peroxide	ch3ooh
121	H₂OH₂CO	water formaldehyde dimer	h2oh2co
122	CH₃CH₂OH	Ethanol	etoh
123	CH₃OCH₃	Dimethyl ether	meome
124	CH₃OHH₂O	methanol water dimer	ch3ohh2o
125	H₂OCH₃OH	water methanol dimer	h2och3oh
126	FCN	Cyanogen fluoride	fcn
127	ClCN	chlorocyanogen	clcn
128	MgCl₂	Magnesium dichloride	mgcl2
129	CaF₂	Calcium difluoride	caf2
130	INO	Nitrosyl iodide	ino
131	SiCl₂	Dichlorosilylene	sicl2
132	FOO	Dioxygen monofluoride radical	foo
133	ClOO	chloroperoxy radical	cloo
134	ClS₂	Sulfur chloride	cls2
135	NF₂	Difluoroamino radical	nf2
136	F₂O	Difluorine monoxide	f2o
137	Cl₂O	Dichlorine monoxide	cl2o
138	I₃^-	triiodide	i3-
139	BHF₂	Difluoroborane	bhf2
140	BHCl₂	Borane, dichloro-	bhcl2
141	CH₂ClI	chloroiodomethane	ch2cli
142	CH₂BrI	bromoiodomethane	ch2bri
143	CH₂CHF⁺	fluoroethene cation	ch2chf+
144	C₂H₃Cl	Ethene, chloro-	ch2chcl
145	C₂H₃Br	vinyl bromide	c2h3br
146	C₂H₃I	Vinyl iodide	c2h3i
147	C₂H₅F	fluoroethane	c2h5f
148	CH₃CH₂Cl	Ethyl chloride	c2h5cl
149	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
150	XeF₂	Xenon difluoride	xef2
151	C₄H₆	Cyclobutene	c822355
152	C₄H₆	Methylenecyclopropane	c6142730
153	CH₂CCHCH₃	1,2-Butadiene	butad12
154	CH₃CCCH₃	2-Butyne	c503173
155	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
156	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
157	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
158	B(CH₃)₃	trimethylborane	bme3
159	C(CH₃)₃	Tert-butyl radical	tbutyl
160	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
161	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
162	CH₃CH(CH₃)CH₃	Isobutane	isobutane
163	SiH(CH₃)₃	trimethylsilane	trimsi
164	P₄	Phosphorus tetramer	p4
165	C₃H₃N	acrylonitrile	ch2chcn
166	C₃H₇N	Cyclopropylamine	cpram
167	C₃H₇N	Azetidine	azet
168	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
169	N(CH₃)₃	Trimethylamine	trimeam
170	Li₂O₂	dilithium dioxide	li2o2
171	B₂O₂	Diboron dioxide	b2o2
172	NO₃	Nitrogen trioxide	no3
173	TeO₃	Tellurium trioxide	teo3
174	C₂H₂CO	cyclopropenone	c2h2co
175	HCCCHO	2-propynal	hcccho
176	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
177	H₂CS₃	thiocarbonic acid	h2cs3
178	C₂H₃NO	Nitrosoethylene	c2h3no
179	CH₃ONO	Methyl nitrite	ch3ono
180	C₃H₄O	2-Propyn-1-ol	c107197
181	C₃H₄O	Cyclopropanone	cpone
182	C₃H₄O	Methylketene	c6004440
183	NH₂CONH₂⁺	Urea cation	urea+
184	NH₂CSNH₂	Thiourea	thiourea
185	CH₃COOH	Acetic acid	ch3cooh
186	CH₃OCHO	methyl formate	ch3ocho
187	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
188	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
189	HCOOHH₂O	Formic acid water dimer	hcoohh2o
190	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
191	CH₃CONH₂	Acetamide	acetamide
192	C₃H₆O	Propylene oxide	prox
193	CH₃COCH₃	Acetone	acetone
194	C₃H₆S	Thietane	thietane
195	C₃H₆S	Thiirane, methyl-	methiirane
196	C₂H₆O₂	1,2-Ethanediol	ethdiol
197	CH₃SOCH₃	Dimethyl sulfoxide	dmso
198	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
199	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
200	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
201	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
202	C₃H₇SH	1-Propanethiol	prsh
203	CH₃CHSHCH₃	2-Propanethiol	isoprsh
204	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
205	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
206	Na₂F₂	Sodium Fluoride Dimer	na2f2
207	Na₂Cl₂	Disodium dichloride	na2cl2
208	C₂F₂	difluoroacetylene	c2f2
209	C₂Cl₂	dichloroacetylene	c2cl2
210	ClNO₂	Nitryl chloride	clno2
211	N₂F₂	(Z)-Difluorodiazene	n2f2_z
212	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
213	CCl₂O	Phosgene	cl2co
214	AlF₂Cl	Aluminum chloride difluoride	alclf2
215	AlFCl₂	Aluminum dichloride fluoride	alcl2f
216	AlCl₃	Aluminum trichloride	alcl3
217	AlBr₃	Aluminum Bromide	albr3
218	ClO₃	Chlorine trioxide	clo3
219	BrO₃^-	Bromate anion	bro3-
220	CF₃	Trifluoromethyl radical	cf3
221	CCl₃	Trichloromethyl radical	ccl3
222	PF₃	Phosphorus trifluoride	pf3
223	PCl₃	Phosphorus trichloride	pcl3
224	SbF₃	Antimony Trifluoride	sbf3
225	SbCl₃	Antimony Trichloride	sbcl3
226	AsBr₃	Arsenic tribromide	asbr3
227	ClSSCl	Disulfur dichloride	s2cl2
228	IF₃	iodone trifluoride	if3
229	CHCl₃	Chloroform	chcl3
230	SiHCl₃	Trichlorosilane	sihcl3
231	CHF₂I	difluoroiodomethane	chf2i
232	CHFClI	fluorochloroiodomethane	chfcli
233	CHCl₂I	dichloroiodomethane	chcl2i
234	CHI₃	Iodoform	chi3
235	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
236	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
237	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
238	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
239	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
240	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
241	CH₃COF	Acetyl fluoride	ch3cof
242	CH₃COCl	Acetyl Chloride	ch3cocl
243	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
244	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
245	CH₂CFCH₃	2-fluoropropene	2fpro
246	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
247	B₅H₉	pentaborane9	b5h9
248	C₅H₆	1,3-Cyclopentadiene	c542927
249	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
250	C₅H₆	3-Penten-1-yne, (E)-	c2004695
251	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
252	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
253	C₅H₆	Cyclopropylacetylene	c6746947
254	C₅H₇	1,3-pentadienyl radical	pdyl
255	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
256	C₅H₈	1,2-Pentadiene	c591957
257	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
258	C₅H₈	1,3-Pentadiene, (E)-	c2004708
259	C₅H₈	2,3-Pentadiene	c591968
260	C₅H₈	Cyclobutane, methylene-	c1120565
261	C₅H₈	Cyclopentene	c142290
262	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
263	C₅H₁₀	1-Butene, 2-methyl-	c563462
264	C₅H₁₀	2-Butene, 2-methyl-	c513359
265	C₅H₁₀	2-Pentene, (E)-	c646048
266	C₅H₁₀	2-Pentene, (Z)-	c627203
267	C₅H₁₀	Cyclopentane	c287923
268	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
269	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
270	C₅H₁₂	Butane, 2-methyl-	buta2
271	C₅H₁₂	Pentane	pentane
272	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
273	N₂O₃	Dinitrogen trioxide	n2o3
274	C₂H₃N₃	1H-1,2,4-Triazole	c288880
275	C₃H₄N₂	1H-Pyrazole	1hpyraz
276	C₄H₅N	(E)-2-Butenenitrile	c627269
277	C₄H₅N	(Z)-2-Butenenitrile	c1190767
278	C₄H₅N	2H-pyrrole	pyrrole2
279	C₄H₅N	3H-pyrrole	pyrrole3
280	C₄H₅N	Cyclopropanecarbonitrile	c5500210
281	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
282	C₃H₆N₂	3-Aminopropionitrile	c151188
283	C₅H₈	Bicyclo[2.1.0]pentane	c185944
284	C₅H₈	Spiropentane	c157404
285	C₄H₉N	Cyclobutylamine	cbam
286	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
287	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
288	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
289	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
290	CaCO₃	Calcium Carbonate	caco3
291	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
292	H₂SO₄	Sulfuric acid	h2so4
293	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
294	CH₃NO₃	Methyl nitrate	ch3no3
295	C₄H₄O	Furan	furan
296	C₄H₄O⁺	Furan cation	furan+
297	C₄H₄S	Thiophene	furans
298	C₃H₄O₂	β–Propiolactone	beta
299	C₃H₄O₂	2-Propenoic acid	propenoic2
300	CH₂CHCONH₂	Acrylamide	c79061
301	CH₅N₃S	Hydrazinecarbothioamide	c79196
302	C₄H₆O	Cyclobutanone	cbutone
303	C₄H₆O	Furan, 2,3-dihydro-	furan23h
304	CHOCHCHCH₃	2-Butenal	butenal2
305	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
306	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
307	C₂H₆N₂O	Urea, methyl-	c598505
308	C₃H₆O₂	1,3-Dioxolane	dioxolane
309	C₃H₇NO	Propanamide	propanam
310	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
311	C₄H₈O	Furan, tetrahydro-	thf
312	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
313	CH₃COCH₂CH₃	2-Butanone	buta2one
314	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
315	CHOCH₂CH₂CH₃	Butanal	butanal
316	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
317	C₃H₈O₂	Methane, dimethoxy-	c109875
318	C₃H₈O₂	Propylene glycol	c57556
319	C₃H₈S₂	1,3-Propanedithiol	c109808
320	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
321	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
322	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
323	C₄H₁₀O	Ethoxy ethane	etoet
324	C₄H₁₀O	Propane, 2-methoxy-	c598538
325	C₄H₁₀O⁺	1-Butanol cation	butanol1+
326	C₂H₅SC₂H₅	Diethyl sulfide	etset
327	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
328	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
329	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
330	FNO₃	Fluorine nitrate	fno3
331	ClFO₃	Perchloryl fluoride	clfo3
332	SO₂Cl₂	Sulfuryl chloride	so2cl2
333	F₃NO	Nitrogen trifluoride oxide	f3no
334	F₃PO	Phosphoryl fluoride	pf3o
335	Cl₃PO	Phosphoryl chloride	pcl3o
336	CF₄	Carbon tetrafluoride	cf4
337	SiF₄	Silicon tetrafluoride	sif4
338	CFCl₃	Trichloromonofluoromethane	cfcl3
339	CCl₄	Carbon tetrachloride	ccl4
340	CCl₄⁺	Carbon tetrachloride cation	ccl4+
341	SiCl₄	Silane, tetrachloro-	sicl4
342	CFClBrI	fluorochlorobromoiodomethane	cfclbri
343	CF₂I₂	difluorodiiodomethane	cf2i2
344	CCl₂I₂	dichlorodiiodomethane	ccl2i2
345	CBr₃I	tribromoiododmethane	cbr3i
346	CI₄	tetraiodomethane	ci4
347	SiI₄	silicon tetraiodide	sii4
348	CHClCCl₂	Trichloroethylene	chclccl2
349	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
350	HSO₃F	Fluorosulfonic acid	hso3f
351	CHClCCHCl	1,3-dichloroallene	chclcchcl
352	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
353	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
354	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
355	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
356	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
357	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
358	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
359	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
360	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
361	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
362	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
363	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
364	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
365	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
366	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
367	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
368	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
369	C₄H₉F	1-fluorobutane	butaf1
370	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
371	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
372	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
373	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
374	XeF₄	Xenon tetrafluoride	xef4
375	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
376	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
377	C₆H₅	phenyl	phenyl
378	C₆H₆	2,4-Hexadiyne	hexadiyne
379	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
380	C₆H₆	Benzene	benzene
381	C₆H₆⁺	Benzene cation	c6h6+
382	C₆H₈	(E)-hexa-1,3,5-triene	c821078
383	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
384	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
385	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
386	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
387	C₆H₈	3-Methylenecyclopentene	c930267
388	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
389	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
390	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
391	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
392	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
393	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
394	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
395	C₆H₁₀	1-Hexyne	hexyne1
396	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
397	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
398	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
399	C₆H₁₀	2-Hexyne	c764352
400	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
401	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
402	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
403	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
404	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
405	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
406	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
407	C₆H₁₂	3-methylenepentane	c760214
408	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
409	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
410	C₆H₁₂	Cyclopentane, methyl-	c96377
411	C₆H₁₂	Ethylcyclobutane	c4806615
412	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
413	C₆H₁₄	Hexane	hexane
414	C₆H₁₄	Pentane, 2-methyl-	penta2
415	C₆H₁₄	Pentane, 3-methyl-	penta3
416	C₄N₂	2-Butynedinitrile	c4n2
417	C₃H₃N₃	1,3,5-Triazine	triazine135
418	CH₃N₅	5-Aminotetrazole	c4418615
419	C₄H₄N₂	1,3-Diazine	diazine13
420	C₄H₄N₂	Pyridazine	pyridazine
421	C₄H₄N₂	Succinonitrile	c110612
422	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
423	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
424	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
425	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
426	C₅H₅N	E-2,4-pentadienenitrile	bdcn
427	C₅H₅N	Pyridine	pyridine
428	C₆H₆	Fulvene	fulvene
429	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
430	C₅H₇N	(E)-2-Pentenenitrile	c26294984
431	C₅H₇N	(E)-3-Pentenenitrile	c16529661
432	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
433	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
434	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
435	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
436	C₅H₉N	Pentanenitrile	c110598
437	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
438	C₅H₁₁N	Cyclopentanamine	cypentam
439	C₄H₁₂N₂	1,2-Butanediamine	c4426486
440	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
441	Li₂CO₃	Lithium Carbonate	li2co3
442	C₂O₄^--	oxalate anion	c2o4
443	N₂O₄	Dinitrogen tetroxide	n2o4
444	C₄H₄O₂	2(5H)-Furanone	furanone
445	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
446	C₂H₄N₂O₂	Oxalamide	oxalamide
447	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
448	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
449	C₂H₄O₄	Formic acid dimer	fadimer
450	C₄H₅NO	3-Methylisoxazole	isox3m
451	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
452	C₄H₅NS	4-Methylthiazole	c693958
453	C₅H₆S	Thiophene, 2-methyl-	c554143
454	C₅H₆S	Thiophene, 3-methyl-	c616444
455	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
456	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
457	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
458	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
459	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
460	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
461	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
462	C₄H₆OS	Vinyl sulfoxide	c1115157
463	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
464	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
465	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
466	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
467	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
468	C₄H₇NO	2-Pyrrolidinone	c616455
469	C₄H₇NO	Methacrylamide	c79390
470	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
471	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
472	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
473	NH₂COOC₂H₅	Urethane	urethane
474	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
475	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
476	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
477	NH₂CONHC₂H₅	Urea, ethyl-	c625525
478	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
479	C₄H₈O₂	1,4-Dioxane	dioxan14
480	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
481	C₄H₈OS	s-Ethyl thioacetate	c625605
482	C₃H₈O₃	1,2,3-Propanetriol	glycerin
483	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
484	C₄H₉NO	Butanamide	c541355
485	C₄H₉NO	Propanamide, 2-methyl-	c563837
486	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
487	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
488	C₅H₁₀O	2-Pentanone	mpk
489	C₅H₁₀O	Cyclopentanol	c96413
490	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
491	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
492	C₅H₁₀S	Cyclopentanethiol	c1679078
493	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
494	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
495	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
496	C₄H₁₀O₂	1,3-Butanediol	budiol13
497	C₄H₁₀O₂	1,4-Butanediol	budiol14
498	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
499	C₄H₁₀OS	Diethyl sulfoxide	c70291
500	C₄H₁₀S₂	1,4-Butanedithiol	budisl14

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

HeH

Helium hydride

heh

Calcium atom

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

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Iron atom

Xenon atom

NeH

neon hydrogen

neh

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

Al₂

Aluminum diatomic

al2

Si₂

Silicon diatomic

si2

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

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

CaOH

Calcium monohydroxide

caoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

CH₃SeH

Methane selenol

ch3seh

H₂ONH₃

Water Ammonia Dimer

h2onh3

NaBr

Sodium Bromide

nabr

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

CaF

Calcium monofluoride

caf

MgCl

magnesium monochloride

mgcl

CaCl

calcium monochloride

cacl

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

ClF^-

clorine monofluoride anion

clf-

DOCl

Hypochlorous acid-d

docl

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

CH₃Cl⁺

Methyl chloride cation

ch3cl+

SiH₃I

Silyl Iodide

sih3i

100

C₃H₃

Propargyl radical

propargyl

101

C₃H₃^-

Propargyl anion

c3h3-

102

CuCN

Copper cyanide

cucn

103

HCNN

diazomethyl radical

hcnn

104

CH₂NN

diazomethane

ch2nn

105

C₂H₅N

Aziridine

c2h5n

106

NH₂BHNH₂

diaminoborane

nh2bhnh2

107

CH₃NHCH₃

Dimethylamine

ch3nhch3

108

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

109

BO₂

Boron dioxide

bo2

110

SiO₂

silicon dioxide

sio2

111

SCTe

Carbon sulfide Telluride

scte

112

TeO₂

Tellurium Dioxide

teo2

113

CS₂H⁺

Carbon disulfide, protonated

cs2h+

114

HNCO

Isocyanic acid

hnco

115

HNNO

nitrosoazane

hnno

116

HNO₂

Nitrous acid

hno2

117

HCCOH

ethynol

hccoh

118

CH₃CO^-

Acetyl anion

ch3co-

119

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

120

CH₃OOH

Methyl peroxide

ch3ooh

121

H₂OH₂CO

water formaldehyde dimer

h2oh2co

122

CH₃CH₂OH

Ethanol

etoh

123

CH₃OCH₃

Dimethyl ether

meome

124

CH₃OHH₂O

methanol water dimer

ch3ohh2o

125

H₂OCH₃OH

water methanol dimer

h2och3oh

126

FCN

Cyanogen fluoride

fcn

127

ClCN

chlorocyanogen

clcn

128

MgCl₂

Magnesium dichloride

mgcl2

129

CaF₂

Calcium difluoride

caf2

130

INO

Nitrosyl iodide

ino

131

SiCl₂

Dichlorosilylene

sicl2

132

FOO

Dioxygen monofluoride radical

foo

133

ClOO

chloroperoxy radical

cloo

134

ClS₂

Sulfur chloride

cls2

135

NF₂

Difluoroamino radical

nf2

136

F₂O

Difluorine monoxide

f2o

137

Cl₂O

Dichlorine monoxide

cl2o

138

I₃^-

triiodide

i3-

139

BHF₂

Difluoroborane

bhf2

140

BHCl₂

Borane, dichloro-

bhcl2

141

CH₂ClI

chloroiodomethane

ch2cli

142

CH₂BrI

bromoiodomethane

ch2bri

143

CH₂CHF⁺

fluoroethene cation

ch2chf+

144

C₂H₃Cl

Ethene, chloro-

ch2chcl

145

C₂H₃Br

vinyl bromide

c2h3br

146

C₂H₃I

Vinyl iodide

c2h3i

147

C₂H₅F

fluoroethane

c2h5f

148

CH₃CH₂Cl

Ethyl chloride

c2h5cl

149

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

150

XeF₂

Xenon difluoride

xef2

151

C₄H₆

Cyclobutene

c822355

152

C₄H₆

Methylenecyclopropane

c6142730

153

CH₂CCHCH₃

1,2-Butadiene

butad12

154

CH₃CCCH₃

2-Butyne

c503173

155

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

156

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

157

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

158

B(CH₃)₃

trimethylborane

bme3

159

C(CH₃)₃

Tert-butyl radical

tbutyl

160

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

161

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

162

CH₃CH(CH₃)CH₃

Isobutane

isobutane

163

SiH(CH₃)₃

trimethylsilane

trimsi

164

P₄

Phosphorus tetramer

165

C₃H₃N

acrylonitrile

ch2chcn

166

C₃H₇N

Cyclopropylamine

cpram

167

C₃H₇N

Azetidine

azet

168

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

169

N(CH₃)₃

Trimethylamine

trimeam

170

Li₂O₂

dilithium dioxide

li2o2

171

B₂O₂

Diboron dioxide

b2o2

172

NO₃

Nitrogen trioxide

no3

173

TeO₃

Tellurium trioxide

teo3

174

C₂H₂CO

cyclopropenone

c2h2co

175

HCCCHO

2-propynal

hcccho

176

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

177

H₂CS₃

thiocarbonic acid

h2cs3

178

C₂H₃NO

Nitrosoethylene

c2h3no

179

CH₃ONO

Methyl nitrite

ch3ono

180

C₃H₄O

2-Propyn-1-ol

c107197

181

C₃H₄O

Cyclopropanone

cpone

182

C₃H₄O

Methylketene

c6004440

183

NH₂CONH₂⁺

Urea cation

urea+

184

NH₂CSNH₂

Thiourea

thiourea

185

CH₃COOH

Acetic acid

ch3cooh

186

CH₃OCHO

methyl formate

ch3ocho

187

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

188

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

189

HCOOHH₂O

Formic acid water dimer

hcoohh2o

190

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

191

CH₃CONH₂

Acetamide

acetamide

192

C₃H₆O

Propylene oxide

prox

193

CH₃COCH₃

Acetone

acetone

194

C₃H₆S

Thietane

thietane

195

C₃H₆S

Thiirane, methyl-

methiirane

196

C₂H₆O₂

1,2-Ethanediol

ethdiol

197

CH₃SOCH₃

Dimethyl sulfoxide

dmso

198

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

199

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

200

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

201

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

202

C₃H₇SH

1-Propanethiol

prsh

203

CH₃CHSHCH₃

2-Propanethiol

isoprsh

204

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

205

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

206

Na₂F₂

Sodium Fluoride Dimer

na2f2

207

Na₂Cl₂

Disodium dichloride

na2cl2

208

C₂F₂

difluoroacetylene

c2f2

209

C₂Cl₂

dichloroacetylene

c2cl2

210

ClNO₂

Nitryl chloride

clno2

211

N₂F₂

(Z)-Difluorodiazene

n2f2_z

212

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

213

CCl₂O

Phosgene

cl2co

214

AlF₂Cl

Aluminum chloride difluoride

alclf2

215

AlFCl₂

Aluminum dichloride fluoride

alcl2f

216

AlCl₃

Aluminum trichloride

alcl3

217

AlBr₃

Aluminum Bromide

albr3

218

ClO₃

Chlorine trioxide

clo3

219

BrO₃^-

Bromate anion

bro3-

220

CF₃

Trifluoromethyl radical

cf3

221

CCl₃

Trichloromethyl radical

ccl3

222

PF₃

Phosphorus trifluoride

pf3

223

PCl₃

Phosphorus trichloride

pcl3

224

SbF₃

Antimony Trifluoride

sbf3

225

SbCl₃

Antimony Trichloride

sbcl3

226

AsBr₃

Arsenic tribromide

asbr3

227

ClSSCl

Disulfur dichloride

s2cl2

228

IF₃

iodone trifluoride

if3

229

CHCl₃

Chloroform

chcl3

230

SiHCl₃

Trichlorosilane

sihcl3

231

CHF₂I

difluoroiodomethane

chf2i

232

CHFClI

fluorochloroiodomethane

chfcli

233

CHCl₂I

dichloroiodomethane

chcl2i

234

CHI₃

Iodoform

chi3

235

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

236

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

237

CHClCHCl

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

chclchcle

238

CHClCHCl

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

chclchclz

239

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

240

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

241

CH₃COF

Acetyl fluoride

ch3cof

242

CH₃COCl

Acetyl Chloride

ch3cocl

243

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

244

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

245

CH₂CFCH₃

2-fluoropropene

2fpro

246

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

247

B₅H₉

pentaborane9

b5h9

248

C₅H₆

1,3-Cyclopentadiene

c542927

249

C₅H₆

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

c78808

250

C₅H₆

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

c2004695

251

C₅H₆

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

c1574409

252

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

253

C₅H₆

Cyclopropylacetylene

c6746947

254

C₅H₇

1,3-pentadienyl radical

pdyl

255

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

256

C₅H₈

1,2-Pentadiene

c591957

257

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

258

C₅H₈

1,3-Pentadiene, (E)-

c2004708

259

C₅H₈

2,3-Pentadiene

c591968

260

C₅H₈

Cyclobutane, methylene-

c1120565

261

C₅H₈

Cyclopentene

c142290

262

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

263

C₅H₁₀

1-Butene, 2-methyl-

c563462

264

C₅H₁₀

2-Butene, 2-methyl-

c513359

265

C₅H₁₀

2-Pentene, (E)-

c646048

266

C₅H₁₀

2-Pentene, (Z)-

c627203

267

C₅H₁₀

Cyclopentane

c287923

268

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

269

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

270

C₅H₁₂

Butane, 2-methyl-

buta2

271

C₅H₁₂

Pentane

pentane

272

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

273

N₂O₃

Dinitrogen trioxide

n2o3

274

C₂H₃N₃

1H-1,2,4-Triazole

c288880

275

C₃H₄N₂

1H-Pyrazole

1hpyraz

276

C₄H₅N

(E)-2-Butenenitrile

c627269

277

C₄H₅N

(Z)-2-Butenenitrile

c1190767

278

C₄H₅N

2H-pyrrole

pyrrole2

279

C₄H₅N

3H-pyrrole

pyrrole3

280

C₄H₅N

Cyclopropanecarbonitrile

c5500210

281

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

282

C₃H₆N₂

3-Aminopropionitrile

c151188

283

C₅H₈

Bicyclo[2.1.0]pentane

c185944

284

C₅H₈

Spiropentane

c157404

285

C₄H₉N

Cyclobutylamine

cbam

286

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

287

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

288

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

289

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

290

CaCO₃

Calcium Carbonate

caco3

291

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

292

H₂SO₄

Sulfuric acid

h2so4

293

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

294

CH₃NO₃

Methyl nitrate

ch3no3

295

C₄H₄O

Furan

furan

296

C₄H₄O⁺

Furan cation

furan+

297

C₄H₄S

Thiophene

furans

298

C₃H₄O₂

β–Propiolactone

beta

299

C₃H₄O₂

2-Propenoic acid

propenoic2

300

CH₂CHCONH₂

Acrylamide

c79061

301

CH₅N₃S

Hydrazinecarbothioamide

c79196

302

C₄H₆O

Cyclobutanone

cbutone

303

C₄H₆O

Furan, 2,3-dihydro-

furan23h

304

CHOCHCHCH₃

2-Butenal

butenal2

305

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

306

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

307

C₂H₆N₂O

Urea, methyl-

c598505

308

C₃H₆O₂

1,3-Dioxolane

dioxolane

309

C₃H₇NO

Propanamide

propanam

310

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

311

C₄H₈O

Furan, tetrahydro-

thf

312

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

313

CH₃COCH₂CH₃

2-Butanone

buta2one

314

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

315

CHOCH₂CH₂CH₃

Butanal

butanal

316

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

317

C₃H₈O₂

Methane, dimethoxy-

c109875

318

C₃H₈O₂

Propylene glycol

c57556

319

C₃H₈S₂

1,3-Propanedithiol

c109808

320

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

321

C₄H₁₀O

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

butanol2

322

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

323

C₄H₁₀O

Ethoxy ethane

etoet

324

C₄H₁₀O

Propane, 2-methoxy-

c598538

325

C₄H₁₀O⁺

1-Butanol cation

butanol1+

326

C₂H₅SC₂H₅

Diethyl sulfide

etset

327

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

328

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

329

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

330

FNO₃

Fluorine nitrate

fno3

331

ClFO₃

Perchloryl fluoride

clfo3

332

SO₂Cl₂

Sulfuryl chloride

so2cl2

333

F₃NO

Nitrogen trifluoride oxide

f3no

334

F₃PO

Phosphoryl fluoride

pf3o

335

Cl₃PO

Phosphoryl chloride

pcl3o

336

CF₄

Carbon tetrafluoride

cf4

337

SiF₄

Silicon tetrafluoride

sif4

338

CFCl₃

Trichloromonofluoromethane

cfcl3

339

CCl₄

Carbon tetrachloride

ccl4

340

CCl₄⁺

Carbon tetrachloride cation

ccl4+

341

SiCl₄

Silane, tetrachloro-

sicl4

342

CFClBrI

fluorochlorobromoiodomethane

cfclbri

343

CF₂I₂

difluorodiiodomethane

cf2i2

344

CCl₂I₂

dichlorodiiodomethane

ccl2i2

345

CBr₃I

tribromoiododmethane

cbr3i

346

CI₄

tetraiodomethane

ci4

347

SiI₄

silicon tetraiodide

sii4

348

CHClCCl₂

Trichloroethylene

chclccl2

349

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

350

HSO₃F

Fluorosulfonic acid

hso3f

351

CHClCCHCl

1,3-dichloroallene

chclcchcl

352

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

353

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

354

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

355

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

356

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

357

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

358

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

359

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

360

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

361

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

362

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

363

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

364

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

365

CH₃CClCHCH₃

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

bute2cl2e

366

CH₃CClCHCH₃

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

bute2cl2z

367

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

368

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

369

C₄H₉F

1-fluorobutane

butaf1

370

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

371

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

372

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

373

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

374

XeF₄

Xenon tetrafluoride

xef4

375

C₆H₄

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

c6h4e

376

C₆H₄

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

c6h4z

377

C₆H₅

phenyl

378

C₆H₆

2,4-Hexadiyne

hexadiyne

379

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

380

C₆H₆

Benzene

benzene

381

C₆H₆⁺

Benzene cation

c6h6+

382

C₆H₈

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

c821078

383

C₆H₈

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

hexatri135

384

C₆H₈

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

hetr234c

385

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

386

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

387

C₆H₈

3-Methylenecyclopentene

c930267

388

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

389

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

390

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

391

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

392

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

393

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

394

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

395

C₆H₁₀

1-Hexyne

hexyne1

396

C₆H₁₀

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

hexdi24ee

397

C₆H₁₀

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

hexdi24ez

398

C₆H₁₀

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

hexdi24zz

399

C₆H₁₀

2-Hexyne

c764352

400

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

401

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

402

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

403

C₆H₁₂

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

dmcb12t

404

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

405

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

406

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

407

C₆H₁₂

3-methylenepentane

c760214

408

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

409

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

410

C₆H₁₂

Cyclopentane, methyl-

c96377

411

C₆H₁₂

Ethylcyclobutane

c4806615

412

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

413

C₆H₁₄

Hexane

hexane

414

C₆H₁₄

Pentane, 2-methyl-

penta2

415

C₆H₁₄

Pentane, 3-methyl-

penta3

416

C₄N₂

2-Butynedinitrile

c4n2

417

C₃H₃N₃

1,3,5-Triazine

triazine135

418

CH₃N₅

5-Aminotetrazole

c4418615

419

C₄H₄N₂

1,3-Diazine

diazine13

420

C₄H₄N₂

Pyridazine

pyridazine

421

C₄H₄N₂

Succinonitrile

c110612

422

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

423

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

424

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

425

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

426

C₅H₅N

E-2,4-pentadienenitrile

bdcn

427

C₅H₅N

Pyridine

pyridine

428

C₆H₆

Fulvene

fulvene

429

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

430

C₅H₇N

(E)-2-Pentenenitrile

c26294984

431

C₅H₇N

(E)-3-Pentenenitrile

c16529661

432

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

433

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

434

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

435

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

436

C₅H₉N

Pentanenitrile

c110598

437

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

438

C₅H₁₁N

Cyclopentanamine

cypentam

439

C₄H₁₂N₂

1,2-Butanediamine

c4426486

440

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

441

Li₂CO₃

Lithium Carbonate

li2co3

442

C₂O₄^--

oxalate anion

c2o4

443

N₂O₄

Dinitrogen tetroxide

n2o4

444

C₄H₄O₂

2(5H)-Furanone

furanone

445

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

446

C₂H₄N₂O₂

Oxalamide

oxalamide

447

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

448

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

449

C₂H₄O₄

Formic acid dimer

fadimer

450

C₄H₅NO

3-Methylisoxazole

isox3m

451

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

452

C₄H₅NS

4-Methylthiazole

c693958

453

C₅H₆S

Thiophene, 2-methyl-

c554143

454

C₅H₆S

Thiophene, 3-methyl-

c616444

455

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

456

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

457

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

458

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

459

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

460

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

461

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

462

C₄H₆OS

Vinyl sulfoxide

c1115157

463

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

464

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

465

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

466

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

467

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

468

C₄H₇NO

2-Pyrrolidinone

c616455

469

C₄H₇NO

Methacrylamide

c79390

470

C₄H₇NO

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

c1120645

471

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

472

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

473

NH₂COOC₂H₅

Urethane

urethane

474

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

475

C₅H₈O

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

c1487156

476

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

477

NH₂CONHC₂H₅

Urea, ethyl-

c625525

478

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

479

C₄H₈O₂

1,4-Dioxane

dioxan14

480

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

481

C₄H₈OS

s-Ethyl thioacetate

c625605

482

C₃H₈O₃

1,2,3-Propanetriol

glycerin

483

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

484

C₄H₉NO

Butanamide

c541355

485

C₄H₉NO

Propanamide, 2-methyl-

c563837

486

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

487

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

488

C₅H₁₀O

2-Pentanone

mpk

489

C₅H₁₀O

Cyclopentanol

c96413

490

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

491

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

492

C₅H₁₀S

Cyclopentanethiol

c1679078

493

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

494

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

495

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

496

C₄H₁₀O₂

1,3-Butanediol

budiol13

497

C₄H₁₀O₂

1,4-Butanediol

budiol14

498

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

499

C₄H₁₀OS

Diethyl sulfoxide

c70291

500

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

501

C₄H₁₁NO

Diethylhydroxylamine

c3710847

502

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

503

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

504

C₅H₁₂O

1-Pentanol

pentanol1

505

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

506

C₅H₁₂O

2-Pentanol

peol2

507

C₅H₁₂O

Butane, 1-methoxy-

meobu

508

C₅H₁₂O

Propane, 1-ethoxy-

proet

509

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

510

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

511

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

512

C₅H₁₂S

1-Pentanethiol

c110667

513

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

514

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

515

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

516

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

517

C₅H₁₂S

Ethyl propyl sulfide

c4110503

518

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

519

C₅H₁₂S

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

c6163640

520

CF₃CN

Acetonitrile, trifluoro-

cf3cn

521

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

522

B₂F₄

Diboron tetrafluoride

b2f4

523

C₂F₄

Tetrafluoroethylene

c2f4

524

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

525

C₂FCl₃

fluorotrichloroethene

c2fcl3

526

C₂Cl₄

Tetrachloroethylene

c2cl4

527

PF₅

Phosphorus pentafluoride

pf5

528

PCl₅

Phosphorus pentachloride

pcl5

529

SbCl₅

Antimony pentachloride

sbcl5

530

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

531

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

532

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

533

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

534

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

535

C₄H₈Cl₂

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

c2211678

536

C₄H₈Cl₂

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

c4028562

537

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

538

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

539

C₆H₅CH₂

benzyl radical

benzyl

540

C₆H₅CH₃

toluene

541

C₇H₈

cycloheptatriene

cht

542

C₇H₈

Quadricyclane

qucy

543

C₇H₁₂

Norbornane

nor

544

C₇H₁₆

3-methylhexane

hex3m

545

C₇H₁₆

heptane

546

C₆H₇N

2-Methylpyridine

547

C₆H₅NH₂

aniline

548

N₂O₅

Dinitrogen pentoxide

n2o5

549

C₄H₂O₃

Maleic Anhydride

malan

550

C₆H₅O

phenoxy radical

phenoxy

551

C₅H₅NO

2(1H)-Pyridinone

c72762006

552

C₅H₅NO

2(3H)-Pyridinone

c9000048

553

C₅H₅NO

2(5H)-Pyridinone

c9000037

554

C₅H₅NO

2-Pyridinol

c109104

555

C₅H₅NO

3(2H)-Pyridinone

c9000004

556

C₅H₅NO

3(4H)-Pyridinone

c9000026

557

C₅H₅NO

3(6H)-Pyridinone

c9000015

558

C₅H₅NO

3-Pyridinol

c109002

559

C₅H₅NO

4(1H)-Pryidinone

c9000060

560

C₅H₅NO

4(3H)-Pryidinone

c9000059

561

C₅H₅NO

4-Pyridinol

c626642

562

C₆H₅OH

phenol

563

C₆H₆O

2,4-Cyclohexadienone

c24599573

564

C₆H₅SH

Benzenethiol

phsh

565

C₄H₈O₂S

Sulfolane

sulfolane

566

CH(C₂H₃)₃

trivinyl methane

tvm

567

C₆H₁₂O

hexanal

c6h12o

568

CF₃COCl

trifluoroacetyl chloride

cf3cocl

569

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

570

CF₃CHCl₂

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

cf3chcl2

571

CHCl₂CClF₂

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

chcl2cclf2

572

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

573

C₆H₅Br

bromobenzene

bzbr

574

C₆H₅CCH

phenylacetylene

phac

575

C₆H₅CHCH₂

Styrene

styrene

576

C₈H₈

cubane

577

C₈H₈

cyclooctatetraene

cot

578

C₆H₅CH₂CH₃

Ethylbenzene

etbz

579

CH₃C₆H₄CH₃

meta-xylene

mxylene

580

CH₃C₆H₄CH₃

paraxylene

pxylene

581

C₈H₁₆

cyclooctane

cyclooct

582

C₈H₁₈

Octane

c8h18

583

C₆H₅CN

phenyl cyanide

phcn

584

C₄O₄^--

squarate dianion

c4o4--

585

S₈

Octasulfur

586

C₄H₄N₂O₂

Uracil

uracil

587

C₆H₅OCH₃

Anisole

anisole

588

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

589

CF₂ClCFCl₂

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

cf2clcfcl2

590

CF₃CCl₃

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

cf3ccl3

591

C₂F₆

hexafluoroethane

c2f6

592

IF₇

Iodine heptafluoride

if7

593

C₆H₄F₂

metadifluorobenzene

mdfb

594

C₉H₁₂

n-propyl benzene

prbz

595

C₈H₇N

Indole

indole

596

C₆H₅NO₂

Nitrobenzene

c6h5no2

597

C₁₀H₁₆

adamantane

598

C₃F₈

perfluoropropane

c3f8

599

Fe(CO)₅

Iron pentacarbonyl

ipc

600

Fe(C₅H₅)₂

ferrocene

fecp2

601

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

602

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

603

C₁₂H₈

Acenaphthylene

acenaph

604

C₁₂H₁₀

biphenyl

605

C₆H₁₂O₆

Inositol

inositol

606

C₆F₆

hexafluorobenzene

c6f6

607

C₁₃H₁₀

Fluorene

fluorene

608

C₁₄H₁₀

Anthracene

anth

609

C₁₄H₁₀

Phenanthrene

phenanthrene

610

C₁₈H₁₂

Tetracene

tetracene

611

C₆₀

Buckminsterfullerene

c60

	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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