CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	Be	Beryllium atom	¹S	K_h
38	Be^-	Beryllium atom anion	²P	K_h
39	Be⁺	Beryllium atom cation	²S	K_h
40	Mg	Magnesium atom	¹S	K_h
41	Mg^-	Magnesium atom anion	²P	K_h
42	Mg⁺	Magnesium atom cation	²S	K_h
43	Ca	Calcium atom	¹S	K_h
44	Ca^-	Calcium atom anion	²D	K_h
45	Ca⁺	Calcium atom cation	²S	K_h
46	Zn	Zinc atom	¹S	K_h
47	BeH	beryllium monohydride	²Σ	C_∞v
48	BeH^-	berylium monohydride anion	¹Σ	C_∞v
49	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
50	MgH	magnesium monohydride	²Σ	C_∞v
51	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
52	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
53	CaH	Calcium monohydride	²Σ	C_∞v
54	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
55	TiH	Titanium monohydride	⁴Φ	C_∞v
56	ZnH	Zinc monohydride	²Σ	C_∞v
57	ZnH⁺	Zinc, protonated
58	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
59	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
60	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
61	BeH₂⁺	Beryllium dihydride cation
62	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
63	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
64	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
65	B	Boron atom	²P	K_h
66	B	Boron atom	⁴P	K_h
67	B^-	Boron atom anion	³P	K_h
68	B⁺	Boron atom cation	¹S	K_h
69	Al	Aluminum atom	²P	K_h
70	Al^-	Aluminum atom anion	³P	K_h
71	Al⁺	Aluminum atom cation	¹S	K_h
72	Sc	Scandium atom	²D	K_h
73	Sc⁺	Scandium cation	³D	K_h
74	Ga	Gallium atom	²P
75	Ga^-	Gallium atom anion	³P	O_h
76	Ga⁺	Gallium atom cation	¹S
77	BH	Boron monohydride	¹Σ	C_∞v
78	BH	Boron monohydride	³Π	C_∞v
79	BH^-	boron monohydride anion	²Π	C_∞v
80	BH^-	boron monohydride anion	⁴Σ	C_∞v
81	BH⁺	boron monohydride cation	²Σ	C_∞v
82	AlH	aluminum monohydride	¹Σ	C_∞v
83	AlH^-	aluminum monohydride anion	²Π	C_∞v
84	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
85	ScH	Scandium monohydride	¹Σ	C_∞v
86	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
87	GaH	Gallium monohydride	¹Σ	C_∞v
88	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
89	BH₂	boron dihydride	²A₁	C_2v
90	BH₂^-	boron dihydride anion	³B₁	C_2v
91	BH₂^-	boron dihydride anion	¹A₁	C_2v
92	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
93	AlH₂	aluminum dihydride	²A₁	C_2v
94	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
95	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
96	BH₃	boron trihydride	¹A₁^'	D_3h
97	BH₃^-	boron trihydride anion	²A₂^"	D_3h
98	BH₃⁺	boron trihydride cation	²E^'	D_3h
99	BH₃⁺	boron trihydride cation	²B₂	C_2v
100	BH₃⁺	boron trihydride cation		C_2v
101	AlH₃	aluminum trihydride	¹A₁^'	D_3h
102	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
103	AlH₃^-	aluminum trihydride anion		C_3v
104	AlH₃⁺	aluminum trihydride cation	²E	D_3h
105	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
106	ScH₃	Scandium trihydride	¹A₁^'	D_3h
107	ScH₃	Scandium trihydride	¹A₁	C_3v
108	GaH₃	Gallium trihydride	¹A₁^'	D_3h
109	BH₄	borohydride	²B₂	C_2v
110	BH₄^-	borohydride anion	¹A₁	T_d
111	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
112	C	Carbon atom	³P₀	K_h
113	C	Carbon atom	³P₁	K_h
114	C^-	Carbon atom anion	⁴S	K_h
115	C^-	Carbon atom anion	²D	K_h
116	C⁺	Carbon atom cation	²P	K_h
117	Si	Silicon atom	³P	K_h
118	Si	Silicon atom	¹S	K_h
119	Si^-	Silicon atom anion	⁴S	K_h
120	Si⁺	Silicon atom cation	²P	K_h
121	Ti	Titanium atom	³F	K_h
122	Ge	Germanium atom	³P	K_h
123	Ge^-	Germanium anion	⁴S	K_h
124	Ge⁺	Germanium cation	²P	K_h
125	CH	Methylidyne	²Π_1/2	C_∞v
126	CH	Methylidyne	⁴Σ^-	C_∞v
127	CH^-	methylidyne anion	³Σ	C_∞v
128	CH⁺	Methylidyne cation	¹Σ	C_∞v
129	SiH	Silylidyne	²Π	C_∞v
130	SiH^-	silicon monohydride anion	³Σ	C_∞v
131	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
132	GeH	germylidene	²Π	C_∞v
133	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
134	CH₂	Methylene	³B₁	C_2v
135	CH₂	Methylene	³Σ_G	D_∞h
136	CH₂	Methylene	¹A₁	C_2v
137	CH₂^-	methylene anion	²B₁	C_2v
138	CH₂⁺	methylene cation	²A₁	C_2v
139	CH₂⁺	methylene cation	²Π	D_∞h
140	SiH₂	silicon dihydride	¹A₁	C_2v
141	SiH₂	silicon dihydride	³B₁	C_2v
142	SiH₂^-	silicon dihydride anion	²B₁	C_2v
143	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
144	GeH₂	germylene	¹A₁	C_2v
145	GeH₂^-	germylene anion	²B₁	C_2v
146	CH₃	Methyl radical	²A₁	D_3h
147	CH₃^-	methyl anion	¹A₁	C_3v
148	CH₃⁺	methyl cation	¹A₁^'	D_3h
149	SiH₃	Silyl radical	²A₁	C_3v
150	SiH₃^-	Silyl anion	¹A₁	C_3v
151	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
152	GeH₃	Germyl radical	²A₁	C_3v
153	GeH₃⁺	germyl cation	¹A₁^'	D_3h
154	CD₄	methane-d4	¹A₁	T_d
155	CH₂D₂	methane-d2	¹A₁	C_2v
156	CH₃D	methane-d	¹A₁	C_3v
157	CH₄	Methane	¹A₁	T_d
158	CH₄^-	Methane anion	²A₁	T_d
159	CH₄^-	Methane anion	²A₁	C_3v
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N^-	Nitrogen atom anion	³S	K_h
170	N⁺	Nitrogen atom cation	³P	K_h
171	P	Phosphorus atom	⁴S	K_h
172	P^-	Phosphorus atom anion	³P	K_h
173	P⁺	Phosphorus atom cation	³P	K_h
174	V	Vanadium atom	⁴F	K_h
175	V⁺	Vanadium atom cation	⁵D	K_h
176	As	Arsenic atomic	⁴S	K_h
177	As^-	Arsenic anion	³P	K_h
178	As⁺	Arsenic cation	³P	K_h
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	AsH₄⁺	Arsonium
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	DO	Hydroxyl-d	²Π	C_∞v
224	OH	Hydroxyl radical	²Π	C_∞v
225	OH^-	hydroxide anion	¹Σ	C_∞v
226	OH⁺	hydoxyl cation	³Σ	C_∞v
227	OH⁺	hydoxyl cation	¹Σ	C_∞v
228	DS	Mercapto-d	²Π	C_∞v
229	HS	Mercapto radical	²Π	C_∞v
230	HS^-	mercapto anion	¹Σ	C_∞v
231	HS⁺	sulfur monohydride cation	³Σ	C_∞v
232	CrH	Chromium hydride	⁶Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	D₂O	Deuterium oxide	¹A₁	C_2v
239	H₂O	Water	¹A₁	C_2v
240	H₂O^-	water anion	²A₁	C_2v
241	H₂O^-	water anion	²A^'	C_s
242	H₂O⁺	water cation	²B₁	C_2v
243	HDO	Water-d1	¹A₁	C_2v
244	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
245	H₂S	Hydrogen sulfide	¹A₁	C_2v
246	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
247	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
248	H₂Se	Hydrogen selenide	¹A₁	C_2v
249	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
250	H₃O⁺	hydronium cation	¹A₁	C_3v
251	H₃S⁺	Sulfonium cation	¹A₁	C_3v
252	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
253	F	Fluorine atom	²P	K_h
254	F^-	Fluorine atom anion	¹S	K_h
255	F⁺	Fluorine atom cation	³S	K_h
256	F⁺	Fluorine atom cation	¹D	K_h
257	Cl	Chlorine atom	²P	K_h
258	Cl^-	Chlorine atom anion	¹S	K_h
259	Cl⁺	Chlorine atom cation	³P	K_h
260	Cl⁺	Chlorine atom cation	¹D	K_h
261	Br	Bromine atom	²P	K_h
262	Br^-	Bromine atom anion	¹S	K_h
263	Br⁺	Bromine atom cation	³P	K_h
264	DF	Hydrofluoric acid-d	¹Σ	C_∞v
265	HF	Hydrogen fluoride	¹Σ	C_∞v
266	HF^-	hydrogen fluoride anion	²Σ	C_∞v
267	HF⁺	hydrogen fluoride cation	²Π	C_∞v
268	DCl	Hydrochloric acid-d	¹Σ	C_∞v
269	HCl	Hydrogen chloride	¹Σ	C_∞v
270	HCl^-	hydrogen chloride anion	²Σ	C_∞v
271	HCl⁺	hydrogen chloride cation	²Π	C_∞v
272	HBr	hydrogen bromide	¹Σ	C_∞v
273	HBr^-	hydrogen bromide anion	²Σ	C_∞v
274	HBr⁺	hydrogen bromide cation	²Π	C_∞v
275	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
276	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
277	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
278	Ne	Neon atom	¹S	K_h
279	Ne	Neon atom
280	Ne^-	Neon atom anion	²S	K_h
281	Ne⁺	Neon atom cation	²P	K_h
282	Ar	Argon atom	¹S	K_h
283	Ar^-	Argon atom anion	²S	K_h
284	Ar⁺	Argon atom cation	²P	K_h
285	Kr	Krypton atom	¹S	K_h
286	Kr⁺	Krypton cation	²P	K_h
287	HeLi⁺	Helium Lithium cation
288	NeH	neon hydrogen	²Σ	C_∞v
289	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
290	ArH⁺	Argon hydride cation	¹Σ	C_∞v
291	KrH⁺	Protonated Krypton	¹Σ	C_∞v
292	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
293	Li₂	Lithium diatomic	¹Σ_g	D_∞v
294	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
295	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
296	NaLi	lithium sodium	¹Σ	C_∞v
297	NaLi^-	lithium sodium anion	²Σ	C_∞v
298	NaLi⁺	lithium sodium cation	²Σ	C_∞v
299	LiK	Lithium Potassium	¹Σ	C_∞v
300	Na₂	Sodium diatomic	¹Σ_g	D_∞h
301	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
302	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
303	NaK	Sodium Potassium	¹Σ	C_∞v
304	NaK⁺	Sodium Potassium diatomic cation		1
305	K₂	Potassium diatomic	¹Σ_g	D_∞h
306	LiBe	Lithium Beryllium	²Σ	C_∞v
307	LiMg	Lithium magnesium	²Σ	C_∞v
308	NaBe	Sodium Beryllium	²Σ	C_∞v
309	NaMg	Sodium Magnesium	²Σ	C_∞v
310	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
311	Be₂	Beryllium diatomic	³Π_g	D_∞h
312	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
313	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
314	BeMg	Beryllium Magnesium	¹Σ	C_∞v
315	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
316	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
317	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
318	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
319	LiB	Lithium boride	³Π	C_∞v
320	LiAl	Lithium Aluminum
321	NaAl	Sodium aluminum	¹Σ	C_∞v
322	BeB	Beryllium monoboride	²Π	C_∞v
323	B₂	Boron diatomic	³Σ_g	D_∞h
324	B₂	Boron diatomic	¹Σ_g	D_∞h
325	B₂	Boron diatomic	⁵Σ_u	D_∞h
326	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
327	B₂⁺	Boron diatomic cation	²Π	D_∞h
328	BAl	Boron Aluminum	³Σ	C_∞v
329	Al₂	Aluminum diatomic	³Σ_g	D_∞h
330	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
331	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
332	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
333	BGa	Boron Gallium	³Σ	C_∞v
334	AlGa	Aluminum Gallium	³Σ	C_∞v
335	AlGa	Aluminum Gallium	¹Σ	C_∞v
336	Ga₂	Gallium diatomic	³P_iu
337	HBBH	Diborane(2)	³Σ_G	D_∞h
338	LiBH₄	Lithium borohydride	¹A₁	C_3v
339	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
340	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
341	B₂H₆	Diborane	¹A_g	D_2h
342	B₂H₆⁺	Diborane cation
343	Al₂H₆	dialane	¹A_G	D_2h
344	Ga₂H₆	digallane	¹A_G	D_2h
345	LiC	Lithium Carbide	⁴Σ	C_∞v
346	BeC	Beryllium Carbide	³Σ^-	C_∞v
347	BeC	Beryllium Carbide
348	CaC	Calcium monocarbide
349	BC	boron monocarbide	⁴Σ^-	C_∞v
350	BC	boron monocarbide	²Π	C_∞v
351	BC^-	boron monocarbide anion	³Π_u	C_∞v
352	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
353	BC⁺	boron monocarbide cation	¹Σ	C_∞v
354	AlC	Aluminum carbide	⁴Σ	C_∞v
355	BSi	Boron silicide	⁴Σ	C_∞v
356	BSi	Boron silicide	²Σ	C_∞v
357	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
358	C₂	Carbon diatomic	³Π_u	D_∞h
359	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
360	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
361	C₂⁺	carbon diatomic cation	²Π	D_∞h
362	SiC	silicon monocarbide	³Σ	C_∞v
363	SiC	silicon monocarbide	¹Σ	C_∞v
364	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
365	SiC⁺	silicon monocarbide cation	²Π	C_∞v
366	Si₂	Silicon diatomic	³Σ_g	D_∞h
367	Si₂	Silicon diatomic	¹Σ_g	D_∞h
368	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
369	Si₂⁺	silcon diatomic cation	²Π	D_∞h
370	GeC	Germanium monocarbide	¹Σ	C_∞v
371	GeC	Germanium monocarbide
372	SiGe	Silicon Germanium
373	Ge₂	Germanium diatomic	³Σ_g	D_∞h
374	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
375	C₂H	Ethynyl radical	²Σ	C_∞v
376	C₂H^-	Ethynyl anion	¹Σ	C_∞v
377	C₂H⁺	Ethynyl cation	³Π	C_∞v
378	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
379	ZnCH₂	Zinc methylene	³B₁	C_2v
380	ZnCH₂	Zinc methylene	¹A₁	C_2v
381	ZnCH₂	Zinc methylene	¹A^'	C_s
382	C₂H₂	Acetylene	¹Σ_g	D_∞h
383	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
384	C₂H₂⁺	acetylene cation
385	CCH₂	vinylidene	¹A₁	C_2v
386	CCH₂	vinylidene	³B₂	C_2v
387	H₂CC^-	vinylidene anion
388	HCCH^-	acetylene anion
389	HCCH^-	acetylene anion
390	Si₂H₂	disilyne
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	CH₃Li	methyl lithium	¹A₁	C_3v
395	CuCH₃	monomethyl copper	¹A₁	C_3v
396	ZnCH₃	Zinc monomethyl	²A₁	C_3v
397	CH₂BH	methyleneborane	¹A₁	C_2v
398	C₂H₃	vinyl	²A^'	C_s
399	C₂H₃^-	vinyl anion	¹A^'	C_s
400	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
401	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
402	C₂H₄	Ethylene	¹A_g	D_2h
403	C₂H₄^-	Ethylene anion	²B_2g	D_2h
404	C₂H₄^-	Ethylene anion	²A_g	C_2h
405	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
406	C₂H₄⁺	Ethylene cation	²B₃	D₂
407	CH₃CH	methylmethylene	³A^"	C_s
408	CH₂SiH₂	silaethylene	¹A₁	C_2v
409	Si₂H₄	Disilene
410	Si₂H₄	Disilene
411	Si₂H₄	Disilene
412	CH₃BH₂	methylborane	¹A^'	C_s
413	C₂H₅	Ethyl radical	²A^'	C_s
414	C₂H₅^-	Ethyl anion	¹A^'	C_s
415	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
416	C₂H₆	Ethane	¹A_1g	D_3d
417	C₂H₆	Ethane	¹A₁^'	D_3h
418	C₂H₆⁺	ethane cation	²B_g	C_2h
419	C₂H₆⁺	ethane cation	²A_g	C_i
420	CH₃SiH₃	methyl silane	¹A₁	C₃
421	Si₂H₆	disilane	¹E_u	D_3d
422	GeH₃CH₃	methyl germane	¹A₁	C_3v
423	C₂H₇⁺	Ethane, protonated	¹A	C₂
424	LiN	Lithium Nitride	³Σ	C_∞v
425	LiN	Lithium Nitride	¹Σ	C_∞v
426	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
427	LiP	Lithium monophosphide
428	LiP	Lithium monophosphide
429	BeN	Beryllium mononitride	⁴Σ	C_∞v
430	BeN	Beryllium mononitride	²Π	C_∞v
431	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
432	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
433	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
434	MgN	Magnesium Nitride
435	MgN	Magnesium Nitride
436	BN^-	boron nitride anion	²Σ	C_∞v
437	AlN^-	aluminum mononitride anion	²Σ	C_∞v
438	AlN⁺	aluminum mononitride cation	²Π	C_∞v
439	BP	Boron monophosphide	³Π	C_∞v
440	BP	Boron monophosphide	¹Σ	C_∞v
441	AlP	Aluminum monophosphide	³Σ	C_∞v
442	AlP	Aluminum monophosphide	³Π	C_∞v
443	AlP	Aluminum monophosphide	¹Σ	C_∞v
444	GaN	Gallium mononitride	³Π	C_∞v
445	GaN	Gallium mononitride	¹Σ	C_∞v
446	GaP	Gallium monophosphide	³Σ	C_∞v
447	GaP	Gallium monophosphide	¹Σ	C_∞v
448	GaAs	Gallium arsenide	³Π
449	GaAs	Gallium arsenide	¹Σ
450	BN	boron nitride	³Π	C_∞v
451	BN	boron nitride	¹Σ	C_∞v
452	BN⁺	boron nitride cation	²Π	C_∞v
453	AlN	Aluminum nitride	³Π_i	C_∞v
454	AlN	Aluminum nitride	¹Σ	C_∞v
455	CN	Cyano radical	²Σ	C_∞v
456	CN^-	cyanide anion	¹Σ	C_∞v
457	CN⁺	Cyano cation	¹Σ	C_∞v
458	CP	Carbon monophosphide	²Σ	C_∞v
459	CP^-	carbon monophosphide anion	¹Σ	C_∞v
460	CP⁺	carbon monophosphide cation	³Σ	C_∞v
461	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
462	SiN	Silicon nitride	²Σ	C_∞v
463	SiN^-	silicon mononitride anion	¹Σ	C_∞v
464	SiN⁺	silicon mononitride cation	³Π	C_∞v
465	SiP	Silicon monophosphide	²Π	C_∞v
466	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
467	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
468	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
469	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
470	N₂	Nitrogen diatomic
471	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
472	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
473	PN	Phosphorus mononitride	¹Σ	C_∞v
474	PN^-	phosphorus nitride anion	²Π	C_∞v
475	PN⁺	phosphorus nitride cation	²Π	C_∞v
476	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
477	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
478	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
479	AsN	Arsenic mononitride	¹Σ	C_∞v
480	AsP	Arsenic monophosphide	¹Σ	C_∞v
481	As₂	Arsenic diatomic	¹Σ_g	D_∞h
482	HNB	hydrogen nitrogen boron	²Σ	C_∞v
483	HNC	hydrogen isocyanide	¹Σ	C_∞v
484	HCN	Hydrogen cyanide	¹Σ	C_∞v
485	HCN^-	Hydrogen cyanide anion	²A^'	C_s
486	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
487	HNC⁺	hydrogen isocyanide cation
488	HCP	Phosphaethyne	¹Σ	C_∞v
489	HCP⁺	Phosphaethyne cation
490	NNH	Dinitrogen monohydride	²A^'	C_s
491	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
492	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
493	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
494	LiNH₂	lithium amide
495	HBNH	Boranimine	¹Σ	C_∞v
496	CNH₂	Aminomethylidyne radical	²B₂	C_2v
497	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
498	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
499	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
500	HCNH	methyleneazane	²A^'	CS cis

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_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

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

100

BH₃⁺

boron trihydride cation

C_2v

101

AlH₃

aluminum trihydride

¹A₁^'

D_3h

102

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

103

AlH₃^-

aluminum trihydride anion

C_3v

104

AlH₃⁺

aluminum trihydride cation

²E

D_3h

105

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

106

ScH₃

Scandium trihydride

¹A₁^'

D_3h

107

ScH₃

Scandium trihydride

¹A₁

C_3v

108

GaH₃

Gallium trihydride

¹A₁^'

D_3h

109

BH₄

borohydride

²B₂

C_2v

110

BH₄^-

borohydride anion

¹A₁

T_d

111

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

112

Carbon atom

³P₀

K_h

113

Carbon atom

³P₁

K_h

114

C^-

Carbon atom anion

⁴S

K_h

115

C^-

Carbon atom anion

²D

K_h

116

C⁺

Carbon atom cation

²P

K_h

117

Silicon atom

³P

K_h

118

Silicon atom

¹S

K_h

119

Si^-

Silicon atom anion

⁴S

K_h

120

Si⁺

Silicon atom cation

²P

K_h

121

Titanium atom

³F

K_h

122

Germanium atom

³P

K_h

123

Ge^-

Germanium anion

⁴S

K_h

124

Ge⁺

Germanium cation

²P

K_h

125

Methylidyne

²Π_1/2

C_∞v

126

Methylidyne

⁴Σ^-

C_∞v

127

CH^-

methylidyne anion

³Σ

C_∞v

128

CH⁺

Methylidyne cation

¹Σ

C_∞v

129

SiH

Silylidyne

²Π

C_∞v

130

SiH^-

silicon monohydride anion

³Σ

C_∞v

131

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

132

GeH

germylidene

²Π

C_∞v

133

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

134

CH₂

Methylene

³B₁

C_2v

135

CH₂

Methylene

³Σ_G

D_∞h

136

CH₂

Methylene

¹A₁

C_2v

137

CH₂^-

methylene anion

²B₁

C_2v

138

CH₂⁺

methylene cation

²A₁

C_2v

139

CH₂⁺

methylene cation

²Π

D_∞h

140

SiH₂

silicon dihydride

¹A₁

C_2v

141

SiH₂

silicon dihydride

³B₁

C_2v

142

SiH₂^-

silicon dihydride anion

²B₁

C_2v

143

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

144

GeH₂

germylene

¹A₁

C_2v

145

GeH₂^-

germylene anion

²B₁

C_2v

146

CH₃

Methyl radical

²A₁

D_3h

147

CH₃^-

methyl anion

¹A₁

C_3v

148

CH₃⁺

methyl cation

¹A₁^'

D_3h

149

SiH₃

Silyl radical

²A₁

C_3v

150

SiH₃^-

Silyl anion

¹A₁

C_3v

151

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

152

GeH₃

Germyl radical

²A₁

C_3v

153

GeH₃⁺

germyl cation

¹A₁^'

D_3h

154

CD₄

methane-d4

¹A₁

T_d

155

CH₂D₂

methane-d2

¹A₁

C_2v

156

CH₃D

methane-d

¹A₁

C_3v

157

CH₄

Methane

¹A₁

T_d

158

CH₄^-

Methane anion

²A₁

T_d

159

CH₄^-

Methane anion

²A₁

C_3v

160

CH₄⁺

Methane cation

²B₁

C_2v

161

CH₄⁺

Methane cation

²T₂

T_d

162

CH₄⁺

Methane cation

²B₂

D_2d

163

CHD₃

methane-d3

¹A₁

C_3v

164

SiH₂D₂

silane-d2

165

SiH₄

Silane

¹A₁

T_d

166

GeH₄

Germane

¹A₁

T_d

167

SiH₅⁺

Silane, protonated

168

Nitrogen atom

⁴S

K_h

169

N^-

Nitrogen atom anion

³S

K_h

170

N⁺

Nitrogen atom cation

³P

K_h

171

Phosphorus atom

⁴S

K_h

172

P^-

Phosphorus atom anion

³P

K_h

173

P⁺

Phosphorus atom cation

³P

K_h

174

Vanadium atom

⁴F

K_h

175

V⁺

Vanadium atom cation

⁵D

K_h

176

Arsenic atomic

⁴S

K_h

177

As^-

Arsenic anion

³P

K_h

178

As⁺

Arsenic cation

³P

K_h

179

Imidogen

³Σ^-

C_∞v

180

Imidogen

¹Σ⁺

C_∞v

181

NH^-

Imidogen anion

²Π

C_∞v

182

NH⁺

imidogen cation

²Π

C_∞v

183

phosphorus monohydride

³Σ^-

C_∞v

184

phosphorus monohydride

¹Δ

C_∞v

185

PH^-

phosphorus monohydride anion

²Π

C_∞v

186

PH⁺

phosphorus monohydride cation

²Π

C_∞v

187

AsH

Arsenic monohydride

³Σ

C_∞v

188

AsH

Arsenic monohydride

¹Σ

C_∞v

189

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

190

ND₂

Amidogen-d2

²B₁

C_2v

191

NH₂

Amino radical

²B₁

C_2v

192

NH₂^-

amino anion

¹A₁

C_2v

193

NH₂⁺

Amino cation

³B₁

C_2v

194

NH₂⁺

Amino cation

¹A₁

C_2v

195

PH₂

Phosphino radical

²B₁

C_2v

196

PH₂^-

Phosphino anion

¹A₁

C_2v

197

PH₂⁺

Phosphino cation

¹A₁

C_2v

198

AsH₂

Arsenic dihydride

²A₁

C_2v

199

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

200

ND₃

Ammonia-d3

¹A₁

C_3v

201

NH₃

Ammonia

¹A₁

C_3v

202

NH₃^-

Ammonia anion

²A₁

C_3v

203

NH₃⁺

ammonia cation

²A₂^"

D_3h

204

PH₃

Phosphine

¹A₁

C_3v

205

PH₃⁺

Phosphine cation

²A₁

C_3v

206

AsH₃

Arsine

¹A₁

C_3v

207

AsH₃⁺

Arsine cation

²A₁

C_3v

208

AsH₄⁺

Arsonium

209

NH₄

Ammonium radical

210

NH₄⁺

ammonium cation

¹A₁

T_d

211

PH₄

Phosphoranyl radical

212

PH₄⁺

phosphonium cation

213

Oxygen atom

³S

K_h

214

O^-

Oxygen atom anion

²P

K_h

215

O⁺

Oxygen atom cation

⁴S

K_h

216

Sulfur atom

³P

K_h

217

Sulfur atom

218

S^-

Sulfur atom anion

²P

K_h

219

S⁺

Sulfur atom cation

⁴S

K_h

220

Selenium atom

³P

K_h

221

Se^-

Selenium atom anion

²P

K_h

222

Se⁺

Selenium atom cation

⁴S

K_h

223

Hydroxyl-d

²Π

C_∞v

224

Hydroxyl radical

²Π

C_∞v

225

OH^-

hydroxide anion

¹Σ

C_∞v

226

OH⁺

hydoxyl cation

³Σ

C_∞v

227

OH⁺

hydoxyl cation

¹Σ

C_∞v

228

Mercapto-d

²Π

C_∞v

229

Mercapto radical

²Π

C_∞v

230

HS^-

mercapto anion

¹Σ

C_∞v

231

HS⁺

sulfur monohydride cation

³Σ

C_∞v

232

CrH

Chromium hydride

⁶Σ

C_∞v

233

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

234

HSe

Selenium monohydride

²Π

C_∞v

235

HSe^-

selenium monohydride anion

¹Σ

C_∞v

236

HSe⁺

selenium monohydride cation

³Σ

C_∞v

237

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

238

D₂O

Deuterium oxide

¹A₁

C_2v

239

H₂O

Water

¹A₁

C_2v

240

H₂O^-

water anion

²A₁

C_2v

241

H₂O^-

water anion

²A^'

C_s

242

H₂O⁺

water cation

²B₁

C_2v

243

HDO

Water-d1

¹A₁

C_2v

244

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

245

H₂S

Hydrogen sulfide

¹A₁

C_2v

246

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

247

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

248

H₂Se

Hydrogen selenide

¹A₁

C_2v

249

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

250

H₃O⁺

hydronium cation

¹A₁

C_3v

251

H₃S⁺

Sulfonium cation

¹A₁

C_3v

252

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

253

Fluorine atom

²P

K_h

254

F^-

Fluorine atom anion

¹S

K_h

255

F⁺

Fluorine atom cation

³S

K_h

256

F⁺

Fluorine atom cation

¹D

K_h

257

Chlorine atom

²P

K_h

258

Cl^-

Chlorine atom anion

¹S

K_h

259

Cl⁺

Chlorine atom cation

³P

K_h

260

Cl⁺

Chlorine atom cation

¹D

K_h

261

Bromine atom

²P

K_h

262

Br^-

Bromine atom anion

¹S

K_h

263

Br⁺

Bromine atom cation

³P

K_h

264

Hydrofluoric acid-d

¹Σ

C_∞v

265

Hydrogen fluoride

¹Σ

C_∞v

266

HF^-

hydrogen fluoride anion

²Σ

C_∞v

267

HF⁺

hydrogen fluoride cation

²Π

C_∞v

268

DCl

Hydrochloric acid-d

¹Σ

C_∞v

269

HCl

Hydrogen chloride

¹Σ

C_∞v

270

HCl^-

hydrogen chloride anion

²Σ

C_∞v

271

HCl⁺

hydrogen chloride cation

²Π

C_∞v

272

HBr

hydrogen bromide

¹Σ

C_∞v

273

HBr^-

hydrogen bromide anion

²Σ

C_∞v

274

HBr⁺

hydrogen bromide cation

²Π

C_∞v

275

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

276

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

277

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

278

Neon atom

¹S

K_h

279

Neon atom

280

Ne^-

Neon atom anion

²S

K_h

281

Ne⁺

Neon atom cation

²P

K_h

282

Argon atom

¹S

K_h

283

Ar^-

Argon atom anion

²S

K_h

284

Ar⁺

Argon atom cation

²P

K_h

285

Krypton atom

¹S

K_h

286

Kr⁺

Krypton cation

²P

K_h

287

HeLi⁺

Helium Lithium cation

288

NeH

neon hydrogen

²Σ

C_∞v

289

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

290

ArH⁺

Argon hydride cation

¹Σ

C_∞v

291

KrH⁺

Protonated Krypton

¹Σ

C_∞v

292

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

293

Li₂

Lithium diatomic

¹Σ_g

D_∞v

294

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

295

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

296

NaLi

lithium sodium

¹Σ

C_∞v

297

NaLi^-

lithium sodium anion

²Σ

C_∞v

298

NaLi⁺

lithium sodium cation

²Σ

C_∞v

299

LiK

Lithium Potassium

¹Σ

C_∞v

300

Na₂

Sodium diatomic

¹Σ_g

D_∞h

301

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

302

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

303

NaK

Sodium Potassium

¹Σ

C_∞v

304

NaK⁺

Sodium Potassium diatomic cation

305

K₂

Potassium diatomic

¹Σ_g

D_∞h

306

LiBe

Lithium Beryllium

²Σ

C_∞v

307

LiMg

Lithium magnesium

²Σ

C_∞v

308

NaBe

Sodium Beryllium

²Σ

C_∞v

309

NaMg

Sodium Magnesium

²Σ

C_∞v

310

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

311

Be₂

Beryllium diatomic

³Π_g

D_∞h

312

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

313

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

314

BeMg

Beryllium Magnesium

¹Σ

C_∞v

315

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

316

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

317

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

318

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

319

LiB

Lithium boride

³Π

C_∞v

320

LiAl

Lithium Aluminum

321

NaAl

Sodium aluminum

¹Σ

C_∞v

322

BeB

Beryllium monoboride

²Π

C_∞v

323

B₂

Boron diatomic

³Σ_g

D_∞h

324

B₂

Boron diatomic

¹Σ_g

D_∞h

325

B₂

Boron diatomic

⁵Σ_u

D_∞h

326

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

327

B₂⁺

Boron diatomic cation

²Π

D_∞h

328

BAl

Boron Aluminum

³Σ

C_∞v

329

Al₂

Aluminum diatomic

³Σ_g

D_∞h

330

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

331

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

332

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

333

BGa

Boron Gallium

³Σ

C_∞v

334

AlGa

Aluminum Gallium

³Σ

C_∞v

335

AlGa

Aluminum Gallium

¹Σ

C_∞v

336

Ga₂

Gallium diatomic

³P_iu

337

HBBH

Diborane(2)

³Σ_G

D_∞h

338

LiBH₄

Lithium borohydride

¹A₁

C_3v

339

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

340

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

341

B₂H₆

Diborane

¹A_g

D_2h

342

B₂H₆⁺

Diborane cation

343

Al₂H₆

dialane

¹A_G

D_2h

344

Ga₂H₆

digallane

¹A_G

D_2h

345

LiC

Lithium Carbide

⁴Σ

C_∞v

346

BeC

Beryllium Carbide

³Σ^-

C_∞v

347

BeC

Beryllium Carbide

348

CaC

Calcium monocarbide

349

boron monocarbide

⁴Σ^-

C_∞v

350

boron monocarbide

²Π

C_∞v

351

BC^-

boron monocarbide anion

³Π_u

C_∞v

352

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

353

BC⁺

boron monocarbide cation

¹Σ

C_∞v

354

AlC

Aluminum carbide

⁴Σ

C_∞v

355

BSi

Boron silicide

⁴Σ

C_∞v

356

BSi

Boron silicide

²Σ

C_∞v

357

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

358

C₂

Carbon diatomic

³Π_u

D_∞h

359

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

360

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

361

C₂⁺

carbon diatomic cation

²Π

D_∞h

362

SiC

silicon monocarbide

³Σ

C_∞v

363

SiC

silicon monocarbide

¹Σ

C_∞v

364

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

365

SiC⁺

silicon monocarbide cation

²Π

C_∞v

366

Si₂

Silicon diatomic

³Σ_g

D_∞h

367

Si₂

Silicon diatomic

¹Σ_g

D_∞h

368

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

369

Si₂⁺

silcon diatomic cation

²Π

D_∞h

370

GeC

Germanium monocarbide

¹Σ

C_∞v

371

GeC

Germanium monocarbide

372

SiGe

Silicon Germanium

373

Ge₂

Germanium diatomic

³Σ_g

D_∞h

374

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

375

C₂H

Ethynyl radical

²Σ

C_∞v

376

C₂H^-

Ethynyl anion

¹Σ

C_∞v

377

C₂H⁺

Ethynyl cation

³Π

C_∞v

378

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

379

ZnCH₂

Zinc methylene

³B₁

C_2v

380

ZnCH₂

Zinc methylene

¹A₁

C_2v

381

ZnCH₂

Zinc methylene

¹A^'

C_s

382

C₂H₂

Acetylene

¹Σ_g

D_∞h

383

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

384

C₂H₂⁺

acetylene cation

385

CCH₂

vinylidene

¹A₁

C_2v

386

CCH₂

vinylidene

³B₂

C_2v

387

H₂CC^-

vinylidene anion

388

HCCH^-

acetylene anion

389

HCCH^-

acetylene anion

390

Si₂H₂

disilyne

391

Si₂H₂

disilyne

392

Si₂H₂

disilyne

393

Si₂H₂

disilyne

394

CH₃Li

methyl lithium

¹A₁

C_3v

395

CuCH₃

monomethyl copper

¹A₁

C_3v

396

ZnCH₃

Zinc monomethyl

²A₁

C_3v

397

CH₂BH

methyleneborane

¹A₁

C_2v

398

C₂H₃

vinyl

²A^'

C_s

399

C₂H₃^-

vinyl anion

¹A^'

C_s

400

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

401

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

402

C₂H₄

Ethylene

¹A_g

D_2h

403

C₂H₄^-

Ethylene anion

²B_2g

D_2h

404

C₂H₄^-

Ethylene anion

²A_g

C_2h

405

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

406

C₂H₄⁺

Ethylene cation

²B₃

D₂

407

CH₃CH

methylmethylene

³A^"

C_s

408

CH₂SiH₂

silaethylene

¹A₁

C_2v

409

Si₂H₄

Disilene

410

Si₂H₄

Disilene

411

Si₂H₄

Disilene

412

CH₃BH₂

methylborane

¹A^'

C_s

413

C₂H₅

Ethyl radical

²A^'

C_s

414

C₂H₅^-

Ethyl anion

¹A^'

C_s

415

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

416

C₂H₆

Ethane

¹A_1g

D_3d

417

C₂H₆

Ethane

¹A₁^'

D_3h

418

C₂H₆⁺

ethane cation

²B_g

C_2h

419

C₂H₆⁺

ethane cation

²A_g

C_i

420

CH₃SiH₃

methyl silane

¹A₁

C₃

421

Si₂H₆

disilane

¹E_u

D_3d

422

GeH₃CH₃

methyl germane

¹A₁

C_3v

423

C₂H₇⁺

Ethane, protonated

¹A

C₂

424

LiN

Lithium Nitride

³Σ

C_∞v

425

LiN

Lithium Nitride

¹Σ

C_∞v

426

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

427

LiP

Lithium monophosphide

428

LiP

Lithium monophosphide

429

BeN

Beryllium mononitride

⁴Σ

C_∞v

430

BeN

Beryllium mononitride

²Π

C_∞v

431

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

432

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

433

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

434

MgN

Magnesium Nitride

435

MgN

Magnesium Nitride

436

BN^-

boron nitride anion

²Σ

C_∞v

437

AlN^-

aluminum mononitride anion

²Σ

C_∞v

438

AlN⁺

aluminum mononitride cation

²Π

C_∞v

439

Boron monophosphide

³Π

C_∞v

440

Boron monophosphide

¹Σ

C_∞v

441

AlP

Aluminum monophosphide

³Σ

C_∞v

442

AlP

Aluminum monophosphide

³Π

C_∞v

443

AlP

Aluminum monophosphide

¹Σ

C_∞v

444

GaN

Gallium mononitride

³Π

C_∞v

445

GaN

Gallium mononitride

¹Σ

C_∞v

446

GaP

Gallium monophosphide

³Σ

C_∞v

447

GaP

Gallium monophosphide

¹Σ

C_∞v

448

GaAs

Gallium arsenide

³Π

449

GaAs

Gallium arsenide

¹Σ

450

boron nitride

³Π

C_∞v

451

boron nitride

¹Σ

C_∞v

452

BN⁺

boron nitride cation

²Π

C_∞v

453

AlN

Aluminum nitride

³Π_i

C_∞v

454

AlN

Aluminum nitride

¹Σ

C_∞v

455

Cyano radical

²Σ

C_∞v

456

CN^-

cyanide anion

¹Σ

C_∞v

457

CN⁺

Cyano cation

¹Σ

C_∞v

458

Carbon monophosphide

²Σ

C_∞v

459

CP^-

carbon monophosphide anion

¹Σ

C_∞v

460

CP⁺

carbon monophosphide cation

³Σ

C_∞v

461

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

462

SiN

Silicon nitride

²Σ

C_∞v

463

SiN^-

silicon mononitride anion

¹Σ

C_∞v

464

SiN⁺

silicon mononitride cation

³Π

C_∞v

465

SiP

Silicon monophosphide

²Π

C_∞v

466

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

467

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

468

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

469

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

470

N₂

Nitrogen diatomic

471

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

472

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

473

Phosphorus mononitride

¹Σ

C_∞v

474

PN^-

phosphorus nitride anion

²Π

C_∞v

475

PN⁺

phosphorus nitride cation

²Π

C_∞v

476

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

477

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

478

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

479

AsN

Arsenic mononitride

¹Σ

C_∞v

480

AsP

Arsenic monophosphide

¹Σ

C_∞v

481

As₂

Arsenic diatomic

¹Σ_g

D_∞h

482

HNB

hydrogen nitrogen boron

²Σ

C_∞v

483

HNC

hydrogen isocyanide

¹Σ

C_∞v

484

HCN

Hydrogen cyanide

¹Σ

C_∞v

485

HCN^-

Hydrogen cyanide anion

²A^'

C_s

486

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

487

HNC⁺

hydrogen isocyanide cation

488

HCP

Phosphaethyne

¹Σ

C_∞v

489

HCP⁺

Phosphaethyne cation

490

NNH

Dinitrogen monohydride

²A^'

C_s

491

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

492

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

493

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

494

LiNH₂

lithium amide

495

HBNH

Boranimine

¹Σ

C_∞v

496

CNH₂

Aminomethylidyne radical

²B₂

C_2v

497

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

498

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

499

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

500

HCNH

methyleneazane

²A^'

CS cis

501

HCNH

methyleneazane

²A^'

CS trans

502

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

503

H₂NN

Isodiazene

504

N₂H₂

(E)-diazene

¹A_g

C_2h

505

N₂H₂

(Z)-Diazene

¹A₁

C_2v

506

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

507

CH₂NH

Methanimine

¹A^'

C_s

508

CH₂NH⁺

Methanimine cation

509

CHNH₂

aminomethylene

510

CHNH₂⁺

Aminocarbene cation

511

CH₂PH

Phosphaethene

¹A^'

C_s

512

BH₂NH₂

Boranamine

513

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

514

N₂H₄

Hydrazine

¹A

C₂

515

N₂H₄⁺

hydrazine cation

²A_G

C_2h

516

P₂H₄

Diphosphine

¹A

C₂

517

CH₃NH₂

methyl amine

¹A^'

C_s

518

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

519

CH₃PH₂

Methyl phosphine

¹A^'

C_s

520

SiH₃NH₂

Silane, amino

521

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

522

BH₃PH₃

borane phosphine

523

BH₃NH₃

borane ammonia

¹A₁

C_3v

524

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

525

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

526

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

527

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

528

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

529

N₂H₇⁺

ammonia ammonium dimer

530

LiO

lithium oxide

²Σ

C_∞v

531

LiO^-

lithium oxide anion

³Σ

C_∞v

532

LiO⁺

lithium oxide cation

³Σ

C_∞v

533

LiO⁺

lithium oxide cation

¹Σ

C_∞v

534

LiS

Lithium monosulfide

²Π

C_∞v

535

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

536

NaO

sodium monoxide

²Σ

C_∞v

537

NaO⁺

sodium oxide cation

³Σ

C_∞v

538

Potassium monoxide

²Σ

C_∞v

539

KO⁺

Potassium monoxide cation

³Σ

C_∞v

540

NaS

Sodium sulfide

²Π

C_∞v

541

CuO

Copper Monoxide

²Π

C_∞v

542

LiSe

Lithium monoselenide

543

BeO

beryllium oxide

¹Σ

C_∞v

544

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

545

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

546

BeS

beryllium sulfide

¹Σ

C_∞v

547

MgO

magnesium oxide

¹Σ⁺

C_∞v

548

MgO⁺

magnesium oxide cation

²Π

C_∞v

549

CaO

Calcium monoxide

¹Σ

C_∞v

550

MgS

magnesium sulfide

¹Σ

C_∞v

551

MgS^-

magnesium sulfide anion

²Σ

C_∞v

552

MgS⁺

magnesium sulfide cation

²Π

C_∞v

553

CaS

Calcium sulfide

¹Σ

C_∞v

554

ZnO

zinc monoxide

¹Σ

C_∞v

555

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

556

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

557

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

558

boron monoxide

²Σ

C_∞v

559

BO^-

boron monoxide anion

¹Σ

C_∞v

560

AlO

Aluminum monoxide

²Σ

C_∞v

561

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

562

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

563

boron sulfide

²Σ

C_∞v

564

BS^-

boron monosulfide anion

¹Σ

C_∞v

565

BS⁺

boron monosulfide cation

¹Σ

C_∞v

566

AlS

Aluminum sulfide

²Σ

C_∞v

567

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

568

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

569

ScO

Scandium monoxide

²Σ

C_∞v

570

GaO

Gallium monoxide

²Σ

C_∞v

571

GaS

Gallium monosulfide

572

BO⁺

boron monoxide cation

¹Σ

C_∞v

573

Carbon monoxide

¹Σ

C_∞v

574

Carbon monoxide

³Π

C_∞v

575

CO^-

carbon monoxide anion

²Π

C_∞v

576

CO⁺

carbon monoxide cation

²Σ

C_∞v

577

carbon monosulfide

¹Σ

C_∞v

578

CS^-

carbon monosulfide anion

²Π

C_∞v

579

CS⁺

carbon monosulfide cation

²Σ

C_∞v

580

SiO

Silicon monoxide

¹Σ

C_∞v

581

SiO^-

silicon monoxide anion

²Π

C_∞v

582

SiO⁺

silicon monoxide cation

²Σ

C_∞v

583

SiS

silicon monosulfide

¹Σ

C_∞v

584

SiS^-

silicon monosulfide anion

²Π

C_∞v

585

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

586

TiO

Titanium monoxide

³Δ

C_∞v

587

CSe

Carbon monoselenide

¹Σ

C_∞v

588

CSe^-

Carbon monoselenide anion

²Π

C_∞v

589

GeO

Germanium monoxide

¹Σ

C_∞v

590

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

591

GeS

Germanium monosulfide

¹Σ

C_∞v

592

SiSe

Silicon Monoselenide

593

SiSe⁺

Silicon Monoselenide cation

594

GeSe

Germanium monoselenide

595

Nitric oxide

²Π

C_∞v

596

NO^-

nitric oxide anion

³Σ

C_∞v

597

NO^-

nitric oxide anion

¹Δ

C_∞v

598

NO⁺

nitric oxide cation

¹Σ

C_∞v

599

Mononitrogen monosulfide

²Π

C_∞v

600

NS^-

nitrogen sulfide anion

³Σ

C_∞v

601

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

602

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

603

Phosphorus monoxide

²Π

C_∞v

604

PO^-

phosphorus monoxide anion

³Σ

C_∞v

605

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

606

phosphorus sulfide

²Σ

C_∞v

607

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

608

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

609

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

610

Vanadium monoxide

⁴Σ^-

611

AsO

Arsenic monoxide

²Π

C_∞v

612

NSe

Nitrogen monoselenide

²Π

C_∞v

613

AsS

Arsenic monosulfide

²Π

C_∞v

614

PSe

Phosphorus monoselenide

²Π

C_∞v

615

AsSe

Arsenic monoselenide

²Π

C_∞v

616

O₂

Oxygen diatomic

³Σ_g

D_∞h

617

O₂

Oxygen diatomic

¹Δ_g

D_∞h

618

O₂^-

oxygen diatomic anion

²Π

D_∞h

619

O₂^--

dioxygen dianion

620

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

621

Sulfur monoxide

³Σ

C_∞v

622

Sulfur monoxide

¹Σ

C_∞v

623

SO^-

sulfur monoxide anion

²Π

C_∞v

624

SO⁺

sulfur monoxide cation

²Π

C_∞v

625

S₂

Sulfur diatomic

³Σ_g

D_∞h

626

S₂

Sulfur diatomic

¹Σ

D_∞h

627

S₂^-

sulfur diatomic anion

²Π

D_∞h

628

S₂⁺

sulfur diatomic cation

²Π

D_∞h

629

SeO

Selenium monoxide

³Σ

C_∞v

630

SeO

Selenium monoxide

¹?

C_∞v

631

SeO^-

selenium monoxide anion

²Π

C_∞v

632

SeO⁺

selenium monoxide cation

²Π

C_∞v

633

SeS

Selenium monosulfide

³Σ

C_∞v

634

SeS^-

selenium monosulfide anion

²Π

C_∞v

635

SeS⁺

selenium monosulfide cation

²Π

C_∞v

636

Se₂

Selenium diatomic

³Σ_g

D_∞h

637

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

638

Se₂^-

selenium diatomic anion

²Π

D_∞h

639

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

640

LiOH

lithium hydroxide

¹Σ

C_∞v

641

NaOH

sodium hydroxide

¹Σ

C_∞v

642

KOH

Potassium hydroxide

¹Σ

C_∞v

643

BeOH

beryllium monohydroxide

²A^'

C_s

644

BeOH

beryllium monohydroxide

²Σ

C_∞v

645

MgOH

magnesium hydroxide

²A^'

C_s

646

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

647

HBO

Boron hydride oxide

¹Σ

C_∞v

648

HBS

hydrogen boron sulfide

¹Σ

C_∞v

649

COH

Hydroxymethylidyne

650

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

651

HCO

Formyl radical

²A^'

C_s

652

HCO^-

formyl anion

¹A^'

C_s

653

HCO⁺

Formyl cation

¹Σ

C_∞v

654

HCS

Thioformyl radical

²A^'

C_s

655

HCS^-

Thioformyl anion

¹A^'

C_s

656

HCS⁺

Thioformyl cation

¹Σ

C_∞v

657

HNO

Nitrosyl hydride

¹A^'

C_s

658

HNO^-

Nitrosyl hydride anion

²A^"

C_s

659

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

660

NOH

Hydroxyimidogen

³A^"

C_s

661

NOH⁺

O-protonated nitric oxide

²A^'

C_s

662

HNS

Sulfur imide

¹A^'

C_s

663

HNS^-

Sulfur imide anion

²A

C_s

664

HO₂

Hydroperoxy radical

²A^"

C_s

665

HO₂^-

Hydroperoxy anion

¹A^'

C_s

666

HO₂⁺

Hydroperoxy cation

³A^"

C_s

667

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

668

HSO⁺

Sulfur Monoxide, S-protonated

669

SOH

Sulfur Hydroxide

670

SOH⁺

Sulfur Monoxide, protonated

671

HS₂

Thiosulfeno radical

²A^"

C_s

672

H₂CO

Formaldehyde

¹A₁

C_2v

673

H₂CO^-

formaldehyde anion

²A^'

C_s

674

H₂CO^-

formaldehyde anion

675

H₂CO⁺

formaldehyde cation

²B₂

C_2v

676

HOCH

hydroxycarbene

¹A^'

CS trans

677

HOCH

hydroxycarbene

¹A^'

CS cis

678

H₂CS

Thioformaldehyde

¹A₁

C_2v

679

H₂CS^-

thioformaldehyde anion

680

H₂CS^-

thioformaldehyde anion

681

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

682

H₂CSe

Selenoformaldehyde

683

H₂NO

nitroxide

²B₁

C_2v

684

H₂NO

nitroxide

²A^'

C_s

685

H₂O₂

Hydrogen peroxide

¹A

C₂

686

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

687

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

688

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

689

H₂OO

water oxide

690

HOSH

hydrogen thioperoxide

691

H₂S₂

Disulfane

¹A

C₂

692

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

693

H₂Se₂

hydrogen diselenide

694

CH₂OH

Hydroxymethyl radical

²A

C₁

695

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

696

CH₃O

Methoxy radical

²A^'

C₁

697

CH₃O^-

methoxy anion

¹A₁

C_3v

698

CH₃O⁺

Methoxy cation

³A₁

C_3v

699

CH₃S

thiomethoxy

²A^'

C_3v

700

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

701

NH₂OH

hydroxylamine

¹A^'

C_s

702

NH₂OH⁺

Hydroxylamine cation

703

NH₃O

Ammonia Oxide

¹A₁

C_3v

704

H₂POH

Phosphinous acid

¹A₁^'

CS trans

705

H₂POH

Phosphinous acid

¹A₁^'

CS cis

706

H₃PO

Phosphine oxide

¹A₁

C_3v

707

NH₂SH

Thiohydroxylamine

708

NH₂SH

Thiohydroxylamine

709

NH₃S

sulfidoazane

710

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

711

CH₃OH

Methyl alcohol

¹A^'

C_s

712

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

713

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

714

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

715

CH₃OH⁺

Methyl alcohol cation

²A

C₁

716

CH₃SH

Methanethiol

¹A^'

C_s

717

CH₃SH⁺

Methanethiol cation

²A^"

C_s

718

SiH₃OH

silanol

719

CH₃SeH

Methane selenol

¹A^'

C_s

720

NH₂OH₂⁺

protonated hydroxylamine

721

NH₃OH⁺

N-protonated hydroxylamine

722

H₂OH₂O

water dimer

¹A^'

C_s

723

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

724

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

725

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

726

LiF

lithium fluoride

¹Σ

C_∞v

727

LiCl

lithium chloride

¹Σ

C_∞v

728

LiCl^-

lithium chloride anion

²Σ

C_∞v

729

LiCl⁺

lithium chloride cation

²Π

C_∞v

730

NaF

sodium fluoride

¹Σ

C_∞v

731

NaF^-

sodium fluoride anion

²Σ

C_∞v

732

NaF⁺

sodium fluoride cation

²Σ

C_∞v

733

Potassium Fluoride

¹Σ

C_∞v

734

NaCl

Sodium Chloride

¹Σ

C_∞v

735

NaCl^-

sodium chloride anion

²Σ

C_∞v

736

NaCl⁺

sodium chloride cation

²Π

C_∞v

737

KCl

Potassium Chloride

¹Σ

C_∞v

738

CuF

Copper monofluoride

¹Σ

C_∞v

739

LiBr

Lithium Bromide

¹Σ

C_∞v

740

LiBr^-

lithium bromide anion

²Σ

C_∞v

741

LiBr⁺

lithium bromide cation

²Π

C_∞v

742

CuCl

Copper monochloride

¹Σ

C_∞v

743

NaBr

Sodium Bromide

¹Σ

C_∞v

744

NaBr^-

sodium bromide anion

²Σ

C_∞v

745

NaBr⁺

sodium bromide cation

²Π

C_∞v

746

KBr

Potassium Bromide

¹Σ

C_∞v

747

LiF^-

lithium fluoride anion

²Σ

C_∞v

748

LiF⁺

lithium fluoride cation

²Π

C_∞v

749

BeF

Beryllium monofluoride

²Σ

C_∞v

750

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

751

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

752

BeCl

beryllium monochloride

²Σ

C_∞v

753

MgF

Magnesium monofluoride

²Σ

C_∞v

754

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

755

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

756

CaF

Calcium monofluoride

²Σ

C_∞v

757

MgCl

magnesium monochloride

²Σ

C_∞v

758

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

759

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

760

CaCl

calcium monochloride

²Σ

C_∞v

761

TiCl

Titanium Monochloride

⁴Σ

C_∞v

762

ZnF

Zinc monofluoride

²Σ

C_∞v

763

ZnCl

Zinc monochloride

²Σ

C_∞v

764

CaBr

Calcium monobromide

765

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

766

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

767

Boron monofluoride

¹Σ

C_∞v

768

BF^-

Boron monofluoride anion

²Π

C_∞v

769

BF⁺

Boron monofluoride cation

²Σ

C_∞v

770

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

771

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

772

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

773

BCl

boron monochloride

¹Σ

C_∞v

774

BCl^-

boron monochloride anion

²Π

C_∞v

775

BCl⁺

boron monochloride cation

²Σ

C_∞v

776

AlCl

Aluminum monochloride

¹Σ

C_∞v

777

AlCl^-

aluminum monochloride anion

²Π

C_∞v

778

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

779

ScF

Scandium monofluoride

¹Σ

C_∞v

780

BBr

Boron monobromide

¹Σ

C_∞v

781

GaF

Gallium monofluoride

¹Σ

C_∞v

782

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

783

AlBr

Aluminum monobromide

784

GaCl

Gallium monochloride

¹Σ_G

C_∞v

785

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

786

GaBr

Gallium monobromide

787

Fluoromethylidyne

²Π

C_∞v

788

CF^-

carbon monofluoride anion

³Σ

C_∞v

789

CF^-

carbon monofluoride anion

¹Σ

C_∞v

790

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

791

CCl

carbon monochloride

²Π

C_∞v

792

CCl^-

carbon monochloride anion

³Σ

C_∞v

793

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

794

SiF

silicon monofluoride

²Π

C_∞v

795

SiF^-

silicon monofluoride anion

³Σ

C_∞v

796

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

797

SiCl

Clorosilylidyne

²Π

C_∞v

798

SiCl^-

silicon monochloride anion

³Σ

C_∞v

799

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

800

CBr

Carbon monobromide

²Π

C_∞v

801

GeF

Germanium monofluoride

²Π

C_∞v

802

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

803

GeCl

Germanium monochloride

²Π

C_∞v

804

GeCl⁺

Germanium monochloride cation

805

SiBr

Silicon monobromide

²Π

C_∞v

806

SiBr⁺

Silicon monobromide cation

807

nitrogen fluoride

³Σ

C_∞v

808

nitrogen fluoride

¹Σ

C_∞v

809

NF^-

nitrogen monofluorine anion

²Π

C_∞v

810

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

811

NCl

nitrogen monochloride

³Σ

C_∞v

812

NCl

nitrogen monochloride

¹Σ

C_∞v

813

NCl^-

nitrogen monochloride anion

²Π

C_∞v

814

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

815

phosphorus monofluoride

³Σ

C_∞v

816

phosphorus monofluoride

¹Δ

C_∞v

817

PF^-

phosphorus monofluoride anion

²Π

C_∞v

818

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

819

PCl

phosphorus chloride

³Σ

C_∞v

820

PCl

phosphorus chloride

¹Σ

C_∞v

821

PCl^-

phosphorus monochloride anion

²Π

C_∞v

822

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

823

AsF

Arsenic monofluoride

³Σ

C_∞v

824

AsF

Arsenic monofluoride

¹Δ

C_∞v

825

NBr

nitrogen monobromide

³Σ^-

C_∞v

826

AsCl

Arsenic monochloride

³Σ

C_∞v

827

PBr

Phosphorus monobromide

828

Oxygen monofluoride

²Π

C_∞v

829

FO^-

flourine oxide anion

¹Σ

C_∞v

830

FO⁺

fluorine monoxide cation

³Σ

C_∞v

831

ClO

Monochlorine monoxide

²Π

C_∞v

832

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

833

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

834

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

835

Monosulfur monofluoride

²Π

C_∞v

836

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

837

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

838

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

839

SCl

sulfur monochloride

²Π

C_∞v

840

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

841

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

842

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

843

BrO

Bromine monoxide

²Π

C_∞v

844

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

845

BrO⁺

Bromine monoxide cation

846

SeF

Selenium monofluoride

²Π

C_∞v

847

SBr

Sulfur monobromide radical

848

SBr⁺

Sulfur monobromide cation

849

SeCl

Selenium monochloride

²Π

C_∞v

850

SeBr

Selenium monobromide

851

BrCl

Bromine monochloride

¹Σ

C_∞v

852

F₂

Fluorine diatomic

¹Σ_g

D_∞h

853

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

854

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

855

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

856

ClF⁺

clorine monofluoride cation

²Π

C_∞v

857

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

858

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

859

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

860

BrF

Bromine monofluoride

¹Σ

C_∞v

861

BrF^-

bromine fluoride anion

²Σ

C_∞v

862

BrF⁺

bromine fluoride cation

²Π

C_∞v

863

BrCl^-

bromine chloride anion

²Σ

C_∞v

864

BrCl⁺

bromine chloride cation

²Π

C_∞v

865

Br₂

Bromine diatomic

¹Σ_g

D_∞h

866

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

867

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

868

HCF

Fluoromethylene

¹A^'

C_s

869

HCF

Fluoromethylene

³A^"

C_s

870

HCCl

Chloromethylene

¹A^'

C_s

871

HCCl

Chloromethylene

³A^"

C_s

872

HSiF

fluorosilylene

873

HSiCl

Chlorosilylene

874

HSiBr

monobromosilylene

875

CHBr

bromomethylene

¹A^'

C_s

876

CHBr

bromomethylene

³A^"

C_s

877

HOF

Hypofluorous acid

¹A^'

C_s

878

DOCl

Hypochlorous acid-d

¹A^'

C_s

879

HOCl

hypochlorous acid

¹A^'

C_s

880

HOCl⁺

hypochlorous acid cation

881

HOBr

Hypobromous acid

¹A^'

C_s

882

HOBr⁺

Hypobromous acid cation

²A^"

C_s

883

F₂H⁺

Fluorine, protonated

¹A^'

C_s

884

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

885

ClFH⁺

Chlorine fluoride, F-protonated

886

FClH⁺

Chlorine fluoride, Cl-protonated

887

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

888

CH₂Br

bromomethyl radical

²A^'

C_s

889

CH₂Br

bromomethyl radical

890

CH₂F

fluoromethyl radical

²A

C_s

891

CH₂F⁺

fluoromethyl cation

892

CH₂Cl⁺

chloromethyl cation

893

CH₂Cl

chloromethyl radical

²A^'

C_s

894

CH₂Cl

chloromethyl radical

²B₁

C_2v

895

NH₂F

monofluoroamine

¹A^'

C_s

896

NH₂Cl

chloramine

¹A^'

C_s

897

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

898

CH₃F⁺

methyl fluoride cation

899

CD₃F

methylfluoride-d3

¹A₁

C_3v

900

CH₃F

Methyl fluoride

¹A₁

C_3v

901

CD₃Cl

methyl chloride d3

¹A₁

C_3v

902

CH₃Cl

Methyl chloride

¹A₁

C_3v

903

CH₃Cl⁺

Methyl chloride cation

904

SiH₃F

monofluorosilane

¹A₁

C_3v

905

SiH₃Cl

chlorosilane

¹A₁

C₁

906

CH₃Br

methyl bromide

¹A₁

C_3v

907

GeH₃F

monofluorogermane

908

GeH₃Cl

monochlorogermane

909

SiH₃Br

bromosilane

¹A₁

C_3v

910

NH₃Cl⁺

protonated monochloroammonia

911

CH₃ClH⁺

methyl chloride, protonated

912

NH₄Cl

Ammonium chloride

913

LiNe⁺

Lithium Neon cation

914

Ne₂

Neon diatomic

¹Σ_g

D_∞h

915

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

916

Ar₂

Argon diatomic

¹S_g

D_∞h

917

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

918

Li₃

Lithium trimer

²B₂

C_2v

919

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

920

C₃

carbon trimer

¹Σ_g

D_∞h

921

C₃

carbon trimer

¹A₁

C_2v

922

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

923

SiC₂

Silicon dicarbide

924

C₃H₃

cyclopropenyl radical

²A^'

C_s

925

C₃H₃

Propargyl radical

²B₁

C_s

926

C₃H₃^-

Propargyl anion

¹A^'

C_s

927

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

928

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

929

C₃H₄

cyclopropene

¹A₁

C_2v

930

CH₂CCH₂

allene

¹A₁

D_2d

931

CH₃CCH

propyne

¹A^'

C_3v

932

C₃H₅

Allyl radical

²A₂

C_2v

933

C₃H₅⁺

Allyl cation

¹A₁

C_2v

934

CH₃CHCH

1-propenyl radical

²A^'

C_s

935

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

936

C₃H₆

Cyclopropane

¹A₁^'

D_3h

937

CH₂CHCH₃

Propene

¹A^'

C_s

938

C₃H₇

n-Propyl radical

²A^"

C₁

939

C₃H₇⁺

cyclopropane, protonated

940

CH₃CHCH₃

Isopropyl radical

²A

C₂

941

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

942

C₃H₈

Propane

¹A₁

C_2v

943

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

944

Si₃H₈

trisilane

945

LiCN

lithium cyanide

¹Σ

C*V LiCN

946

LiCN

lithium cyanide

¹A^'

C_s

947

LiCN

lithium cyanide

¹Σ

C*V LiNC

948

NaCN

Sodium Cyanide

¹Σ

C_∞v

949

NaCN

Sodium Cyanide

¹A

C_s

950

NaCN

Sodium Cyanide

¹Σ

C_∞v

951

KCN

Potassium cyanide

¹Σ

C_∞v

952

KCN

Potassium cyanide

¹Σ

C_∞v

953

KCN

Potassium cyanide

¹A^'

C_s

954

ZnCN

Zinc monocyanide

²Σ

C_∞v

955

ZnNC

Zinc isocyanide

²Σ

C_∞v

956

AlCN

Aluminum monocyanide

957

AlNC

Aluminum isocyanide

958

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

959

CNN

Diazocarbene

960

NCN

Cyanoimidogen

³Σ_g

D_∞h

961

NCN

Cyanoimidogen

¹Σ_g

D_∞h

962

N₃

azide radical

²Π_g

D_∞h

963

N₃^-

azide anion

¹Σ_G

D_∞h

964

N₃⁺

azide cation

³Σ_g

D_∞h

965

N₃⁺

azide cation

³Σ

C_∞v

966

HCCN

cyanomethylene

³A^"

C_s

967

HCCN

cyanomethylene

³Σ

C_∞v

968

HCCN

cyanomethylene

969

HN₃

hydrogen azide

¹A^'

C_s

970

HN₃⁺

Hydrazoic acid cation

971

HNCNH

diiminomethane

¹A

C₂

972

CH₂N₂

diazirine

¹A₁

C_2v

973

CH₂NN

diazomethane

¹A₁

C_2v

974

NH₂CN

cyanamide

¹A^'

C_s

975

NH₂CN

cyanamide

¹A₁

C_2v

976

HNNNH⁺

1,2-Triazadienium

977

NH₂NN⁺

hydrazoic acid, protonated

978

CH₃CN

Acetonitrile

¹A₁

C_3v

979

CH₃CN^-

acetonitrile anion

²E

C_3v

980

CH₃CN^-

acetonitrile anion

²A^'

C_s

981

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

982

CH₃NC

methyl isocyanide

¹A₁

C_3v

983

CHNCH₂

2H-Azirine

984

CHNHCH

1H-Azirine

985

H₂CCNH

Ethenimine

986

H₂CNCH

methyleneaminomethylene

987

HCCNH₂

Ethynamine

988

HCNCH₂⁺

2H-Azirine cation

989

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

990

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

991

NH₂CNH⁺

cyanamide, cn protonated

992

NH₃CN⁺

cyanamide, amine protonated

993

CH₂CHNH

vinylazine

²A^"

CS cis

994

CH₂CHNH

vinylazine

²A^"

CS trans

995

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

996

NHCHNH₂

aminomethanimine

¹A

C₁

997

C₂H₅N

Aziridine

¹A^'

C₁

998

CH₂CHNH₂

aminoethene

¹A

C₁

999

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1000

CH₃CHNH

ethanimine

¹A^'

CS NH up

1001

CH₃CHNH

ethanimine

¹A^'

CS NH down

1002

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1003

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1004

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1005

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1006

CH₃CH₂NH₂

Ethylamine

1007

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1008

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1009

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1010

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1011

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1012

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1013

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1014

Li₂S

dilithium sulfide

¹A₁

C_2v

1015

Na₂O

disodium monoxide

¹Σ_g

Linear

1016

Na₂O

disodium monoxide

¹A₁

C_2v

1017

Na₂S

Sodium sulfide

1018

Na₂S

Sodium sulfide

1019

LiO₂

Lithium dioxide

1020

NaO₂

Sodium superoxide

1021

CCO

Dicarbon monoxide

³Σ

C_∞v

1022

CCO

Dicarbon monoxide

¹Π

C_∞v

1023

CNO^-

fulminate

¹Σ

C_∞v

1024

NCO

isocyanato radical

²Π

C_∞v

1025

NCO^-

cyanate

¹Σ

C_∞v

1026

SCN

thiocyanato radical

²Π

C_∞v

1027

SCN^-

thiocyanide anion

¹Σ

C_∞v

1028

BO₂

Boron dioxide

²A^'

D_∞h

1029

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1030

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1031

N₂O

Nitrous oxide

¹Σ

C_∞v

1032

N₂O^-

Nitrous oxide anion

²A^'

C_s

1033

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1034

NNS

Nitrogen sulfide

¹Σ

C_∞v

1035

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1036

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1037

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1038

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1039

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1040

OCS

Carbonyl sulfide

¹Σ

C_∞v

1041

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1042

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1043

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1044

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1045

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1046

TiO₂

Titanium dioxide

¹A₁

C_2v

1047

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1048

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1049

OCSe

Carbonyl selenide

¹Σ

C_∞v

1050

SCSe

Carbon sulfide selenide

1051

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1052

CSe₂

Carbon diselenide

¹A₁

D_∞h

1053

NO₂

Nitrogen dioxide

²A₁

C_2v

1054

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1055

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1056

NSO

sulfinyl amidogen

1057

PO₂

Phosphorus dioxide

²A₁

C_2v

1058

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1059

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1060

SNO

Nitrogen oxide sulfide

1061

AsO₂

Aresenic dioxide

²A₁

C_2v

1062

O₃

Ozone

¹A₁

C_s

1063

O₃^-

Ozone anion

²B₁

C_2v

1064

O₃⁺

Ozone cation

²A₁

C_2v

1065

SO₂

Sulfur dioxide

¹A₁

C_2v

1066

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1067

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1068

SSO

Disulfur monoxide

¹A^'

C_s

1069

S₃

Sulfur trimer

¹A₁

C_2v

1070

S₃

Sulfur trimer

1071

S₃^-

Sulfur trimer anion

²B₁

C_2v

1072

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1073

SeO₂

Selenium dioxide

¹A₁

C_2v

1074

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1075

HCCO

ketenyl radical

²Π

C_∞v

1076

HCCO

ketenyl radical

²A^"

C_s

1077

HCNO

fulminic acid

¹Σ

C_∞v

1078

HCNO

fulminic acid

¹A^'

C_s

1079

HNCO

Isocyanic acid

¹A^'

C_s

1080

HOCN

cyanic acid

¹A^'

C_s

1081

HNCS

Isothiocyanic acid

1082

HNCS

Isothiocyanic acid

1083

HSCN

thiocyanic acid

¹A^'

C_s

1084

HCO₂^-

formate anion

¹A₁

C_2v

1085

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1086

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1087

HCOO

formate neutral radical

²A^'

C_s

1088

HOCO

Hydrocarboxyl radical

¹A^'

cis

1089

HOCO

Hydrocarboxyl radical

¹A^'

trans

1090

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1091

HNO₂

Nitrous acid

¹A^'

C_s

1092

HNO₂⁺

nitrous acid cation

²A^'

C_s

1093

O₃H⁺

protonated ozone

¹A^'

C_s

1094

O₃H⁺

protonated ozone

1095

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1096

C₂H₂O

Oxirene

¹A₁

C_2v

1097

CH₂CO

Ketene

¹A₁

C_2v

1098

CH₂CO⁺

Ketene cation

²B₁

C_2v

1099

HCCOH

ethynol

¹A^'

C_s

1100

CH₂CS

Thioketene

1101

Be(OH)₂

Beryllium hydroxide

1102

Be(OH)₂

Beryllium hydroxide

1103

Be(OH)₂

Beryllium hydroxide

1104

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1105

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1106

NH₂NO

Nitrosamide

¹A

C₁

1107

CH₂O₂

Dioxirane

¹A₁

C_2v

1108

H₂COO

Dioxymethyl radical

²A^'

C_s

1109

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1110

HCOOH

Formic acid

¹A^'

C_s

1111

HCOOH

Formic acid

1112

H₂O₃

Hydrogen trioxide

¹A

C₂

1113

HSSSH

trisulfane

¹A

C₂

1114

HSSSH

trisulfane

¹A^'

C_s

1115

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1116

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1117

BH₃CO

Borane carbonyl

¹A₁

C_3v

1118

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1119

CH₂CHO

Vinyloxy radical

²A^"

C_s

1120

CH₂COH⁺

ketene, protonated

1121

CH₃CO

Acetyl radical

²A^'

C_s

1122

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1123

CH₂NOH

formaldoxime

¹A^'

C_s

1124

CH₃NO

nitrosomethane

¹A^'

C_s

1125

CHONH₂

formamide

¹A^'

Planar

1126

CHONH₂

formamide

¹A

Non-Planar

1127

CNOH₃

1,2-oxaziridine

¹A

C₁

1128

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1129

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1130

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1131

CHSNH₂

thioformamide

1132

NHCHSH

Methanimidothioic acid

1133

CH₂OOH

CH2OOH radical

²A

C₁

1134

CH₃OO

methylperoxy radical

²A^"

C_s

1135

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1136

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1137

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1138

C₂H₄O⁺

ethylene oxide cation

1139

CH₂CHOH

ethenol

¹A^'

C_s

1140

CH₃CHO

Acetaldehyde

¹A^'

C_s

1141

CH₃CHO⁺

acetaldehyde cation

1142

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1143

C₂H₄S

Thiirane

¹A₁

C_2v

1144

CH₂CHSH

Ethenethiol

1145

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1146

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1147

NH₂CHOH⁺

Formamide, O-protonated

1148

CH₂(OH)₂

methanediol

¹A

C₂

1149

CH₃OOH

Methyl peroxide

¹A

C₁

1150

CH₃SSH

Hydrogen methyl disulfide

1151

HSCH₂SH

Methanedithiol

1152

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1153

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1154

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1155

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1156

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1157

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1158

CH₃OCH₂

methoxymethyl radical

²A

C₁

1159

NH₂CH₂OH

aminomethanol

1160

CH₃CH₂OH

Ethanol

¹A^'

C_s

1161

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1162

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1163

CH₃CH₂SH

ethanethiol

¹A

C₁

1164

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1165

CH₃SCH₃⁺

dimethyl sulfide cation

1166

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1167

CuF₂

Copper difluoride

²Π_g

D_∞h

1168

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1169

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1170

FCN

Cyanogen fluoride

¹Σ

C_∞v

1171

ClCN

chlorocyanogen

¹Σ

C_∞v

1172

BrCN

Cyanogen bromide

¹Σ

C_∞v

1173

FBO

Boron monofluoride monoxide

1174

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1175

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1176

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1177

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1178

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1179

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1180

BeBr₂

Beryllium bromide

1181

CaBr₂

Calcium dibromide

1182

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1183

FCO

Carbonyl fluoride

²A^'

C_s

1184

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1185

ClCO

carbonyl monochloride

²A^'

C_s

1186

BF₂

Boron difluoride radical

²A₁

C_2v

1187

FNO

Nitrosyl fluoride

¹A^'

C_s

1188

ClNO

Nitrosyl chloride

¹A^'

C_s

1189

FNS

Thionitrosyl fluoride

¹A^'

C_s

1190

FSN

Thiazyl fluoride

¹A^'

C_s

1191

OPCl

Phosphorus oxychloride

1192

BrNO

Nitrosyl bromide

¹A^'

C_s

1193

CF₂

Difluoromethylene

¹A₁

D_∞h

1194

CF₂

Difluoromethylene

³B₁

C_2v

1195

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1196

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1197

CFCl

chlorofluoromethylene

¹A^'

C_s

1198

SiF₂

Silicon difluoride

¹A₁

C_2v

1199

SiF₂

Silicon difluoride

³B₁

C_2v

1200

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1201

CCl₂

dichloromethylene

¹A₁

C_2v

1202

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1203

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1204

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1205

GeF₂

Germanium difluoride

¹A₁

C_2v

1206

GeCl₂

Germanium dichloride

¹A₁

C_2v

1207

CBr₂

dibromomethylene

¹A₁

C_2v

1208

CBr₂

dibromomethylene

³B₁

C_2v

1209

FOO⁺

Fluorine dioxide cation

1210

ClOO

chloroperoxy radical

²A^"

C_s

1211

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1212

OClO

Chlorine dioxide

²B₁

D_∞h

1213

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1214

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1215

ClSO

Sulfur chloride oxide

²A^"

C_s

1216

ClS₂

Sulfur chloride

²A^"

C_s

1217

BrOO

Bromine dioxide

1218

OBrO

Bromine dioxide radical

²B₁

C_2v

1219

NF₂

Difluoroamino radical

²B₁

C_2v

1220

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1221

PF₂

Phosphorus difluoride

1222

PF₂⁺

Phosphorus difluoride cation

1223

FClO

chlorosyl fluoride

¹A^'

C_s

1224

F₂O

Difluorine monoxide

¹A₁

C_2v

1225

ClOF

Chlorine hypofluorite

¹A^'

C_s

1226

SF₂

sulfur difluoride

¹A₁

C_2v

1227

SF₂^-

sulfur difluoride anion

²A^'

C_s

1228

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1229

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1230

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1231

SCl₂

Sulfur dichloride

¹A₁

C_2v

1232

SeF₂

Selenium difluoride

1233

BrOCl

Bromine hypochlorite

¹A^'

C_s

1234

SeCl₂

Selenium Dichloride

1235

SBr₂

Sulfur dibromide

1236

SeBr₂

Selenium dibromide

1237

BrOBr

Bromine oxide

¹A₁

C_2v

1238

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1239

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1240

Br₃^-

tribromide anion

1241

SFCl

Sulfur chloride fluoride

1242

HCCF

Fluoroacetylene

¹Σ

C_∞v

1243

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1244

HCCCl

Chloroacetylene

¹Σ

C_∞v

1245

HCCBr

bromoacetylene

¹Σ

C_∞v

1246

HFCO

formyl fluoride

¹A^'

C_s

1247

HFCO⁺

formyl fluoride cation

²A^'

C_s

1248

COHCl

Formyl chloride

¹A^'

C_s

1249

COHBr

Formyl bromide

¹A^'

C_s

1250

BHF₂

Difluoroborane

¹A₁

C_2v

1251

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1252

CHCl₂

dichloromethyl radical

²B₁

C_2v

1253

CHCl₂

dichloromethyl radical

²A^'

C_s

1254

CHF₂

difluoromethyl radical

²A

C_s

1255

CHF₂⁺

difluoromethyl cation

1256

CHFCl

Chlorofluoromethyl radical

1257

CHFCl⁺

Chlorofluoromethyl cation

1258

CHCl₂⁺

dichloromethyl cation

1259

CHBr₂

dibromomethyl radical

1260

HOClO

Chlorous acid

¹A

C₁

1261

NHF₂

difluoramine

1262

NHCl₂

dichloroamine

1263

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1264

CH₂FCl

fluorochloromethane

¹A^'

C_s

1265

SiH₂F₂

difluorosilane

1266

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1267

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1268

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1269

CH₂Br₂

dibromomethane

¹A₁

C_2v

1270

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1271

CH₃MgBr

Methyl Magnesium Bromide

1272

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1273

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1274

C₂H₃Br

vinyl bromide

¹A^'

C_s

1275

CH₂FOH

fluoromethanol

1276

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1277

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1278

CHClCH₃

1-chloroethyl radical

²A

C₁

1279

C₂H₅F

fluoroethane

¹A^'

C_s

1280

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1281

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1282

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1283

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1284

C₄

Carbon tetramer

³Σ_g

D_∞h

1285

C₄

Carbon tetramer

1286

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1287

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1288

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1289

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1290

C₄H₄

cyclobutadiene

¹A_g

D_2h

1291

C₄H₄

Tetrahedrane

1292

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1293

C₄H₆

1-Methylcyclopropene

¹A

C₁

1294

C₄H₆

Cyclobutene

¹A₁

C_2v

1295

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1296

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1297

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1298

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1299

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1300

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1301

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1302

C₄H₈

methylcyclopropane

¹A^'

C_s

1303

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1304

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1305

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1306

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1307

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1308

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1309

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1310

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1311

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1312

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1313

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1314

Li₃N

trilithium nitride

¹A^'

D_3h

1315

Li₃N

trilithium nitride

¹A₁

C_3v

1316

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1317

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1318

P₄

Phosphorus tetramer

¹A₁

T_d

1319

As₄

Arsenic tetramer

¹A₁

T_d

1320

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1321

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1322

H₂CNCN

cyanamide, methylene

1323

HNCCNH

Ethenediimine

1324

C₃H₃N

acrylonitrile

¹A^'

C_s

1325

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1326

CH₃N₃

methyl azide

¹A^'

C_s

1327

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1328

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1329

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1330

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1331

CH₅N₃

Guanidine

¹A

C₁

1332

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1333

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1334

H₂NCHCHNH₂

diaminoethylene

1335

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1336

CH₆N₃⁺

guanidinium

¹A₁

D₃

1337

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1338

CH₇N₃

triaminomethane

1339

C₄H₈

cyclobutane

¹A₁

D_2d

1340

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1341

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1342

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1343

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1344

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1345

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1346

N(SiH₃)₃

trisilylamine

1347

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1348

(CH₃)₃NH⁺

protonated trimethyl amine

1349

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1350

K₂O₂

dipotassium dioxide

1351

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1352

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1353

ONNO

NO dimer

¹A_g

trans C2H

1354

ONNO

NO dimer

¹A₁

cis C2V

1355

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1356

CO₃^--

carbonate

¹A₁^'

D_3h

1357

CS₃^--

Carbonotrithioate

1358

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1359

NO₃^-

nitrate anion

¹A₁^'

D_3h

1360

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1361

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1362

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1363

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1364

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1365

SO₃^--

Sulfate dianion

1366

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1367

SeO₃

selenium trioxide

¹A₁^'

D_3h

1368

S₄

Sulfur tetramer

1369

S₄

Sulfur tetramer

1370

S₄

Sulfur tetramer

1371

HCO₃^-

bicarbonate anion

1372

HNO₃

Nitric acid

¹A^'

C_s

1373

HSO₃

Hydroxysulfonyl radical

²A

C₁

1374

NH₂NO₂

nitramide

¹A^'

C_s

1375

C₃H₂O

Propadienal

1376

C₃H₂O

Propadienal

1377

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1378

H₂CO₃

Carbonic acid

¹A₁

C_2v

1379

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1380

H₂SO₃

Sulfurous acid

¹A^'

C_s

1381

CH₃NCO

methylisocyante

1382

HOCH₂CN

cyanomethanol

1383

CH₃COO^-

acetate anion

¹A^'

eclipsed

1384

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1385

CH₃ONO

Methyl nitrite

¹A^'

C₁

1386

NH₂COOH

Carbamic acid

¹A^'

C_s

1387

NH₂COOH

Carbamic acid

¹A

C₁

1388

H₃BO₃

Boric acid

¹A^'

C_3h

1389

H₃AlO₃

Aluminum hydroxide

1390

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1391

C₃H₄O

allenol

¹A^'

C_s

1392

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1393

CH₂CHCHO

Acrolein

¹A^'

C_s

1394

CH₂CHCHO

Acrolein

1395

NH₂CONH₂

Urea

¹A

C₂

1396

NH₂CONH₂

Urea

¹A₁

C_2v

1397

NH₂CSNH₂

Thiourea

¹A

C₂

1398

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1399

CH₃COOH

Acetic acid

¹A^'

C_s

1400

CH₃OCHO

methyl formate

¹A^'

C_s

1401

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1402

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1403

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1404

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1405

CH₂C(OH)NH₂

1-amino vinyl alchohol

1406

CH₃C(OH)=NH

Ethaninidic acid

1407

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1408

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1409

CH₃CONH₂

Acetamide

¹A^'

C₁

1410

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1411

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1412

CH₃CSNH₂

Ethanethioamide

1413

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1414

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1415

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1416

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1417

C₃H₅OH

Cyclopropanol

¹A

C₁

1418

C₃H₆O

2-Propen-1-ol

¹A

C₁

1419

C₃H₆O

Acetone enol

¹A^'

C_s

1420

C₃H₆O

Oxetane

¹A₁

C_2v

1421

C₃H₆O

Oxetane

¹A^'

C_s

1422

C₃H₆O

Propylene oxide

¹A

C₁

1423

CH₃CH₂CHO

Propanal

¹A^'

C_s

1424

CH₃COCH₃

Acetone

¹A₁

C_2v

1425

CH₃COCH₃^-

acetone anion

²A^'

C_s

1426

C₃H₆S

Thietane

¹A^'

C_s

1427

C₃H₆S

Thiirane, methyl-

¹A

C₁

1428

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1429

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1430

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1431

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1432

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1433

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1434

C₃H₇OH

1-Propanol

¹A^'

C_s

1435

C₃H₇OH

1-Propanol

1436

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1437

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1438

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1439

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1440

Li₂F₂

Lithium fluoride dimer

1441

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1442

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1443

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1444

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1445

FNO₂

Nitryl fluoride

¹A₁

C_2v

1446

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1447

ClNO₂

Nitryl chloride

¹A₁

C_2v

1448

ClONO

chlorine nitrite

¹A^'

CS cis

1449

BrONO

Bromine nitrite

¹A^'

CS trans

1450

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1451

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1452

CF₂O

Carbonic difluoride

¹A₁

C_2v

1453

CF₂O⁺

Carbonic difluoride cation

1454

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1455

CCl₂O

Phosgene

¹A₁

C_2v

1456

Cl₂CS

Thiophosgene

¹A₁

C_2v

1457

COBr₂

Carbonic dibromide

¹A₁

C_2v

1458

BF₃

Borane, trifluoro-

¹A^'

D_3h

1459

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1460

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1461

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1462

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1463

BF₃⁺

boron trifluoride cation

1464

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1465

BClF₂

Chlorodifluoroborane

1466

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1467

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1468

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1469

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1470

BCl₃⁺

Boron Trichloride cation

1471

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1472

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1473

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1474

BBr₃

Boron tribromide

¹A₁^'

D_3h

1475

ClO₃^-

chlorate anion

¹A₁

C_3v

1476

CF₃

Trifluoromethyl radical

²A₁

C_3v

1477

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1478

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1479

CF₂Cl

difluorochloromethyl radical

1480

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1481

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1482

CFCl₂

dichlorofluoromethyl radical

1483

CCl₃

Trichloromethyl radical

²A₁

C₃

1484

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1485

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1486

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1487

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1488

CBr₃

tribromomethyl radical

1489

FOOF

Perfluoroperoxide

¹A

C₂

1490

ClO₂F

Chloryl fluoride

¹A^'

C_s

1491

F₂SO

Thionyl Fluoride

¹A^'

C_s

1492

ClOOCl

Dichlorine dioxide

¹A

C₂

1493

FSSF

Difluorodisulfane

¹A

C₂

1494

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1495

SOCl₂

thionyl chloride

¹A^'

C_s

1496

SSCl₂

Thiothionyl chloride

1497

SeOCl₂

selenium oxychloride

¹A^'

C_s

1498

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1499

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1500

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1501

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1502

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1503

NCl₃

nitrogen trichloride

¹A₁

C_3v

1504

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1505

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1506

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1507

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1508

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1509

ClSSCl

Disulfur dichloride

¹A

C₂

1510

SF₃

Sulfur trifluoride

²A^'

C_s

1511

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1512

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1513

BrF₃

Bromine trifluoride

¹A₁

C_2v

1514

HClO₃

Chloric Acid

¹A^'

C_s

1515

HClO₃

Chloric Acid

¹A

C₁

1516

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1517

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1518

SiHF₃

trifluorosilane

1519

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1520

CDCl₃

trichloromethane-d

¹A₁

C_3v

1521

CHCl₃

Chloroform

¹A₁

C_3v

1522

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1523

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1524

CHFClBr

fluorochlorobromomethane

¹A

C₁

1525

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1526

CHBr₂F

dibromofluoromethane

1527

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1528

CHBr₃

bromoform

¹A₁

C_3v

1529

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1530

AsF₃H⁺

Arsenic trifluoride, protonated

1531

C₂H₂F₂

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

¹A_g

C_2h

1532

C₂H₂F₂

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

¹A₁

C_2v

1533

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1534

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1535

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1536

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1537

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1538

CHClCHCl

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

¹A_g

C_2h

1539

CHClCHCl

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

¹A₁

C_2v

1540

CHBrCHBr

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

1541

CHBrCHBr

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

1542

CH₃COF

Acetyl fluoride

¹A^'

NULL

1543

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1544

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1545

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1546

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1547

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1548

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1549

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1550

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1551

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1552

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1553

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1554

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1555

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1556

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1557

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1558

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1559

CH₂CHCH₂F

Allyl Fluoride

1560

CH₂CHCH₂F

Allyl Fluoride

1561

CH₃CHCHF

trans-1-Fluoro-1-propene

1562

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1563

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1564

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1565

CH₂FCH₂OH

2-fluoroethanol

1566

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1567

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1568

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1569

CH₂FCH₂CH₃

1-Fluoropropane

1570

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1571

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1572

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1573

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1574

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1575

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1576

B₅H₉

pentaborane9

1577

C₅H₄

pentatetraene

1578

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1579

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1580

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1581

C₅H₆

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

¹A^'

C_s

1582

C₅H₆

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

¹A^'

C_s

1583

C₅H₆

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

¹A^'

C_s

1584

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1585

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1586

C₅H₆

Propellane

¹A₁

D_3h

1587

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1588

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1589

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1590

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1591

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1592

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1593

C₅H₈

1,4-Pentadiene

¹A

C₂

1594

C₅H₈

1-pentyne

¹A^'

C_s

1595

C₅H₈

Bicyclo[1.1.1]pentane

1596

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1597

C₅H₈

Cyclopentene

¹A^'

C_s

1598

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1599

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1600

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1601

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1602

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1603

C₅H₁₀

Cyclopentane

¹A

C₁

1604

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1605

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1606

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1607

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1608

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1609

C₅H₁₂

Pentane

¹A₁

C_2v

1610

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1611

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1612

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1613

C₃H₂N₂

Malononitrile

¹A₁

C_s

1614

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1615

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1616

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1617

C₄H₄N

pyrrolide radical

²A₂

C_2v

1618

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1619

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1620

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1621

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1622

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1623

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1624

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1625

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1626

C₄H₅N

Pyrrole

¹A₁

C_2v

1627

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1628

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1629

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1630

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1631

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1632

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1633

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1634

C₅H₈

Spiropentane

¹A₁

D_2d

1635

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1636

C₄H₉N

Pyrrolidine

¹A^'

C_s

1637

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1638

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1639

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1640

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1641

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1642

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1643

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1644

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1645

B₂O₃

diboron trioxide

1646

B₂O₃

diboron trioxide

1647

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1648

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1649

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1650

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1651

PO₄^---

phosphate

¹A₁

T_d

1652

SO₄^--

sulfate

¹A₁

T_d

1653

HOONO₂

peroxy nitric acid

¹A

C₁

1654

HSO₄^-

bisulfate anion

¹A^'

C_s

1655

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1656

CHOCOOH

oxo acetic acid

¹A^'

C_s

1657

CHOOCHO

diformyl ether

1658

H₂SO₄

Sulfuric acid

¹A

C₁

1659

H₂SeO₄

Selenic acid

¹A

C₂

1660

C₃H₃NO

Isoxazole

¹A^'

C_s

1661

C₃H₃NO

Oxazole

¹A^'

C_s

1662

C₃H₃NS

Thiazole

1663

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1664

H₃PO₄

Phosphoric Acid

¹A

C₃

1665

C₄H₄O

Furan

¹A₁

C₂

1666

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1667

C₄H₄S

Thiophene

¹A₁

C_2v

1668

C₄H₄Se

selenophene

1669

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1670

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1671

C₃H₄O₂

propanedial

¹A

C₁

1672

C₃H₄O₂

propenalol

¹A^'

C_s

1673

HOCHCCHOH

allenediol

¹A

C₂

1674

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1675

C₂H₄O₃

trioxolane124

¹A

C₂

1676

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1677

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1678

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1679

H₂NCH₂COOH

Glycine

¹A^'

C_s

1680

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1681

C₄H₆O

cis-2-butenal

¹A

C_s

1682

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1683

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1684

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1685

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1686

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1687

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1688

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1689

CH₂CHSCHCH₂

Divinyl sulfide

1690

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1691

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1692

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1693

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1694

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1695

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1696

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1697

C₃H₇NO

dimethylformamide

¹A^'

C_s

1698

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1699

C₄H₈O

Cyclobutanol

¹A^'

C₁

1700

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1701

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1702

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1703

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1704

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1705

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1706

C₃H₈O₂

Propylene glycol

¹A

C₁

1707

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1708

C₄H₁₀O

1-Butanol

¹A^'

C_s

1709

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1710

C₄H₁₀O

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

¹A

C₁

1711

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1712

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1713

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1714

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1715

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1716

C₄H₉SH

1-Butanethiol

1717

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1718

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1719

FNO₃

Fluorine nitrate

¹A^'

C_s

1720

ClONO₂

Chlorine nitrate

¹A^'

C_s

1721

BrONO₂

Bromine nitrate

¹A^'

C_s

1722

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1723

ClO₄^-

perchlorate anion

¹A₁

T_d

1724

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1725

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1726

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1727

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1728

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1729

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1730

CF₄

Carbon tetrafluoride

¹A₁

T_d

1731

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1732

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1733

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1734

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1735

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1736

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1737

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1738

CCl₄

Carbon tetrachloride

¹A₁

T_d

1739

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1740

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1741

CBrCl₂F

bromodichlorofluoromethane

1742

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1743

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1744

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1745

CBr₂ClF

dibromochlorofluoromethane

1746

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1747

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1748

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1749

CBr₄

Carbon tetrabromide

¹A₁

T_d

1750

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1751

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1752

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1753

SeF₄

Selenium tetrafluoride

1754

SCl₄

Sulfur tetrachloride

1755

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1756

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1757

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1758

HClO₄

perchloric acid

¹A

C_s

1759

HSO₃F

Fluorosulfonic acid

¹A

C₁

1760

CF₃OH

trifluoromethanol

¹A^'

C_s

1761

CH₂ClCCCl

1,3-dichloropropyne

1762

CHCl₂CCH

3,3-dichloropropyne

1763

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1764

CHCl₂CHO

dichloroacetaldehyde

1765

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1766

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1767

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1768

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1769

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1770

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1771

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1772

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1773

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1774

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1775

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1776

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1777

CH₂FCH₂CH₂F

1,3-difluoropropane

1778

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1779

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1780

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1781

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1782

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1783

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1784

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1785

CH₃CClCHCH₃

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

¹A^'

C_s

1786

CH₃CClCHCH₃

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

¹A^'

C_s

1787

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1788

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1789

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1790

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1791

C₂H₂N₂O

Furazan

1792

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1793

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1794

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1795

C₆H₄

Benzyne

¹A₁

C_2v

1796

C₆H₅

phenyl

²A₁

C_2v

1797

C₆H₅^-

phenyl anion

¹A₁

C_2v

1798

C₆H₆

Prismane

1799

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1800

C₆H₆

Benzvalene

¹A₁

C_2v

1801

C₆H₆

Dewar Benzene

1802

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1803

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1804

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1805

C₆H₈

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

¹A^'

C_2h

1806

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1807

C₆H₈

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

¹A_g

D_2h

1808

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1809

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1810

C₆H₁₀

cyclohexene

¹A

C₂

1811

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1812

C₆H₁₂

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

¹A^'

C_s

1813

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1814

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1815

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1816

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1817

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1818

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1819

C₆H₁₂

Cyclohexane

¹A

twist boat

1820

C₆H₁₂

hex-1-ene

¹A^'

C_s

1821

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1822

N₃P₃

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

1823

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1824

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1825

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1826

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1827

B₃N₃H₆

borazine

¹A₁^'

D_3h

1828

C₆H₆

Fulvene

¹A₁

C_2v

1829

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1830

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1831

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1832

C₅H₁₁N

Piperidine

¹A^'

NH axial

1833

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1834

C₂O₄^--

oxalate anion

¹A₁

D_2d

1835

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1836

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1837

C₃H₂O₃

vinylene carbonate

1838

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1839

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1840

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1841

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1842

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1843

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1844

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1845

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1846

C₅H₆O

2H-Pyran

1847

C₅H₆O

2-methylfuran

¹A^'

C_s

1848

C₅H₆O

3-Methylfuran

¹A^'

C_s

1849

C₅H₆O

Pentadienal

1850

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1851

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1852

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1853

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1854

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1855

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1856

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1857

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1858

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1859

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1860

C₃H₇ONO

Propyl nitrite

¹A

C₁

1861

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1862

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1863

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1864

C₅H₈O

Cyclopentanone

¹A

C₂

1865

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1866

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1867

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1868

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1869

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1870

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1871

C₅H₁₀O

Pentanal

¹A^'

C₁

1872

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1873

C₅H₁₂O

3-Pentanol

¹A

C₁

1874

C₄F₂

difluorobutadiyne

1875

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1876

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1877

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1878

C₂ClF₃

Ethene, chlorotrifluoro-

1879

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1880

CFClCClF

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

¹A_G

C_2h

1881

CFClCFCl

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

¹A₁

C_2v

1882

C₂Br₄

tetrabromoethene

1883

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1884

SiF₅^-

silicon pentafluoride anion

1885

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1886

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1887

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1888

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1889

SF₅

Sulfur pentafluoride

²A₁

C_4v

1890

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1891

BrF₅

bromine pentafluoride

¹A₁

C_4v

1892

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1893

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1894

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1895

CHFClCHClF

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

¹A_G

C_i

1896

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1897

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1898

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1899

CHFClCHFCl

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

¹A

C₂

1900

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1901

CHCl₂CHCl₂

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

1902

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1903

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1904

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1905

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1906

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1907

C₄H₈O₂

Butanoic acid

¹A

C₁

1908

C₆H₅CH₂

benzyl radical

²B₁

C_s

1909

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1910

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1911

C₇H₈

Norbornadiene

¹A₁

C_2v

1912

C₇H₁₂

Norbornane

¹A₁

C_2v

1913

C₇H₁₄

cycloheptane

¹A

C₂

1914

C₇H₁₆

2-methylhexane

¹A

C₁

1915

C₇H₁₆

heptane

¹A₁

C_2v

1916

CH(CN)₃

tricyanomethane

1917

HN=C=C(CN)₂

Dicyanoketenimine

1918

C₆H₅NH₂

aniline

¹A^'

C_s

1919

C₆H₁₃N

cyclohexanamine

¹A

C₁

1920

C₆H₁₅N

triethylamine

¹A

C₃

1921

N₂O₅

Dinitrogen pentoxide

C₂

1922

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1923

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1924

C₅H₄O₂

furfural

¹A^'

OCCO cis

1925

C₅H₄O₂

furfural

¹A^'

OCCO trans

1926

C₆H₅OH

phenol

¹A^'

C_s

1927

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1928

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1929

C₅H₈O₂

Acetylacetone

¹A

C₂

1930

C₇H₁₀

Norbornene

1931

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1932

C₆H₁₂O

Oxepane

1933

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1934

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1935

F₂CCCF₂

tetrafluoroallene

1936

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1937

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1938

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1939

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1940

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1941

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1942

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1943

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1944

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1945

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1946

C₆H₅Br

bromobenzene

¹A₁

C_2v

1947

C₈H₆

Calicene

¹A₁

C_2v

1948

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1949

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1950

C₈H₆

Pentalene

¹A_g

C_2h

1951

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1952

C₈H₈

cubane

¹A_1G

O_h

1953

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1954

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1955

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1956

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1957

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1958

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1959

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1960

S₄N₄

Tetrasulfur tetranitride

1961

S₈

Octasulfur

¹A₁

D_4d

1962

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1963

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1964

C₆H₅OCH₃

Anisole

¹A^'

C_s

1965

C₅H₉NO₂

Proline

¹A

C₁

1966

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1967

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1968

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1969

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1970

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1971

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1972

CF₂ClCF₂Cl

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

¹A_g

C_2h

1973

CF₂ClCFCl₂

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

¹A

C₁

1974

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1975

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1976

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1977

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1978

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1979

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1980

C₆H₄Cl₂

1,4-dichlorobenzene

1981

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1982

C₉H₈

Indene

¹A^'

C_s

1983

C₉H₈

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

¹A₁

D_2d

1984

C₉H₂₀

Nonane

¹A₁

C_2v

1985

C(CN)₄

tetracyanomethane

¹A₁

T_d

1986

C₅H₄N₄

purine

¹A

C_s

1987

C₈H₇N

Indole

¹A^'

C_s

1988

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1989

C₆H₅COOH

benzoic acid

¹A^'

C_s

1990

CH₃COC₆H₅

acetophenone

¹A

C₁

1991

C₃Cl₃N₃

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

¹A₁^'

D_3h

1992

C₃F₆

hexafluoropropene

1993

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1994

C₈H₁₈O

1-Octanol

1995

C₁₀H₈

Azulene

¹A₁

C_2v

1996

C₁₀H₈

naphthalene

¹A_g

D_2h

1997

C₁₀H₁₀

bullvalene

1998

C₁₀H₁₆

adamantane

¹A₁

T_d

1999

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2000

C₁₀H₂₂

Decane

¹A_G

C_2h

2001

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2002

C₄F₆

perfluorobutadiene

¹A

C₂

2003

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2004

C₃F₈

perfluoropropane

¹A₁

C_2v

2005

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2006

C₁₂H₈

biphenylene

¹A_g

D_2h

2007

C₁₂H₁₀

biphenyl

¹A

D₂

2008

C₁₂H₁₀

Heptalene

¹A

C₂

2009

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2010

S₂F₁₀

disulphur decafluoride

2011

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2012

C₁₄H₁₄

Bibenzyl

¹A

C₂

2013

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2014

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2015

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2016

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2017

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	CuH	Copper monohydride	cuh
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	Ti^-	Titanium atom anion	ti-
8	Ti⁺	Titanium atom cation	ti+
9	Sn	Tin atom	sn
10	Sn⁺	Tin cation	sn+
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	SbH₃	Stibine	sbh3
15	Cr	Chromium atom	cr
16	Te	Tellurium atom	te
17	Te⁺	Tellurium atom cation	te+
18	TeH	Telluryl radical	teh
19	H₂Te	Hydrogen Telluride	h2te
20	Mn	Manganese atom	mn
21	I	Iodine atom	iodine
22	I^-	Iodine atom anion	iodine-
23	I⁺	Iodine atom cation	iodine+
24	HI	Hydrogen iodide	hi
25	HI⁺	Hydrogen iodide cation	hi+
26	H₂I⁺	Iodonium	h2i+
27	Fe	Iron atom	fe
28	Xe	Xenon atom	xe
29	XeH⁺	Xenon, protonated	xeh+
30	Co	Cobalt atom	cobalt
31	Ni	Nickel atom	ni
32	Cu₂	Copper diatomic	cu2
33	BC⁺	boron monocarbide cation	bc+
34	TiN	Titanium mononitride	tin
35	SbN	Antimony nitride	sbn
36	LiO^-	lithium oxide anion	lio-
37	NaO^-	sodium oxide anion	nao-
38	MgO^-	magnesium oxide anion	mgo-
39	CSe⁺	Carbon monoselenide cation	cse+
40	TeO	Tellurium monoxide	teo
41	Te₂	Tellurium diatomic	te2
42	H₂ONH₃	Water Ammonia Dimer	h2onh3
43	LiI	Lithium Iodide	lii
44	NaI	Sodium Iodide	nai
45	KI	Potassium Iodide	ki
46	ZnF^-	Zinc monofluoride anion	znf-
47	ZnF⁺	Zinc monofluoride cation	znf+
48	AlI	Aluminum monoiodide	ali
49	SbF	Antimony monofluoride	sbf
50	SbCl	Antimony monochloride	sbcl
51	IO	Iodine monoxide	io
52	ClF^-	clorine monofluoride anion	clf-
53	IF	Iodine monofluoride	if
54	ICl	Iodine monochloride	icl
55	IBr	Iodine monobromide	ibr
56	I₂	Iodine diatomic	i2
57	I₂⁺	Iodine diatomic cation	i2+
58	HOI	Hypoiodous acid	hoi
59	FHF	Hydrogen difluoride	fhf
60	CH₃I	methyl iodide	ch3i
61	SiH₃I	Silyl Iodide	sih3i
62	CuCN	Copper cyanide	cucn
63	HCNN	diazomethyl radical	hcnn
64	NH₂BHNH₂	diaminoborane	nh2bhnh2
65	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
66	SCTe	Carbon sulfide Telluride	scte
67	TeO₂	Tellurium Dioxide	teo2
68	CS₂H⁺	Carbon disulfide, protonated	cs2h+
69	HNNO	nitrosoazane	hnno
70	CH₃CO^-	Acetyl anion	ch3co-
71	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
72	H₂OH₂CO	water formaldehyde dimer	h2oh2co
73	CH₃OHH₂O	methanol water dimer	ch3ohh2o
74	H₂OCH₃OH	water methanol dimer	h2och3oh
75	ICN	Cyanogen iodide	icn
76	INO	Nitrosyl iodide	ino
77	I₃^-	triiodide	i3-
78	CH₂FI	fluoroiodomethane	ch2fi
79	CH₂ClI	chloroiodomethane	ch2cli
80	CH₂BrI	bromoiodomethane	ch2bri
81	CH₂I₂	Diiodomethane	ch2i2
82	CH₂CHF⁺	fluoroethene cation	ch2chf+
83	C₂H₃I	Vinyl iodide	c2h3i
84	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
85	C₂H₅I	Ethyl iodide	c2h5i
86	XeF₂	Xenon difluoride	xef2
87	B(CH₃)₃	trimethylborane	bme3
88	SiH(CH₃)₃	trimethylsilane	trimsi
89	C₃H₇N	Azetidine	azet
90	Li₂O₂	dilithium dioxide	li2o2
91	TeO₃	Tellurium trioxide	teo3
92	C₂H₂CO	cyclopropenone	c2h2co
93	HCCCHO	2-propynal	hcccho
94	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
95	H₂CS₃	thiocarbonic acid	h2cs3
96	C₂H₃NO	Nitrosoethylene	c2h3no
97	C₃H₄O	2-Propyn-1-ol	c107197
98	C₃H₄O	Methylketene	c6004440
99	NH₂CONH₂⁺	Urea cation	urea+
100	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
101	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
102	HCOOHH₂O	Formic acid water dimer	hcoohh2o
103	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
104	CH₃SOCH₃	Dimethyl sulfoxide	dmso
105	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
106	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
107	Na₂F₂	Sodium Fluoride Dimer	na2f2
108	AlBr₃	Aluminum Bromide	albr3
109	ClO₃	Chlorine trioxide	clo3
110	BrO₃^-	Bromate anion	bro3-
111	SbF₃	Antimony Trifluoride	sbf3
112	SbCl₃	Antimony Trichloride	sbcl3
113	AsBr₃	Arsenic tribromide	asbr3
114	NI₃	Nitrogen triiodide	ni3
115	PI₃	Phosphorus triiodide	pi3
116	IF₃	iodone trifluoride	if3
117	CHF₂I	difluoroiodomethane	chf2i
118	CHFClI	fluorochloroiodomethane	chfcli
119	CHCl₂I	dichloroiodomethane	chcl2i
120	CHI₃	Iodoform	chi3
121	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
122	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
123	CH₂CFCH₃	2-fluoropropene	2fpro
124	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
125	C₅H₇	1,3-pentadienyl radical	pdyl
126	C₅H₈	2,3-Pentadiene	c591968
127	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
128	C₂H₃N₃	1H-1,2,4-Triazole	c288880
129	C₄H₅N	2H-pyrrole	pyrrole2
130	C₄H₅N	3H-pyrrole	pyrrole3
131	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
132	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
133	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
134	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
135	C₄H₄O⁺	Furan cation	furan+
136	C₃H₄O₂	2-Propenoic acid	propenoic2
137	CH₂CHCONH₂	Acrylamide	c79061
138	CH₅N₃S	Hydrazinecarbothioamide	c79196
139	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
140	C₃H₇NO	Propanamide	propanam
141	C₄H₈O	Furan, tetrahydro-	thf
142	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
143	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
144	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
145	C₄H₁₀O⁺	1-Butanol cation	butanol1+
146	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
147	CCl₄⁺	Carbon tetrachloride cation	ccl4+
148	CF₃I	trifluoroiodomethane	cf3i
149	CCl₃I	trichloroiodomethane	ccl3i
150	CFClBrI	fluorochlorobromoiodomethane	cfclbri
151	CF₂I₂	difluorodiiodomethane	cf2i2
152	CCl₂I₂	dichlorodiiodomethane	ccl2i2
153	CBr₃I	tribromoiododmethane	cbr3i
154	GeBr₄	Germanium tetrabromide	gebr4
155	CI₄	tetraiodomethane	ci4
156	SiI₄	silicon tetraiodide	sii4
157	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
158	CHClCCHCl	1,3-dichloroallene	chclcchcl
159	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
160	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
161	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
162	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
163	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
164	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
165	C₄H₉F	1-fluorobutane	butaf1
166	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
167	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
168	XeF₄	Xenon tetrafluoride	xef4
169	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
170	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
171	C₆H₆	2,4-Hexadiyne	hexadiyne
172	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
173	C₆H₆⁺	Benzene cation	c6h6+
174	C₆H₈	(E)-hexa-1,3,5-triene	c821078
175	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
176	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
177	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
178	C₆H₈	3-Methylenecyclopentene	c930267
179	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
180	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
181	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
182	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
183	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
184	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
185	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
186	C₆H₁₀	1-Hexyne	hexyne1
187	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
188	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
189	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
190	C₆H₁₀	2-Hexyne	c764352
191	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
192	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
193	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
194	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
195	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
196	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
197	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
198	C₆H₁₂	3-methylenepentane	c760214
199	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
200	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
201	C₆H₁₂	Cyclopentane, methyl-	c96377
202	C₆H₁₂	Ethylcyclobutane	c4806615
203	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
204	C₆H₁₄	Hexane	hexane
205	C₆H₁₄	Pentane, 2-methyl-	penta2
206	C₆H₁₄	Pentane, 3-methyl-	penta3
207	C₄N₂	2-Butynedinitrile	c4n2
208	C₃H₃N₃	1,3,5-Triazine	triazine135
209	CH₃N₅	5-Aminotetrazole	c4418615
210	C₄H₄N₂	1,3-Diazine	diazine13
211	C₄H₄N₂	Pyridazine	pyridazine
212	C₄H₄N₂	Succinonitrile	c110612
213	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
214	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
215	C₅H₅N	E-2,4-pentadienenitrile	bdcn
216	C₅H₅N	Pyridine	pyridine
217	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
218	C₅H₇N	(E)-2-Pentenenitrile	c26294984
219	C₅H₇N	(E)-3-Pentenenitrile	c16529661
220	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
221	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
222	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
223	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
224	C₅H₉N	Pentanenitrile	c110598
225	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
226	C₅H₁₁N	Cyclopentanamine	cypentam
227	C₄H₁₂N₂	1,2-Butanediamine	c4426486
228	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
229	Li₂CO₃	Lithium Carbonate	li2co3
230	C₄H₄O₂	2(5H)-Furanone	furanone
231	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
232	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
233	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
234	C₂H₄O₄	Formic acid dimer	fadimer
235	C₄H₅NO	3-Methylisoxazole	isox3m
236	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
237	C₄H₅NS	4-Methylthiazole	c693958
238	C₅H₆S	Thiophene, 2-methyl-	c554143
239	C₅H₆S	Thiophene, 3-methyl-	c616444
240	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
241	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
242	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
243	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
244	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
245	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
246	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
247	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
248	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
249	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
250	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
251	C₄H₇NO	Methacrylamide	c79390
252	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
253	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
254	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
255	NH₂COOC₂H₅	Urethane	urethane
256	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
257	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
258	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
259	NH₂CONHC₂H₅	Urea, ethyl-	c625525
260	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
261	C₄H₈O₂	1,4-Dioxane	dioxan14
262	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
263	C₄H₈OS	s-Ethyl thioacetate	c625605
264	C₃H₈O₃	1,2,3-Propanetriol	glycerin
265	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
266	C₄H₉NO	Butanamide	c541355
267	C₄H₉NO	Propanamide, 2-methyl-	c563837
268	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
269	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
270	C₅H₁₀O	2-Pentanone	mpk
271	C₅H₁₀O	Cyclopentanol	c96413
272	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
273	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
274	C₅H₁₀S	Cyclopentanethiol	c1679078
275	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
276	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
277	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
278	C₄H₁₀O₂	1,3-Butanediol	budiol13
279	C₄H₁₀O₂	1,4-Butanediol	budiol14
280	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
281	C₄H₁₀OS	Diethyl sulfoxide	c70291
282	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
283	C₄H₁₁NO	Diethylhydroxylamine	c3710847
284	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
285	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
286	C₅H₁₂O	1-Pentanol	pentanol1
287	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
288	C₅H₁₂O	2-Pentanol	peol2
289	C₅H₁₂O	Butane, 1-methoxy-	meobu
290	C₅H₁₂O	Propane, 1-ethoxy-	proet
291	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
292	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
293	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
294	C₅H₁₂S	1-Pentanethiol	c110667
295	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
296	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
297	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
298	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
299	C₅H₁₂S	Ethyl propyl sulfide	c4110503
300	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
301	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
302	CF₃CN	Acetonitrile, trifluoro-	cf3cn
303	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
304	C₂F₄	Tetrafluoroethylene	c2f4
305	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
306	C₂FCl₃	fluorotrichloroethene	c2fcl3
307	C₂Cl₄	Tetrachloroethylene	c2cl4
308	SbCl₅	Antimony pentachloride	sbcl5
309	IF₅	pentafluoroiodine	if5
310	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
311	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
312	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
313	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
314	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
315	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
316	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
317	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
318	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
319	C₆H₅CH₃	toluene	toluene
320	C₇H₈	cycloheptatriene	cht
321	C₇H₈	Quadricyclane	qucy
322	C₇H₁₆	3-methylhexane	hex3m
323	C₆H₇N	2-Methylpyridine	mp
324	C₅H₅NO	2(1H)-Pyridinone	c72762006
325	C₅H₅NO	2(3H)-Pyridinone	c9000048
326	C₅H₅NO	2(5H)-Pyridinone	c9000037
327	C₅H₅NO	2-Pyridinol	c109104
328	C₅H₅NO	3(2H)-Pyridinone	c9000004
329	C₅H₅NO	3(4H)-Pyridinone	c9000026
330	C₅H₅NO	3(6H)-Pyridinone	c9000015
331	C₅H₅NO	3-Pyridinol	c109002
332	C₅H₅NO	4(1H)-Pryidinone	c9000060
333	C₅H₅NO	4(3H)-Pryidinone	c9000059
334	C₅H₅NO	4-Pyridinol	c626642
335	C₆H₆O	2,4-Cyclohexadienone	c24599573
336	C₆H₅SH	Benzenethiol	phsh
337	C₄H₈O₂S	Sulfolane	sulfolane
338	CH(C₂H₃)₃	trivinyl methane	tvm
339	C₆H₁₂O	hexanal	c6h12o
340	CF₃COCl	trifluoroacetyl chloride	cf3cocl
341	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
342	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
343	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
344	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
345	C₈H₈	cyclooctatetraene	cot
346	CH₃C₆H₄CH₃	meta-xylene	mxylene
347	CH₃C₆H₄CH₃	paraxylene	pxylene
348	C₈H₁₆	cyclooctane	cyclooct
349	C₈H₁₈	Octane	c8h18
350	C₄O₄^--	squarate dianion	c4o4--
351	C₄H₄N₂O₂	Uracil	uracil
352	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
353	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
354	IF₇	Iodine heptafluoride	if7
355	C₆H₄F₂	metadifluorobenzene	mdfb
356	C₉H₁₂	n-propyl benzene	prbz
357	Fe(CO)₅	Iron pentacarbonyl	ipc
358	Fe(C₅H₅)₂	ferrocene	fecp2
359	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
360	C₁₂H₈	Acenaphthylene	acenaph
361	C₆F₆	hexafluorobenzene	c6f6
362	C₁₃H₁₀	Fluorene	fluorene
363	C₁₄H₁₀	Phenanthrene	phenanthrene
364	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

CuH

Copper monohydride

cuh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

BC⁺

boron monocarbide cation

bc+

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

LiO^-

lithium oxide anion

lio-

NaO^-

sodium oxide anion

nao-

MgO^-

magnesium oxide anion

mgo-

CSe⁺

Carbon monoselenide cation

cse+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

H₂ONH₃

Water Ammonia Dimer

h2onh3

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

ClF^-

clorine monofluoride anion

clf-

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂FI

fluoroiodomethane

ch2fi

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂I₂

Diiodomethane

ch2i2

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₂H₃NO

Nitrosoethylene

c2h3no

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

100

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

101

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

102

HCOOHH₂O

Formic acid water dimer

hcoohh2o

103

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

104

CH₃SOCH₃

Dimethyl sulfoxide

dmso

105

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

106

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

107

Na₂F₂

Sodium Fluoride Dimer

na2f2

108

AlBr₃

Aluminum Bromide

albr3

109

ClO₃

Chlorine trioxide

clo3

110

BrO₃^-

Bromate anion

bro3-

111

SbF₃

Antimony Trifluoride

sbf3

112

SbCl₃

Antimony Trichloride

sbcl3

113

AsBr₃

Arsenic tribromide

asbr3

114

NI₃

Nitrogen triiodide

ni3

115

PI₃

Phosphorus triiodide

pi3

116

IF₃

iodone trifluoride

if3

117

CHF₂I

difluoroiodomethane

chf2i

118

CHFClI

fluorochloroiodomethane

chfcli

119

CHCl₂I

dichloroiodomethane

chcl2i

120

CHI₃

Iodoform

chi3

121

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

122

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

123

CH₂CFCH₃

2-fluoropropene

2fpro

124

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

125

C₅H₇

1,3-pentadienyl radical

pdyl

126

C₅H₈

2,3-Pentadiene

c591968

127

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

128

C₂H₃N₃

1H-1,2,4-Triazole

c288880

129

C₄H₅N

2H-pyrrole

pyrrole2

130

C₄H₅N

3H-pyrrole

pyrrole3

131

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

132

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

133

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

134

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

135

C₄H₄O⁺

Furan cation

furan+

136

C₃H₄O₂

2-Propenoic acid

propenoic2

137

CH₂CHCONH₂

Acrylamide

c79061

138

CH₅N₃S

Hydrazinecarbothioamide

c79196

139

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

140

C₃H₇NO

Propanamide

propanam

141

C₄H₈O

Furan, tetrahydro-

thf

142

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

143

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

144

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

145

C₄H₁₀O⁺

1-Butanol cation

butanol1+

146

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

147

CCl₄⁺

Carbon tetrachloride cation

ccl4+

148

CF₃I

trifluoroiodomethane

cf3i

149

CCl₃I

trichloroiodomethane

ccl3i

150

CFClBrI

fluorochlorobromoiodomethane

cfclbri

151

CF₂I₂

difluorodiiodomethane

cf2i2

152

CCl₂I₂

dichlorodiiodomethane

ccl2i2

153

CBr₃I

tribromoiododmethane

cbr3i

154

GeBr₄

Germanium tetrabromide

gebr4

155

CI₄

tetraiodomethane

ci4

156

SiI₄

silicon tetraiodide

sii4

157

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

158

CHClCCHCl

1,3-dichloroallene

chclcchcl

159

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

160

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

161

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

162

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

163

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

164

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

165

C₄H₉F

1-fluorobutane

butaf1

166

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

167

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

168

XeF₄

Xenon tetrafluoride

xef4

169

C₆H₄

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

c6h4e

170

C₆H₄

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

c6h4z

171

C₆H₆

2,4-Hexadiyne

hexadiyne

172

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

173

C₆H₆⁺

Benzene cation

c6h6+

174

C₆H₈

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

c821078

175

C₆H₈

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

hexatri135

176

C₆H₈

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

hetr234c

177

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

178

C₆H₈

3-Methylenecyclopentene

c930267

179

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

180

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

181

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

182

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

183

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

184

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

185

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

186

C₆H₁₀

1-Hexyne

hexyne1

187

C₆H₁₀

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

hexdi24ee

188

C₆H₁₀

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

hexdi24ez

189

C₆H₁₀

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

hexdi24zz

190

C₆H₁₀

2-Hexyne

c764352

191

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

192

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

193

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

194

C₆H₁₂

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

dmcb12t

195

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

196

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

197

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

198

C₆H₁₂

3-methylenepentane

c760214

199

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

200

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

201

C₆H₁₂

Cyclopentane, methyl-

c96377

202

C₆H₁₂

Ethylcyclobutane

c4806615

203

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

204

C₆H₁₄

Hexane

hexane

205

C₆H₁₄

Pentane, 2-methyl-

penta2

206

C₆H₁₄

Pentane, 3-methyl-

penta3

207

C₄N₂

2-Butynedinitrile

c4n2

208

C₃H₃N₃

1,3,5-Triazine

triazine135

209

CH₃N₅

5-Aminotetrazole

c4418615

210

C₄H₄N₂

1,3-Diazine

diazine13

211

C₄H₄N₂

Pyridazine

pyridazine

212

C₄H₄N₂

Succinonitrile

c110612

213

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

214

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

215

C₅H₅N

E-2,4-pentadienenitrile

bdcn

216

C₅H₅N

Pyridine

pyridine

217

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

218

C₅H₇N

(E)-2-Pentenenitrile

c26294984

219

C₅H₇N

(E)-3-Pentenenitrile

c16529661

220

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

221

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

222

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

223

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

224

C₅H₉N

Pentanenitrile

c110598

225

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

226

C₅H₁₁N

Cyclopentanamine

cypentam

227

C₄H₁₂N₂

1,2-Butanediamine

c4426486

228

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

229

Li₂CO₃

Lithium Carbonate

li2co3

230

C₄H₄O₂

2(5H)-Furanone

furanone

231

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

232

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

233

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

234

C₂H₄O₄

Formic acid dimer

fadimer

235

C₄H₅NO

3-Methylisoxazole

isox3m

236

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

237

C₄H₅NS

4-Methylthiazole

c693958

238

C₅H₆S

Thiophene, 2-methyl-

c554143

239

C₅H₆S

Thiophene, 3-methyl-

c616444

240

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

241

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

242

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

243

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

244

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

245

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

246

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

247

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

248

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

249

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

250

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

251

C₄H₇NO

Methacrylamide

c79390

252

C₄H₇NO

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

c1120645

253

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

254

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

255

NH₂COOC₂H₅

Urethane

urethane

256

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

257

C₅H₈O

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

c1487156

258

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

259

NH₂CONHC₂H₅

Urea, ethyl-

c625525

260

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

261

C₄H₈O₂

1,4-Dioxane

dioxan14

262

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

263

C₄H₈OS

s-Ethyl thioacetate

c625605

264

C₃H₈O₃

1,2,3-Propanetriol

glycerin

265

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

266

C₄H₉NO

Butanamide

c541355

267

C₄H₉NO

Propanamide, 2-methyl-

c563837

268

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

269

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

270

C₅H₁₀O

2-Pentanone

mpk

271

C₅H₁₀O

Cyclopentanol

c96413

272

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

273

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

274

C₅H₁₀S

Cyclopentanethiol

c1679078

275

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

276

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

277

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

278

C₄H₁₀O₂

1,3-Butanediol

budiol13

279

C₄H₁₀O₂

1,4-Butanediol

budiol14

280

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

281

C₄H₁₀OS

Diethyl sulfoxide

c70291

282

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

283

C₄H₁₁NO

Diethylhydroxylamine

c3710847

284

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

285

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

286

C₅H₁₂O

1-Pentanol

pentanol1

287

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

288

C₅H₁₂O

2-Pentanol

peol2

289

C₅H₁₂O

Butane, 1-methoxy-

meobu

290

C₅H₁₂O

Propane, 1-ethoxy-

proet

291

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

292

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

293

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

294

C₅H₁₂S

1-Pentanethiol

c110667

295

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

296

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

297

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

298

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

299

C₅H₁₂S

Ethyl propyl sulfide

c4110503

300

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

301

C₅H₁₂S

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

c6163640

302

CF₃CN

Acetonitrile, trifluoro-

cf3cn

303

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

304

C₂F₄

Tetrafluoroethylene

c2f4

305

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

306

C₂FCl₃

fluorotrichloroethene

c2fcl3

307

C₂Cl₄

Tetrachloroethylene

c2cl4

308

SbCl₅

Antimony pentachloride

sbcl5

309

IF₅

pentafluoroiodine

if5

310

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

311

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

312

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

313

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

314

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

315

C₄H₈Cl₂

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

c2211678

316

C₄H₈Cl₂

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

c4028562

317

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

318

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

319

C₆H₅CH₃

toluene

320

C₇H₈

cycloheptatriene

cht

321

C₇H₈

Quadricyclane

qucy

322

C₇H₁₆

3-methylhexane

hex3m

323

C₆H₇N

2-Methylpyridine

324

C₅H₅NO

2(1H)-Pyridinone

c72762006

325

C₅H₅NO

2(3H)-Pyridinone

c9000048

326

C₅H₅NO

2(5H)-Pyridinone

c9000037

327

C₅H₅NO

2-Pyridinol

c109104

328

C₅H₅NO

3(2H)-Pyridinone

c9000004

329

C₅H₅NO

3(4H)-Pyridinone

c9000026

330

C₅H₅NO

3(6H)-Pyridinone

c9000015

331

C₅H₅NO

3-Pyridinol

c109002

332

C₅H₅NO

4(1H)-Pryidinone

c9000060

333

C₅H₅NO

4(3H)-Pryidinone

c9000059

334

C₅H₅NO

4-Pyridinol

c626642

335

C₆H₆O

2,4-Cyclohexadienone

c24599573

336

C₆H₅SH

Benzenethiol

phsh

337

C₄H₈O₂S

Sulfolane

sulfolane

338

CH(C₂H₃)₃

trivinyl methane

tvm

339

C₆H₁₂O

hexanal

c6h12o

340

CF₃COCl

trifluoroacetyl chloride

cf3cocl

341

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

342

CF₃CHCl₂

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

cf3chcl2

343

CHCl₂CClF₂

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

chcl2cclf2

344

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

345

C₈H₈

cyclooctatetraene

cot

346

CH₃C₆H₄CH₃

meta-xylene

mxylene

347

CH₃C₆H₄CH₃

paraxylene

pxylene

348

C₈H₁₆

cyclooctane

cyclooct

349

C₈H₁₈

Octane

c8h18

350

C₄O₄^--

squarate dianion

c4o4--

351

C₄H₄N₂O₂

Uracil

uracil

352

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

353

CF₃CCl₃

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

cf3ccl3

354

IF₇

Iodine heptafluoride

if7

355

C₆H₄F₂

metadifluorobenzene

mdfb

356

C₉H₁₂

n-propyl benzene

prbz

357

Fe(CO)₅

Iron pentacarbonyl

ipc

358

Fe(C₅H₅)₂

ferrocene

fecp2

359

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

360

C₁₂H₈

Acenaphthylene

acenaph

361

C₆F₆

hexafluorobenzene

c6f6

362

C₁₃H₁₀

Fluorene

fluorene

363

C₁₄H₁₀

Phenanthrene

phenanthrene

364

C₁₈H₁₂

Tetracene

tetracene

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