CCCBDB List of Species with completed calculations

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List of which calculations are completed at CISD /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	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄^-	Methane anion	²A₁	C_3v
161	CH₄⁺	Methane cation	²B₁	C_2v
162	CH₄⁺	Methane cation	²T₂	T_d
163	CH₄⁺	Methane cation	²B₂	D_2d
164	CHD₃	methane-d3	¹A₁	C_3v
165	SiH₂D₂	silane-d2
166	SiH₄	Silane	¹A₁	T_d
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	NH	Imidogen	³Σ^-	C_∞v
181	NH	Imidogen	¹Σ⁺	C_∞v
182	NH^-	Imidogen anion	²Π	C_∞v
183	NH⁺	imidogen cation	²Π	C_∞v
184	PH	phosphorus monohydride	³Σ^-	C_∞v
185	PH	phosphorus monohydride	¹Δ	C_∞v
186	PH^-	phosphorus monohydride anion	²Π	C_∞v
187	PH⁺	phosphorus monohydride cation	²Π	C_∞v
188	AsH	Arsenic monohydride	³Σ	C_∞v
189	AsH	Arsenic monohydride	¹Σ	C_∞v
190	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
191	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
201	ND₃	Ammonia-d3	¹A₁	C_3v
202	NH₃	Ammonia	¹A₁	C_3v
203	NH₃^-	Ammonia anion	²A₁	C_3v
204	NH₃⁺	ammonia cation	²A₂^"	D_3h
205	PH₃	Phosphine	¹A₁	C_3v
206	PH₃⁺	Phosphine cation	²A₁	C_3v
207	AsH₃	Arsine	¹A₁	C_3v
208	AsH₃⁺	Arsine cation	²A₁	C_3v
209	AsH₄⁺	Arsonium
210	NH₄	Ammonium radical
211	NH₄⁺	ammonium cation	¹A₁	T_d
212	PH₄	Phosphoranyl radical
213	PH₄⁺	phosphonium cation
214	O	Oxygen atom	³S	K_h
215	O^-	Oxygen atom anion	²P	K_h
216	O⁺	Oxygen atom cation	⁴S	K_h
217	S	Sulfur atom	³P	K_h
218	S	Sulfur atom
219	S^-	Sulfur atom anion	²P	K_h
220	S⁺	Sulfur atom cation	⁴S	K_h
221	Se	Selenium atom	³P	K_h
222	Se^-	Selenium atom anion	²P	K_h
223	Se⁺	Selenium atom cation	⁴S	K_h
224	DO	Hydroxyl-d	²Π	C_∞v
225	OH	Hydroxyl radical	²Π	C_∞v
226	OH^-	hydroxide anion	¹Σ	C_∞v
227	OH⁺	hydoxyl cation	³Σ	C_∞v
228	OH⁺	hydoxyl cation	¹Σ	C_∞v
229	DS	Mercapto-d	²Π	C_∞v
230	HS	Mercapto radical	²Π	C_∞v
231	HS^-	mercapto anion	¹Σ	C_∞v
232	HS⁺	sulfur monohydride cation	³Σ	C_∞v
233	CrH	Chromium hydride	⁶Σ	C_∞v
234	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
235	HSe	Selenium monohydride	²Π	C_∞v
236	HSe^-	selenium monohydride anion	¹Σ	C_∞v
237	HSe⁺	selenium monohydride cation	³Σ	C_∞v
238	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
239	D₂O	Deuterium oxide	¹A₁	C_2v
240	H₂O	Water	¹A₁	C_2v
241	H₂O^-	water anion	²A₁	C_2v
242	H₂O^-	water anion	²A^'	C_s
243	H₂O⁺	water cation	²B₁	C_2v
244	HDO	Water-d1	¹A₁	C_2v
245	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
246	H₂S	Hydrogen sulfide	¹A₁	C_2v
247	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
248	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
249	H₂Se	Hydrogen selenide	¹A₁	C_2v
250	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
251	H₃O⁺	hydronium cation	¹A₁	C_3v
252	H₃S⁺	Sulfonium cation	¹A₁	C_3v
253	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
254	F	Fluorine atom	²P	K_h
255	F^-	Fluorine atom anion	¹S	K_h
256	F⁺	Fluorine atom cation	³S	K_h
257	F⁺	Fluorine atom cation	¹D	K_h
258	Cl	Chlorine atom	²P	K_h
259	Cl^-	Chlorine atom anion	¹S	K_h
260	Cl⁺	Chlorine atom cation	³P	K_h
261	Cl⁺	Chlorine atom cation	¹D	K_h
262	Br	Bromine atom	²P	K_h
263	Br^-	Bromine atom anion	¹S	K_h
264	Br⁺	Bromine atom cation	³P	K_h
265	DF	Hydrofluoric acid-d	¹Σ	C_∞v
266	HF	Hydrogen fluoride	¹Σ	C_∞v
267	HF^-	hydrogen fluoride anion	²Σ	C_∞v
268	HF⁺	hydrogen fluoride cation	²Π	C_∞v
269	DCl	Hydrochloric acid-d	¹Σ	C_∞v
270	HCl	Hydrogen chloride	¹Σ	C_∞v
271	HCl^-	hydrogen chloride anion	²Σ	C_∞v
272	HCl⁺	hydrogen chloride cation	²Π	C_∞v
273	HBr	hydrogen bromide	¹Σ	C_∞v
274	HBr^-	hydrogen bromide anion	²Σ	C_∞v
275	HBr⁺	hydrogen bromide cation	²Π	C_∞v
276	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
277	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
278	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
279	Ne	Neon atom	¹S	K_h
280	Ne	Neon atom
281	Ne^-	Neon atom anion	²S	K_h
282	Ne⁺	Neon atom cation	²P	K_h
283	Ar	Argon atom	¹S	K_h
284	Ar^-	Argon atom anion	²S	K_h
285	Ar⁺	Argon atom cation	²P	K_h
286	Kr	Krypton atom	¹S	K_h
287	Kr⁺	Krypton cation	²P	K_h
288	HeLi⁺	Helium Lithium cation
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	NaLi	lithium sodium	¹Σ	C_∞v
295	NaLi⁺	lithium sodium cation	²Σ	C_∞v
296	LiK	Lithium Potassium	¹Σ	C_∞v
297	Na₂	Sodium diatomic	¹Σ_g	D_∞h
298	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
299	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
300	NaK	Sodium Potassium	¹Σ	C_∞v
301	NaK⁺	Sodium Potassium diatomic cation		1
302	K₂	Potassium diatomic	¹Σ_g	D_∞h
303	Cu₂	Copper diatomic	¹Σ_g	D_∞h
304	LiBe	Lithium Beryllium	²Σ	C_∞v
305	LiMg	Lithium magnesium	²Σ	C_∞v
306	NaBe	Sodium Beryllium	²Σ	C_∞v
307	NaMg	Sodium Magnesium	²Σ	C_∞v
308	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
309	Be₂	Beryllium diatomic	³Π_g	D_∞h
310	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
311	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
312	BeMg	Beryllium Magnesium	¹Σ	C_∞v
313	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
314	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
315	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
316	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
317	LiB	Lithium boride	³Π	C_∞v
318	LiAl	Lithium Aluminum
319	NaAl	Sodium aluminum	¹Σ	C_∞v
320	BeB	Beryllium monoboride	²Π	C_∞v
321	B₂	Boron diatomic	³Σ_g	D_∞h
322	B₂	Boron diatomic	¹Σ_g	D_∞h
323	B₂	Boron diatomic	⁵Σ_u	D_∞h
324	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
325	B₂⁺	Boron diatomic cation	²Π	D_∞h
326	BAl	Boron Aluminum	³Σ	C_∞v
327	Al₂	Aluminum diatomic	³Σ_g	D_∞h
328	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
329	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
330	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
331	BGa	Boron Gallium	³Σ	C_∞v
332	AlGa	Aluminum Gallium	³Σ	C_∞v
333	AlGa	Aluminum Gallium	¹Σ	C_∞v
334	Ga₂	Gallium diatomic	³P_iu
335	HBBH	Diborane(2)	³Σ_G	D_∞h
336	LiBH₄	Lithium borohydride	¹A₁	C_3v
337	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
338	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
339	B₂H₆	Diborane	¹A_g	D_2h
340	B₂H₆⁺	Diborane cation
341	Al₂H₆	dialane	¹A_G	D_2h
342	Ga₂H₆	digallane	¹A_G	D_2h
343	LiC	Lithium Carbide	⁴Σ	C_∞v
344	BeC	Beryllium Carbide	³Σ^-	C_∞v
345	BeC	Beryllium Carbide
346	CaC	Calcium monocarbide
347	BC	boron monocarbide	⁴Σ^-	C_∞v
348	BC	boron monocarbide	²Π	C_∞v
349	BC^-	boron monocarbide anion	³Π_u	C_∞v
350	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
351	BC⁺	boron monocarbide cation	³Σ	C_∞v
352	BC⁺	boron monocarbide cation	¹Σ	C_∞v
353	AlC	Aluminum carbide	⁴Σ	C_∞v
354	BSi	Boron silicide	⁴Σ	C_∞v
355	BSi	Boron silicide	²Σ	C_∞v
356	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
357	C₂	Carbon diatomic	³Π_u	D_∞h
358	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
359	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
360	C₂⁺	carbon diatomic cation	²Π	D_∞h
361	SiC	silicon monocarbide	³Σ	C_∞v
362	SiC	silicon monocarbide	¹Σ	C_∞v
363	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
364	Si₂	Silicon diatomic	³Σ_g	D_∞h
365	Si₂	Silicon diatomic	¹Σ_g	D_∞h
366	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
367	Si₂⁺	silcon diatomic cation	²Π	D_∞h
368	GeC	Germanium monocarbide	¹Σ	C_∞v
369	GeC	Germanium monocarbide
370	SiGe	Silicon Germanium
371	Ge₂	Germanium diatomic	³Σ_g	D_∞h
372	C₂H	Ethynyl radical	²Σ	C_∞v
373	C₂H^-	Ethynyl anion	¹Σ	C_∞v
374	C₂H⁺	Ethynyl cation	³Π	C_∞v
375	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
376	ZnCH₂	Zinc methylene	³B₁	C_2v
377	ZnCH₂	Zinc methylene	¹A^'	C_s
378	C₂H₂	Acetylene	¹Σ_g	D_∞h
379	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
380	C₂H₂⁺	acetylene cation
381	CCH₂	vinylidene	¹A₁	C_2v
382	CCH₂	vinylidene	³B₂	C_2v
383	H₂CC^-	vinylidene anion
384	HCCH^-	acetylene anion
385	HCCH^-	acetylene anion
386	Si₂H₂	disilyne
387	Si₂H₂	disilyne
388	Si₂H₂	disilyne
389	Si₂H₂	disilyne
390	CH₃Li	methyl lithium	¹A₁	C_3v
391	CuCH₃	monomethyl copper	¹A₁	C_3v
392	ZnCH₃	Zinc monomethyl	²A₁	C_3v
393	CH₂BH	methyleneborane	¹A₁	C_2v
394	C₂H₃	vinyl	²A^'	C_s
395	C₂H₃^-	vinyl anion	¹A^'	C_s
396	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
397	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
398	C₂H₄	Ethylene	¹A_g	D_2h
399	C₂H₄^-	Ethylene anion	²B_2g	D_2h
400	C₂H₄^-	Ethylene anion	²A_g	C_2h
401	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
402	C₂H₄⁺	Ethylene cation	²B₃	D₂
403	CH₃CH	methylmethylene	³A^"	C_s
404	CH₂SiH₂	silaethylene	¹A₁	C_2v
405	Si₂H₄	Disilene
406	Si₂H₄	Disilene
407	Si₂H₄	Disilene
408	CH₃BH₂	methylborane	¹A^'	C_s
409	C₂H₅	Ethyl radical	²A^'	C_s
410	C₂H₅^-	Ethyl anion	¹A^'	C_s
411	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
412	C₂H₆	Ethane	¹A_1g	D_3d
413	C₂H₆	Ethane	¹A₁^'	D_3h
414	C₂H₆⁺	ethane cation	²B_g	C_2h
415	C₂H₆⁺	ethane cation	²A_g	C_i
416	CH₃SiH₃	methyl silane	¹A₁	C₃
417	Si₂H₆	disilane	¹E_u	D_3d
418	GeH₃CH₃	methyl germane	¹A₁	C_3v
419	C₂H₇⁺	Ethane, protonated	¹A	C₂
420	LiN	Lithium Nitride	³Σ	C_∞v
421	LiN	Lithium Nitride	¹Σ	C_∞v
422	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
423	LiP	Lithium monophosphide
424	LiP	Lithium monophosphide
425	BeN	Beryllium mononitride	⁴Σ	C_∞v
426	BeN	Beryllium mononitride	²Π	C_∞v
427	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
428	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
429	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
430	MgN	Magnesium Nitride
431	MgN	Magnesium Nitride
432	BN^-	boron nitride anion	²Σ	C_∞v
433	AlN^-	aluminum mononitride anion	²Σ	C_∞v
434	AlN⁺	aluminum mononitride cation	²Π	C_∞v
435	BP	Boron monophosphide	³Π	C_∞v
436	BP	Boron monophosphide	¹Σ	C_∞v
437	AlP	Aluminum monophosphide	³Σ	C_∞v
438	AlP	Aluminum monophosphide	³Π	C_∞v
439	AlP	Aluminum monophosphide	¹Σ	C_∞v
440	GaN	Gallium mononitride	³Π	C_∞v
441	GaN	Gallium mononitride	¹Σ	C_∞v
442	GaP	Gallium monophosphide	³Σ	C_∞v
443	GaP	Gallium monophosphide	¹Σ	C_∞v
444	GaAs	Gallium arsenide	³Π
445	GaAs	Gallium arsenide	¹Σ
446	BN	boron nitride	³Π	C_∞v
447	BN	boron nitride	¹Σ	C_∞v
448	BN⁺	boron nitride cation	²Π	C_∞v
449	AlN	Aluminum nitride	³Π_i	C_∞v
450	AlN	Aluminum nitride	¹Σ	C_∞v
451	CN	Cyano radical	²Σ	C_∞v
452	CN^-	cyanide anion	¹Σ	C_∞v
453	CN⁺	Cyano cation	¹Σ	C_∞v
454	CP	Carbon monophosphide	²Σ	C_∞v
455	CP^-	carbon monophosphide anion	¹Σ	C_∞v
456	CP⁺	carbon monophosphide cation	³Σ	C_∞v
457	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
458	SiN	Silicon nitride	²Σ	C_∞v
459	SiN^-	silicon mononitride anion	¹Σ	C_∞v
460	SiN⁺	silicon mononitride cation	³Π	C_∞v
461	SiP	Silicon monophosphide	²Π	C_∞v
462	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
463	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
464	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
465	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
466	N₂	Nitrogen diatomic
467	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
468	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
469	PN	Phosphorus mononitride	¹Σ	C_∞v
470	PN^-	phosphorus nitride anion	²Π	C_∞v
471	PN⁺	phosphorus nitride cation	²Π	C_∞v
472	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
473	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
474	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
475	AsN	Arsenic mononitride	¹Σ	C_∞v
476	AsP	Arsenic monophosphide	¹Σ	C_∞v
477	As₂	Arsenic diatomic	¹Σ_g	D_∞h
478	HNB	hydrogen nitrogen boron	²Σ	C_∞v
479	HNC	hydrogen isocyanide	¹Σ	C_∞v
480	HCN	Hydrogen cyanide	¹Σ	C_∞v
481	HCN^-	Hydrogen cyanide anion	²A^'	C_s
482	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
483	HNC⁺	hydrogen isocyanide cation
484	HCP	Phosphaethyne	¹Σ	C_∞v
485	HCP⁺	Phosphaethyne cation
486	NNH	Dinitrogen monohydride	²A^'	C_s
487	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
488	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
489	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
490	LiNH₂	lithium amide
491	HBNH	Boranimine	¹Σ	C_∞v
492	CNH₂	Aminomethylidyne radical	²B₂	C_2v
493	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
494	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
495	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
496	HCNH	methyleneazane	²A^'	CS cis
497	HCNH	methyleneazane	²A^'	CS trans
498	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
499	H₂NN	Isodiazene
500	N₂H₂	(E)-diazene	¹A_g	C_2h

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

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

100

BH₃⁺

boron trihydride cation

²B₂

C_2v

101

BH₃⁺

boron trihydride cation

C_2v

102

AlH₃

aluminum trihydride

¹A₁^'

D_3h

103

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

104

AlH₃^-

aluminum trihydride anion

C_3v

105

AlH₃⁺

aluminum trihydride cation

²E

D_3h

106

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

107

ScH₃

Scandium trihydride

¹A₁^'

D_3h

108

ScH₃

Scandium trihydride

¹A₁

C_3v

109

GaH₃

Gallium trihydride

¹A₁^'

D_3h

110

BH₄

borohydride

²B₂

C_2v

111

BH₄^-

borohydride anion

¹A₁

T_d

112

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

113

Carbon atom

³P₀

K_h

114

Carbon atom

³P₁

K_h

115

C^-

Carbon atom anion

⁴S

K_h

116

C^-

Carbon atom anion

²D

K_h

117

C⁺

Carbon atom cation

²P

K_h

118

Silicon atom

³P

K_h

119

Silicon atom

¹S

K_h

120

Si^-

Silicon atom anion

⁴S

K_h

121

Si⁺

Silicon atom cation

²P

K_h

122

Titanium atom

³F

K_h

123

Germanium atom

³P

K_h

124

Ge^-

Germanium anion

⁴S

K_h

125

Ge⁺

Germanium cation

²P

K_h

126

Methylidyne

²Π_1/2

C_∞v

127

Methylidyne

⁴Σ^-

C_∞v

128

CH^-

methylidyne anion

³Σ

C_∞v

129

CH⁺

Methylidyne cation

¹Σ

C_∞v

130

SiH

Silylidyne

²Π

C_∞v

131

SiH^-

silicon monohydride anion

³Σ

C_∞v

132

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

133

GeH

germylidene

²Π

C_∞v

134

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

135

CH₂

Methylene

³B₁

C_2v

136

CH₂

Methylene

³Σ_G

D_∞h

137

CH₂

Methylene

¹A₁

C_2v

138

CH₂^-

methylene anion

²B₁

C_2v

139

CH₂⁺

methylene cation

²A₁

C_2v

140

CH₂⁺

methylene cation

²Π

D_∞h

141

SiH₂

silicon dihydride

¹A₁

C_2v

142

SiH₂

silicon dihydride

³B₁

C_2v

143

SiH₂^-

silicon dihydride anion

²B₁

C_2v

144

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

145

GeH₂

germylene

¹A₁

C_2v

146

GeH₂^-

germylene anion

²B₁

C_2v

147

CH₃

Methyl radical

²A₁

D_3h

148

CH₃^-

methyl anion

¹A₁

C_3v

149

CH₃⁺

methyl cation

¹A₁^'

D_3h

150

SiH₃

Silyl radical

²A₁

C_3v

151

SiH₃^-

Silyl anion

¹A₁

C_3v

152

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

153

GeH₃

Germyl radical

²A₁

C_3v

154

GeH₃⁺

germyl cation

¹A₁^'

D_3h

155

CD₄

methane-d4

¹A₁

T_d

156

CH₂D₂

methane-d2

¹A₁

C_2v

157

CH₃D

methane-d

¹A₁

C_3v

158

CH₄

Methane

¹A₁

T_d

159

CH₄^-

Methane anion

²A₁

T_d

160

CH₄^-

Methane anion

²A₁

C_3v

161

CH₄⁺

Methane cation

²B₁

C_2v

162

CH₄⁺

Methane cation

²T₂

T_d

163

CH₄⁺

Methane cation

²B₂

D_2d

164

CHD₃

methane-d3

¹A₁

C_3v

165

SiH₂D₂

silane-d2

166

SiH₄

Silane

¹A₁

T_d

167

GeH₄

Germane

¹A₁

T_d

168

SiH₅⁺

Silane, protonated

169

Nitrogen atom

⁴S

K_h

170

N^-

Nitrogen atom anion

³S

K_h

171

N⁺

Nitrogen atom cation

³P

K_h

172

Phosphorus atom

⁴S

K_h

173

P^-

Phosphorus atom anion

³P

K_h

174

P⁺

Phosphorus atom cation

³P

K_h

175

Vanadium atom

⁴F

K_h

176

V⁺

Vanadium atom cation

⁵D

K_h

177

Arsenic atomic

⁴S

K_h

178

As^-

Arsenic anion

³P

K_h

179

As⁺

Arsenic cation

³P

K_h

180

Imidogen

³Σ^-

C_∞v

181

Imidogen

¹Σ⁺

C_∞v

182

NH^-

Imidogen anion

²Π

C_∞v

183

NH⁺

imidogen cation

²Π

C_∞v

184

phosphorus monohydride

³Σ^-

C_∞v

185

phosphorus monohydride

¹Δ

C_∞v

186

PH^-

phosphorus monohydride anion

²Π

C_∞v

187

PH⁺

phosphorus monohydride cation

²Π

C_∞v

188

AsH

Arsenic monohydride

³Σ

C_∞v

189

AsH

Arsenic monohydride

¹Σ

C_∞v

190

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

191

ND₂

Amidogen-d2

²B₁

C_2v

192

NH₂

Amino radical

²B₁

C_2v

193

NH₂^-

amino anion

¹A₁

C_2v

194

NH₂⁺

Amino cation

³B₁

C_2v

195

NH₂⁺

Amino cation

¹A₁

C_2v

196

PH₂

Phosphino radical

²B₁

C_2v

197

PH₂^-

Phosphino anion

¹A₁

C_2v

198

PH₂⁺

Phosphino cation

¹A₁

C_2v

199

AsH₂

Arsenic dihydride

²A₁

C_2v

200

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

201

ND₃

Ammonia-d3

¹A₁

C_3v

202

NH₃

Ammonia

¹A₁

C_3v

203

NH₃^-

Ammonia anion

²A₁

C_3v

204

NH₃⁺

ammonia cation

²A₂^"

D_3h

205

PH₃

Phosphine

¹A₁

C_3v

206

PH₃⁺

Phosphine cation

²A₁

C_3v

207

AsH₃

Arsine

¹A₁

C_3v

208

AsH₃⁺

Arsine cation

²A₁

C_3v

209

AsH₄⁺

Arsonium

210

NH₄

Ammonium radical

211

NH₄⁺

ammonium cation

¹A₁

T_d

212

PH₄

Phosphoranyl radical

213

PH₄⁺

phosphonium cation

214

Oxygen atom

³S

K_h

215

O^-

Oxygen atom anion

²P

K_h

216

O⁺

Oxygen atom cation

⁴S

K_h

217

Sulfur atom

³P

K_h

218

Sulfur atom

219

S^-

Sulfur atom anion

²P

K_h

220

S⁺

Sulfur atom cation

⁴S

K_h

221

Selenium atom

³P

K_h

222

Se^-

Selenium atom anion

²P

K_h

223

Se⁺

Selenium atom cation

⁴S

K_h

224

Hydroxyl-d

²Π

C_∞v

225

Hydroxyl radical

²Π

C_∞v

226

OH^-

hydroxide anion

¹Σ

C_∞v

227

OH⁺

hydoxyl cation

³Σ

C_∞v

228

OH⁺

hydoxyl cation

¹Σ

C_∞v

229

Mercapto-d

²Π

C_∞v

230

Mercapto radical

²Π

C_∞v

231

HS^-

mercapto anion

¹Σ

C_∞v

232

HS⁺

sulfur monohydride cation

³Σ

C_∞v

233

CrH

Chromium hydride

⁶Σ

C_∞v

234

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

235

HSe

Selenium monohydride

²Π

C_∞v

236

HSe^-

selenium monohydride anion

¹Σ

C_∞v

237

HSe⁺

selenium monohydride cation

³Σ

C_∞v

238

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

239

D₂O

Deuterium oxide

¹A₁

C_2v

240

H₂O

Water

¹A₁

C_2v

241

H₂O^-

water anion

²A₁

C_2v

242

H₂O^-

water anion

²A^'

C_s

243

H₂O⁺

water cation

²B₁

C_2v

244

HDO

Water-d1

¹A₁

C_2v

245

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

246

H₂S

Hydrogen sulfide

¹A₁

C_2v

247

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

248

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

249

H₂Se

Hydrogen selenide

¹A₁

C_2v

250

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

251

H₃O⁺

hydronium cation

¹A₁

C_3v

252

H₃S⁺

Sulfonium cation

¹A₁

C_3v

253

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

254

Fluorine atom

²P

K_h

255

F^-

Fluorine atom anion

¹S

K_h

256

F⁺

Fluorine atom cation

³S

K_h

257

F⁺

Fluorine atom cation

¹D

K_h

258

Chlorine atom

²P

K_h

259

Cl^-

Chlorine atom anion

¹S

K_h

260

Cl⁺

Chlorine atom cation

³P

K_h

261

Cl⁺

Chlorine atom cation

¹D

K_h

262

Bromine atom

²P

K_h

263

Br^-

Bromine atom anion

¹S

K_h

264

Br⁺

Bromine atom cation

³P

K_h

265

Hydrofluoric acid-d

¹Σ

C_∞v

266

Hydrogen fluoride

¹Σ

C_∞v

267

HF^-

hydrogen fluoride anion

²Σ

C_∞v

268

HF⁺

hydrogen fluoride cation

²Π

C_∞v

269

DCl

Hydrochloric acid-d

¹Σ

C_∞v

270

HCl

Hydrogen chloride

¹Σ

C_∞v

271

HCl^-

hydrogen chloride anion

²Σ

C_∞v

272

HCl⁺

hydrogen chloride cation

²Π

C_∞v

273

HBr

hydrogen bromide

¹Σ

C_∞v

274

HBr^-

hydrogen bromide anion

²Σ

C_∞v

275

HBr⁺

hydrogen bromide cation

²Π

C_∞v

276

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

277

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

278

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

279

Neon atom

¹S

K_h

280

Neon atom

281

Ne^-

Neon atom anion

²S

K_h

282

Ne⁺

Neon atom cation

²P

K_h

283

Argon atom

¹S

K_h

284

Ar^-

Argon atom anion

²S

K_h

285

Ar⁺

Argon atom cation

²P

K_h

286

Krypton atom

¹S

K_h

287

Kr⁺

Krypton cation

²P

K_h

288

HeLi⁺

Helium Lithium cation

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

NaLi

lithium sodium

¹Σ

C_∞v

295

NaLi⁺

lithium sodium cation

²Σ

C_∞v

296

LiK

Lithium Potassium

¹Σ

C_∞v

297

Na₂

Sodium diatomic

¹Σ_g

D_∞h

298

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

299

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

300

NaK

Sodium Potassium

¹Σ

C_∞v

301

NaK⁺

Sodium Potassium diatomic cation

302

K₂

Potassium diatomic

¹Σ_g

D_∞h

303

Cu₂

Copper diatomic

¹Σ_g

D_∞h

304

LiBe

Lithium Beryllium

²Σ

C_∞v

305

LiMg

Lithium magnesium

²Σ

C_∞v

306

NaBe

Sodium Beryllium

²Σ

C_∞v

307

NaMg

Sodium Magnesium

²Σ

C_∞v

308

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

309

Be₂

Beryllium diatomic

³Π_g

D_∞h

310

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

311

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

312

BeMg

Beryllium Magnesium

¹Σ

C_∞v

313

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

314

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

315

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

316

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

317

LiB

Lithium boride

³Π

C_∞v

318

LiAl

Lithium Aluminum

319

NaAl

Sodium aluminum

¹Σ

C_∞v

320

BeB

Beryllium monoboride

²Π

C_∞v

321

B₂

Boron diatomic

³Σ_g

D_∞h

322

B₂

Boron diatomic

¹Σ_g

D_∞h

323

B₂

Boron diatomic

⁵Σ_u

D_∞h

324

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

325

B₂⁺

Boron diatomic cation

²Π

D_∞h

326

BAl

Boron Aluminum

³Σ

C_∞v

327

Al₂

Aluminum diatomic

³Σ_g

D_∞h

328

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

329

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

330

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

331

BGa

Boron Gallium

³Σ

C_∞v

332

AlGa

Aluminum Gallium

³Σ

C_∞v

333

AlGa

Aluminum Gallium

¹Σ

C_∞v

334

Ga₂

Gallium diatomic

³P_iu

335

HBBH

Diborane(2)

³Σ_G

D_∞h

336

LiBH₄

Lithium borohydride

¹A₁

C_3v

337

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

338

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

339

B₂H₆

Diborane

¹A_g

D_2h

340

B₂H₆⁺

Diborane cation

341

Al₂H₆

dialane

¹A_G

D_2h

342

Ga₂H₆

digallane

¹A_G

D_2h

343

LiC

Lithium Carbide

⁴Σ

C_∞v

344

BeC

Beryllium Carbide

³Σ^-

C_∞v

345

BeC

Beryllium Carbide

346

CaC

Calcium monocarbide

347

boron monocarbide

⁴Σ^-

C_∞v

348

boron monocarbide

²Π

C_∞v

349

BC^-

boron monocarbide anion

³Π_u

C_∞v

350

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

351

BC⁺

boron monocarbide cation

³Σ

C_∞v

352

BC⁺

boron monocarbide cation

¹Σ

C_∞v

353

AlC

Aluminum carbide

⁴Σ

C_∞v

354

BSi

Boron silicide

⁴Σ

C_∞v

355

BSi

Boron silicide

²Σ

C_∞v

356

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

357

C₂

Carbon diatomic

³Π_u

D_∞h

358

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

359

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

360

C₂⁺

carbon diatomic cation

²Π

D_∞h

361

SiC

silicon monocarbide

³Σ

C_∞v

362

SiC

silicon monocarbide

¹Σ

C_∞v

363

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

364

Si₂

Silicon diatomic

³Σ_g

D_∞h

365

Si₂

Silicon diatomic

¹Σ_g

D_∞h

366

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

367

Si₂⁺

silcon diatomic cation

²Π

D_∞h

368

GeC

Germanium monocarbide

¹Σ

C_∞v

369

GeC

Germanium monocarbide

370

SiGe

Silicon Germanium

371

Ge₂

Germanium diatomic

³Σ_g

D_∞h

372

C₂H

Ethynyl radical

²Σ

C_∞v

373

C₂H^-

Ethynyl anion

¹Σ

C_∞v

374

C₂H⁺

Ethynyl cation

³Π

C_∞v

375

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

376

ZnCH₂

Zinc methylene

³B₁

C_2v

377

ZnCH₂

Zinc methylene

¹A^'

C_s

378

C₂H₂

Acetylene

¹Σ_g

D_∞h

379

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

380

C₂H₂⁺

acetylene cation

381

CCH₂

vinylidene

¹A₁

C_2v

382

CCH₂

vinylidene

³B₂

C_2v

383

H₂CC^-

vinylidene anion

384

HCCH^-

acetylene anion

385

HCCH^-

acetylene anion

386

Si₂H₂

disilyne

387

Si₂H₂

disilyne

388

Si₂H₂

disilyne

389

Si₂H₂

disilyne

390

CH₃Li

methyl lithium

¹A₁

C_3v

391

CuCH₃

monomethyl copper

¹A₁

C_3v

392

ZnCH₃

Zinc monomethyl

²A₁

C_3v

393

CH₂BH

methyleneborane

¹A₁

C_2v

394

C₂H₃

vinyl

²A^'

C_s

395

C₂H₃^-

vinyl anion

¹A^'

C_s

396

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

397

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

398

C₂H₄

Ethylene

¹A_g

D_2h

399

C₂H₄^-

Ethylene anion

²B_2g

D_2h

400

C₂H₄^-

Ethylene anion

²A_g

C_2h

401

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

402

C₂H₄⁺

Ethylene cation

²B₃

D₂

403

CH₃CH

methylmethylene

³A^"

C_s

404

CH₂SiH₂

silaethylene

¹A₁

C_2v

405

Si₂H₄

Disilene

406

Si₂H₄

Disilene

407

Si₂H₄

Disilene

408

CH₃BH₂

methylborane

¹A^'

C_s

409

C₂H₅

Ethyl radical

²A^'

C_s

410

C₂H₅^-

Ethyl anion

¹A^'

C_s

411

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

412

C₂H₆

Ethane

¹A_1g

D_3d

413

C₂H₆

Ethane

¹A₁^'

D_3h

414

C₂H₆⁺

ethane cation

²B_g

C_2h

415

C₂H₆⁺

ethane cation

²A_g

C_i

416

CH₃SiH₃

methyl silane

¹A₁

C₃

417

Si₂H₆

disilane

¹E_u

D_3d

418

GeH₃CH₃

methyl germane

¹A₁

C_3v

419

C₂H₇⁺

Ethane, protonated

¹A

C₂

420

LiN

Lithium Nitride

³Σ

C_∞v

421

LiN

Lithium Nitride

¹Σ

C_∞v

422

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

423

LiP

Lithium monophosphide

424

LiP

Lithium monophosphide

425

BeN

Beryllium mononitride

⁴Σ

C_∞v

426

BeN

Beryllium mononitride

²Π

C_∞v

427

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

428

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

429

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

430

MgN

Magnesium Nitride

431

MgN

Magnesium Nitride

432

BN^-

boron nitride anion

²Σ

C_∞v

433

AlN^-

aluminum mononitride anion

²Σ

C_∞v

434

AlN⁺

aluminum mononitride cation

²Π

C_∞v

435

Boron monophosphide

³Π

C_∞v

436

Boron monophosphide

¹Σ

C_∞v

437

AlP

Aluminum monophosphide

³Σ

C_∞v

438

AlP

Aluminum monophosphide

³Π

C_∞v

439

AlP

Aluminum monophosphide

¹Σ

C_∞v

440

GaN

Gallium mononitride

³Π

C_∞v

441

GaN

Gallium mononitride

¹Σ

C_∞v

442

GaP

Gallium monophosphide

³Σ

C_∞v

443

GaP

Gallium monophosphide

¹Σ

C_∞v

444

GaAs

Gallium arsenide

³Π

445

GaAs

Gallium arsenide

¹Σ

446

boron nitride

³Π

C_∞v

447

boron nitride

¹Σ

C_∞v

448

BN⁺

boron nitride cation

²Π

C_∞v

449

AlN

Aluminum nitride

³Π_i

C_∞v

450

AlN

Aluminum nitride

¹Σ

C_∞v

451

Cyano radical

²Σ

C_∞v

452

CN^-

cyanide anion

¹Σ

C_∞v

453

CN⁺

Cyano cation

¹Σ

C_∞v

454

Carbon monophosphide

²Σ

C_∞v

455

CP^-

carbon monophosphide anion

¹Σ

C_∞v

456

CP⁺

carbon monophosphide cation

³Σ

C_∞v

457

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

458

SiN

Silicon nitride

²Σ

C_∞v

459

SiN^-

silicon mononitride anion

¹Σ

C_∞v

460

SiN⁺

silicon mononitride cation

³Π

C_∞v

461

SiP

Silicon monophosphide

²Π

C_∞v

462

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

463

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

464

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

465

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

466

N₂

Nitrogen diatomic

467

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

468

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

469

Phosphorus mononitride

¹Σ

C_∞v

470

PN^-

phosphorus nitride anion

²Π

C_∞v

471

PN⁺

phosphorus nitride cation

²Π

C_∞v

472

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

473

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

474

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

475

AsN

Arsenic mononitride

¹Σ

C_∞v

476

AsP

Arsenic monophosphide

¹Σ

C_∞v

477

As₂

Arsenic diatomic

¹Σ_g

D_∞h

478

HNB

hydrogen nitrogen boron

²Σ

C_∞v

479

HNC

hydrogen isocyanide

¹Σ

C_∞v

480

HCN

Hydrogen cyanide

¹Σ

C_∞v

481

HCN^-

Hydrogen cyanide anion

²A^'

C_s

482

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

483

HNC⁺

hydrogen isocyanide cation

484

HCP

Phosphaethyne

¹Σ

C_∞v

485

HCP⁺

Phosphaethyne cation

486

NNH

Dinitrogen monohydride

²A^'

C_s

487

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

488

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

489

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

490

LiNH₂

lithium amide

491

HBNH

Boranimine

¹Σ

C_∞v

492

CNH₂

Aminomethylidyne radical

²B₂

C_2v

493

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

494

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

495

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

496

HCNH

methyleneazane

²A^'

CS cis

497

HCNH

methyleneazane

²A^'

CS trans

498

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

499

H₂NN

Isodiazene

500

N₂H₂

(E)-diazene

¹A_g

C_2h

501

N₂H₂

(Z)-Diazene

¹A₁

C_2v

502

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

503

CH₂NH

Methanimine

¹A^'

C_s

504

CH₂NH⁺

Methanimine cation

505

CHNH₂

aminomethylene

506

CHNH₂⁺

Aminocarbene cation

507

CH₂PH

Phosphaethene

¹A^'

C_s

508

BH₂NH₂

Boranamine

509

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

510

N₂H₄

Hydrazine

¹A

C₂

511

N₂H₄⁺

hydrazine cation

²A_G

C_2h

512

P₂H₄

Diphosphine

¹A

C₂

513

CH₃NH₂

methyl amine

¹A^'

C_s

514

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

515

CH₃PH₂

Methyl phosphine

¹A^'

C_s

516

SiH₃NH₂

Silane, amino

517

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

518

BH₃PH₃

borane phosphine

519

BH₃NH₃

borane ammonia

¹A₁

C_3v

520

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

521

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

522

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

523

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

524

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

525

N₂H₇⁺

ammonia ammonium dimer

526

LiO

lithium oxide

²Σ

C_∞v

527

LiO^-

lithium oxide anion

¹Σ

C_∞v

528

LiO^-

lithium oxide anion

³Σ

C_∞v

529

LiO⁺

lithium oxide cation

³Σ

C_∞v

530

LiO⁺

lithium oxide cation

¹Σ

C_∞v

531

LiS

Lithium monosulfide

²Π

C_∞v

532

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

533

NaO

sodium monoxide

²Σ

C_∞v

534

NaO^-

sodium oxide anion

¹Σ

C_∞v

535

NaO⁺

sodium oxide cation

³Σ

C_∞v

536

Potassium monoxide

²Σ

C_∞v

537

KO⁺

Potassium monoxide cation

³Σ

C_∞v

538

NaS

Sodium sulfide

²Π

C_∞v

539

CuO

Copper Monoxide

²Π

C_∞v

540

LiSe

Lithium monoselenide

541

BeO

beryllium oxide

¹Σ

C_∞v

542

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

543

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

544

BeS

beryllium sulfide

¹Σ

C_∞v

545

MgO

magnesium oxide

¹Σ⁺

C_∞v

546

MgO^-

magnesium oxide anion

²Σ

C_∞v

547

MgO⁺

magnesium oxide cation

²Π

C_∞v

548

CaO

Calcium monoxide

¹Σ

C_∞v

549

MgS

magnesium sulfide

¹Σ

C_∞v

550

MgS^-

magnesium sulfide anion

²Σ

C_∞v

551

MgS⁺

magnesium sulfide cation

²Π

C_∞v

552

CaS

Calcium sulfide

¹Σ

C_∞v

553

ZnO

zinc monoxide

¹Σ

C_∞v

554

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

555

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

556

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

557

boron monoxide

²Σ

C_∞v

558

BO^-

boron monoxide anion

¹Σ

C_∞v

559

AlO

Aluminum monoxide

²Σ

C_∞v

560

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

561

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

562

boron sulfide

²Σ

C_∞v

563

BS^-

boron monosulfide anion

¹Σ

C_∞v

564

BS⁺

boron monosulfide cation

¹Σ

C_∞v

565

AlS

Aluminum sulfide

²Σ

C_∞v

566

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

567

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

568

ScO

Scandium monoxide

²Σ

C_∞v

569

GaO

Gallium monoxide

²Σ

C_∞v

570

GaS

Gallium monosulfide

571

BO⁺

boron monoxide cation

¹Σ

C_∞v

572

Carbon monoxide

¹Σ

C_∞v

573

Carbon monoxide

³Π

C_∞v

574

CO^-

carbon monoxide anion

²Π

C_∞v

575

CO⁺

carbon monoxide cation

²Σ

C_∞v

576

carbon monosulfide

¹Σ

C_∞v

577

CS^-

carbon monosulfide anion

²Π

C_∞v

578

CS⁺

carbon monosulfide cation

²Σ

C_∞v

579

SiO

Silicon monoxide

¹Σ

C_∞v

580

SiO^-

silicon monoxide anion

²Π

C_∞v

581

SiO⁺

silicon monoxide cation

²Σ

C_∞v

582

SiS

silicon monosulfide

¹Σ

C_∞v

583

SiS^-

silicon monosulfide anion

²Π

C_∞v

584

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

585

TiO

Titanium monoxide

³Δ

C_∞v

586

CSe

Carbon monoselenide

¹Σ

C_∞v

587

CSe^-

Carbon monoselenide anion

²Π

C_∞v

588

CSe⁺

Carbon monoselenide cation

²Σ

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

SiH₃F

monofluorosilane

¹A₁

C_3v

904

SiH₃Cl

chlorosilane

¹A₁

C₁

905

CH₃Br

methyl bromide

¹A₁

C_3v

906

GeH₃F

monofluorogermane

907

GeH₃Cl

monochlorogermane

908

SiH₃Br

bromosilane

¹A₁

C_3v

909

NH₃Cl⁺

protonated monochloroammonia

910

CH₃ClH⁺

methyl chloride, protonated

911

NH₄Cl

Ammonium chloride

912

LiNe⁺

Lithium Neon cation

913

Ne₂

Neon diatomic

¹Σ_g

D_∞h

914

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

915

Ar₂

Argon diatomic

¹S_g

D_∞h

916

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

917

Li₃

Lithium trimer

²B₂

C_2v

918

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

919

C₃

carbon trimer

¹Σ_g

D_∞h

920

C₃

carbon trimer

¹A₁

C_2v

921

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

922

SiC₂

Silicon dicarbide

923

C₃H₃

cyclopropenyl radical

²A^'

C_s

924

C₃H₃

Propargyl radical

²B₁

C_s

925

C₃H₃^-

Propargyl anion

¹A^'

C_s

926

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

927

C₃H₄

cyclopropene

¹A₁

C_2v

928

CH₂CCH₂

allene

¹A₁

D_2d

929

CH₃CCH

propyne

¹A^'

C_3v

930

C₃H₅

Allyl radical

²A₂

C_2v

931

C₃H₅⁺

Allyl cation

¹A₁

C_2v

932

CH₃CHCH

1-propenyl radical

²A^'

C_s

933

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

934

C₃H₆

Cyclopropane

¹A₁^'

D_3h

935

CH₂CHCH₃

Propene

¹A^'

C_s

936

C₃H₇

n-Propyl radical

²A^"

C₁

937

C₃H₇⁺

cyclopropane, protonated

938

CH₃CHCH₃

Isopropyl radical

²A

C₂

939

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

940

C₃H₈

Propane

¹A₁

C_2v

941

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

942

Si₃H₈

trisilane

943

LiCN

lithium cyanide

¹Σ

C*V LiCN

944

LiCN

lithium cyanide

¹A^'

C_s

945

LiCN

lithium cyanide

¹Σ

C*V LiNC

946

NaCN

Sodium Cyanide

¹Σ

C_∞v

947

NaCN

Sodium Cyanide

¹A

C_s

948

NaCN

Sodium Cyanide

¹Σ

C_∞v

949

KCN

Potassium cyanide

¹Σ

C_∞v

950

KCN

Potassium cyanide

¹Σ

C_∞v

951

KCN

Potassium cyanide

¹A^'

C_s

952

ZnCN

Zinc monocyanide

²Σ

C_∞v

953

ZnNC

Zinc isocyanide

²Σ

C_∞v

954

AlCN

Aluminum monocyanide

955

AlNC

Aluminum isocyanide

956

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

957

CNN

Diazocarbene

958

NCN

Cyanoimidogen

³Σ_g

D_∞h

959

NCN

Cyanoimidogen

¹Σ_g

D_∞h

960

N₃

azide radical

²Π_g

D_∞h

961

N₃^-

azide anion

¹Σ_G

D_∞h

962

N₃⁺

azide cation

³Σ_g

D_∞h

963

N₃⁺

azide cation

³Σ

C_∞v

964

HCCN

cyanomethylene

³A^"

C_s

965

HCCN

cyanomethylene

³Σ

C_∞v

966

HCCN

cyanomethylene

967

HN₃

hydrogen azide

¹A^'

C_s

968

HN₃⁺

Hydrazoic acid cation

969

HNCNH

diiminomethane

¹A

C₂

970

CH₂N₂

diazirine

¹A₁

C_2v

971

CH₂NN

diazomethane

¹A₁

C_2v

972

NH₂CN

cyanamide

¹A^'

C_s

973

NH₂CN

cyanamide

¹A₁

C_2v

974

HNNNH⁺

1,2-Triazadienium

975

NH₂NN⁺

hydrazoic acid, protonated

976

CH₃CN

Acetonitrile

¹A₁

C_3v

977

CH₃CN^-

acetonitrile anion

²E

C_3v

978

CH₃CN^-

acetonitrile anion

²A^'

C_s

979

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

980

CH₃NC

methyl isocyanide

¹A₁

C_3v

981

CHNCH₂

2H-Azirine

982

CHNHCH

1H-Azirine

983

H₂CCNH

Ethenimine

984

H₂CNCH

methyleneaminomethylene

985

HCCNH₂

Ethynamine

986

HCNCH₂⁺

2H-Azirine cation

987

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

988

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

989

NH₂CNH⁺

cyanamide, cn protonated

990

NH₃CN⁺

cyanamide, amine protonated

991

CH₂CHNH

vinylazine

²A^"

CS cis

992

CH₂CHNH

vinylazine

²A^"

CS trans

993

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

994

NHCHNH₂

aminomethanimine

¹A

C₁

995

C₂H₅N

Aziridine

¹A^'

C₁

996

CH₂CHNH₂

aminoethene

¹A

C₁

997

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

998

CH₃CHNH

ethanimine

¹A^'

CS NH up

999

CH₃CHNH

ethanimine

¹A^'

CS NH down

1000

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1001

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1002

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1003

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1004

CH₃CH₂NH₂

Ethylamine

1005

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1006

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1007

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1008

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1009

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1010

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1011

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1012

Li₂S

dilithium sulfide

¹A₁

C_2v

1013

Na₂O

disodium monoxide

¹Σ_g

Linear

1014

Na₂O

disodium monoxide

¹A₁

C_2v

1015

Na₂S

Sodium sulfide

1016

Na₂S

Sodium sulfide

1017

LiO₂

Lithium dioxide

1018

NaO₂

Sodium superoxide

1019

CCO

Dicarbon monoxide

³Σ

C_∞v

1020

CCO

Dicarbon monoxide

¹Π

C_∞v

1021

CNO^-

fulminate

¹Σ

C_∞v

1022

NCO

isocyanato radical

²Π

C_∞v

1023

NCO^-

cyanate

¹Σ

C_∞v

1024

SCN

thiocyanato radical

²Π

C_∞v

1025

SCN^-

thiocyanide anion

¹Σ

C_∞v

1026

BO₂

Boron dioxide

²A^'

D_∞h

1027

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1028

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1029

N₂O

Nitrous oxide

¹Σ

C_∞v

1030

N₂O^-

Nitrous oxide anion

²A^'

C_s

1031

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1032

NNS

Nitrogen sulfide

¹Σ

C_∞v

1033

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1034

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1035

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1036

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1037

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1038

OCS

Carbonyl sulfide

¹Σ

C_∞v

1039

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1040

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1041

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1042

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1043

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1044

TiO₂

Titanium dioxide

¹A₁

C_2v

1045

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1046

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1047

OCSe

Carbonyl selenide

¹Σ

C_∞v

1048

SCSe

Carbon sulfide selenide

1049

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1050

CSe₂

Carbon diselenide

¹A₁

D_∞h

1051

NO₂

Nitrogen dioxide

²A₁

C_2v

1052

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1053

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1054

NSO

sulfinyl amidogen

1055

PO₂

Phosphorus dioxide

²A₁

C_2v

1056

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1057

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1058

SNO

Nitrogen oxide sulfide

1059

AsO₂

Aresenic dioxide

²A₁

C_2v

1060

O₃

Ozone

¹A₁

C_s

1061

O₃^-

Ozone anion

²B₁

C_2v

1062

O₃⁺

Ozone cation

²A₁

C_2v

1063

SO₂

Sulfur dioxide

¹A₁

C_2v

1064

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1065

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1066

SSO

Disulfur monoxide

¹A^'

C_s

1067

S₃

Sulfur trimer

¹A₁

C_2v

1068

S₃

Sulfur trimer

1069

S₃^-

Sulfur trimer anion

²B₁

C_2v

1070

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1071

SeO₂

Selenium dioxide

¹A₁

C_2v

1072

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1073

HCCO

ketenyl radical

²Π

C_∞v

1074

HCCO

ketenyl radical

²A^"

C_s

1075

HCNO

fulminic acid

¹Σ

C_∞v

1076

HCNO

fulminic acid

¹A^'

C_s

1077

HNCO

Isocyanic acid

¹A^'

C_s

1078

HOCN

cyanic acid

¹A^'

C_s

1079

HNCS

Isothiocyanic acid

1080

HNCS

Isothiocyanic acid

1081

HSCN

thiocyanic acid

¹A^'

C_s

1082

HCO₂^-

formate anion

¹A₁

C_2v

1083

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1084

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1085

HCOO

formate neutral radical

²A^'

C_s

1086

HOCO

Hydrocarboxyl radical

¹A^'

cis

1087

HOCO

Hydrocarboxyl radical

¹A^'

trans

1088

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1089

HNO₂⁺

nitrous acid cation

²A^'

C_s

1090

O₃H⁺

protonated ozone

¹A^'

C_s

1091

O₃H⁺

protonated ozone

1092

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1093

C₂H₂O

Oxirene

¹A₁

C_2v

1094

CH₂CO

Ketene

¹A₁

C_2v

1095

CH₂CO⁺

Ketene cation

²B₁

C_2v

1096

HCCOH

ethynol

¹A^'

C_s

1097

CH₂CS

Thioketene

1098

Be(OH)₂

Beryllium hydroxide

1099

Be(OH)₂

Beryllium hydroxide

1100

Be(OH)₂

Beryllium hydroxide

1101

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1102

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1103

NH₂NO

Nitrosamide

¹A

C₁

1104

CH₂O₂

Dioxirane

¹A₁

C_2v

1105

H₂COO

Dioxymethyl radical

²A^'

C_s

1106

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1107

HCOOH

Formic acid

¹A^'

C_s

1108

HCOOH

Formic acid

1109

H₂O₃

Hydrogen trioxide

¹A

C₂

1110

HSSSH

trisulfane

¹A

C₂

1111

HSSSH

trisulfane

¹A^'

C_s

1112

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1113

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1114

BH₃CO

Borane carbonyl

¹A₁

C_3v

1115

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1116

CH₂CHO

Vinyloxy radical

²A^"

C_s

1117

CH₂COH⁺

ketene, protonated

1118

CH₃CO

Acetyl radical

²A^'

C_s

1119

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1120

CH₂NOH

formaldoxime

¹A^'

C_s

1121

CH₃NO

nitrosomethane

¹A^'

C_s

1122

CHONH₂

formamide

¹A^'

Planar

1123

CHONH₂

formamide

¹A

Non-Planar

1124

CNOH₃

1,2-oxaziridine

¹A

C₁

1125

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1126

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1127

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1128

CHSNH₂

thioformamide

1129

NHCHSH

Methanimidothioic acid

1130

CH₂OOH

CH2OOH radical

²A

C₁

1131

CH₃OO

methylperoxy radical

²A^"

C_s

1132

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1133

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1134

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1135

C₂H₄O⁺

ethylene oxide cation

1136

CH₂CHOH

ethenol

¹A^'

C_s

1137

CH₃CHO

Acetaldehyde

¹A^'

C_s

1138

CH₃CHO⁺

acetaldehyde cation

1139

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1140

C₂H₄S

Thiirane

¹A₁

C_2v

1141

CH₂CHSH

Ethenethiol

1142

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1143

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1144

NH₂CHOH⁺

Formamide, O-protonated

1145

CH₂(OH)₂

methanediol

¹A

C₂

1146

CH₃OOH

Methyl peroxide

¹A

C₁

1147

CH₃SSH

Hydrogen methyl disulfide

1148

HSCH₂SH

Methanedithiol

1149

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1150

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1151

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1152

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1153

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1154

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1155

CH₃OCH₂

methoxymethyl radical

²A

C₁

1156

NH₂CH₂OH

aminomethanol

1157

CH₃CH₂OH

Ethanol

¹A^'

C_s

1158

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1159

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1160

CH₃CH₂SH

ethanethiol

¹A

C₁

1161

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1162

CH₃SCH₃⁺

dimethyl sulfide cation

1163

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1164

CuF₂

Copper difluoride

²Π_g

D_∞h

1165

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1166

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1167

FCN

Cyanogen fluoride

¹Σ

C_∞v

1168

ClCN

chlorocyanogen

¹Σ

C_∞v

1169

BrCN

Cyanogen bromide

¹Σ

C_∞v

1170

FBO

Boron monofluoride monoxide

1171

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1172

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1173

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1174

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1175

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1176

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1177

BeBr₂

Beryllium bromide

1178

CaBr₂

Calcium dibromide

1179

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1180

FCO

Carbonyl fluoride

²A^'

C_s

1181

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1182

ClCO

carbonyl monochloride

²A^'

C_s

1183

BF₂

Boron difluoride radical

²A₁

C_2v

1184

FNO

Nitrosyl fluoride

¹A^'

C_s

1185

ClNO

Nitrosyl chloride

¹A^'

C_s

1186

FNS

Thionitrosyl fluoride

¹A^'

C_s

1187

FSN

Thiazyl fluoride

¹A^'

C_s

1188

OPCl

Phosphorus oxychloride

1189

BrNO

Nitrosyl bromide

¹A^'

C_s

1190

CF₂

Difluoromethylene

¹A₁

D_∞h

1191

CF₂

Difluoromethylene

³B₁

C_2v

1192

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1193

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1194

CFCl

chlorofluoromethylene

¹A^'

C_s

1195

SiF₂

Silicon difluoride

¹A₁

C_2v

1196

SiF₂

Silicon difluoride

³B₁

C_2v

1197

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1198

CCl₂

dichloromethylene

¹A₁

C_2v

1199

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1200

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1201

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1202

GeF₂

Germanium difluoride

¹A₁

C_2v

1203

GeCl₂

Germanium dichloride

¹A₁

C_2v

1204

CBr₂

dibromomethylene

¹A₁

C_2v

1205

CBr₂

dibromomethylene

³B₁

C_2v

1206

FOO

Dioxygen monofluoride radical

²A^"

C_s

1207

FOO⁺

Fluorine dioxide cation

1208

ClOO

chloroperoxy radical

²A^"

C_s

1209

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1210

OClO

Chlorine dioxide

²B₁

D_∞h

1211

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1212

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1213

ClSO

Sulfur chloride oxide

²A^"

C_s

1214

ClS₂

Sulfur chloride

²A^"

C_s

1215

BrOO

Bromine dioxide

1216

OBrO

Bromine dioxide radical

²B₁

C_2v

1217

NF₂

Difluoroamino radical

²B₁

C_2v

1218

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1219

PF₂

Phosphorus difluoride

1220

PF₂⁺

Phosphorus difluoride cation

1221

FClO

chlorosyl fluoride

¹A^'

C_s

1222

F₂O

Difluorine monoxide

¹A₁

C_2v

1223

ClOF

Chlorine hypofluorite

¹A^'

C_s

1224

SF₂

sulfur difluoride

¹A₁

C_2v

1225

SF₂^-

sulfur difluoride anion

²A^'

C_s

1226

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1227

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1228

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1229

SCl₂

Sulfur dichloride

¹A₁

C_2v

1230

SeF₂

Selenium difluoride

1231

BrOCl

Bromine hypochlorite

¹A^'

C_s

1232

SeCl₂

Selenium Dichloride

1233

SBr₂

Sulfur dibromide

1234

SeBr₂

Selenium dibromide

1235

BrOBr

Bromine oxide

¹A₁

C_2v

1236

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1237

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1238

Br₃^-

tribromide anion

1239

SFCl

Sulfur chloride fluoride

1240

HCCF

Fluoroacetylene

¹Σ

C_∞v

1241

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1242

HCCCl

Chloroacetylene

¹Σ

C_∞v

1243

HCCBr

bromoacetylene

¹Σ

C_∞v

1244

HFCO

formyl fluoride

¹A^'

C_s

1245

HFCO⁺

formyl fluoride cation

²A^'

C_s

1246

COHCl

Formyl chloride

¹A^'

C_s

1247

COHBr

Formyl bromide

¹A^'

C_s

1248

BHF₂

Difluoroborane

¹A₁

C_2v

1249

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1250

CHCl₂

dichloromethyl radical

²B₁

C_2v

1251

CHCl₂

dichloromethyl radical

²A^'

C_s

1252

CHF₂

difluoromethyl radical

²A

C_s

1253

CHF₂⁺

difluoromethyl cation

1254

CHFCl

Chlorofluoromethyl radical

1255

CHFCl⁺

Chlorofluoromethyl cation

1256

CHCl₂⁺

dichloromethyl cation

1257

CHBr₂

dibromomethyl radical

1258

HOClO

Chlorous acid

¹A

C₁

1259

NHF₂

difluoramine

1260

NHCl₂

dichloroamine

1261

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1262

CH₂FCl

fluorochloromethane

¹A^'

C_s

1263

SiH₂F₂

difluorosilane

1264

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1265

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1266

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1267

CH₂Br₂

dibromomethane

¹A₁

C_2v

1268

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1269

CH₃MgBr

Methyl Magnesium Bromide

1270

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1271

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1272

C₂H₃Br

vinyl bromide

¹A^'

C_s

1273

CH₂FOH

fluoromethanol

1274

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1275

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1276

CHClCH₃

1-chloroethyl radical

²A

C₁

1277

C₂H₅F

fluoroethane

¹A^'

C_s

1278

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1279

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1280

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1281

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1282

C₄

Carbon tetramer

³Σ_g

D_∞h

1283

C₄

Carbon tetramer

1284

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1285

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1286

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1287

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1288

C₄H₄

cyclobutadiene

¹A_g

D_2h

1289

C₄H₄

Tetrahedrane

1290

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1291

C₄H₆

1-Methylcyclopropene

¹A

C₁

1292

C₄H₆

Cyclobutene

¹A₁

C_2v

1293

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1294

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1295

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1296

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1297

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1298

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1299

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1300

C₄H₈

methylcyclopropane

¹A^'

C_s

1301

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1302

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1303

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1304

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1305

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1306

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1307

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1308

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1309

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1310

Li₃N

trilithium nitride

¹A^'

D_3h

1311

Li₃N

trilithium nitride

¹A₁

C_3v

1312

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1313

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1314

P₄

Phosphorus tetramer

¹A₁

T_d

1315

As₄

Arsenic tetramer

¹A₁

T_d

1316

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1317

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1318

H₂CNCN

cyanamide, methylene

1319

HNCCNH

Ethenediimine

1320

C₃H₃N

acrylonitrile

¹A^'

C_s

1321

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1322

CH₃N₃

methyl azide

¹A^'

C_s

1323

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1324

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1325

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1326

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1327

CH₅N₃

Guanidine

¹A

C₁

1328

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1329

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1330

H₂NCHCHNH₂

diaminoethylene

1331

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1332

CH₆N₃⁺

guanidinium

¹A₁

D₃

1333

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1334

CH₇N₃

triaminomethane

1335

C₄H₈

cyclobutane

¹A₁

D_2d

1336

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1337

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1338

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1339

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1340

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1341

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1342

N(SiH₃)₃

trisilylamine

1343

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1344

(CH₃)₃NH⁺

protonated trimethyl amine

1345

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1346

Na₂O₂

disodium dioxide

1347

K₂O₂

dipotassium dioxide

1348

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1349

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1350

ONNO

NO dimer

¹A_g

trans C2H

1351

ONNO

NO dimer

¹A₁

cis C2V

1352

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1353

CO₃^--

carbonate

¹A₁^'

D_3h

1354

CS₃^--

Carbonotrithioate

1355

NO₃

Nitrogen trioxide

²B₂

one long, two short

1356

NO₃^-

nitrate anion

¹A₁^'

D_3h

1357

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1358

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1359

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1360

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1361

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1362

SO₃^--

Sulfate dianion

1363

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1364

SeO₃

selenium trioxide

¹A₁^'

D_3h

1365

S₄

Sulfur tetramer

1366

S₄

Sulfur tetramer

1367

S₄

Sulfur tetramer

1368

HCO₃^-

bicarbonate anion

1369

HNO₃

Nitric acid

¹A^'

C_s

1370

HSO₃

Hydroxysulfonyl radical

²A

C₁

1371

NH₂NO₂

nitramide

¹A^'

C_s

1372

C₃H₂O

Propadienal

1373

C₃H₂O

Propadienal

1374

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1375

H₂CO₃

Carbonic acid

¹A₁

C_2v

1376

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1377

H₂SO₃

Sulfurous acid

¹A^'

C_s

1378

CH₃NCO

methylisocyante

1379

HOCH₂CN

cyanomethanol

1380

CH₃COO^-

acetate anion

¹A^'

eclipsed

1381

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1382

CH₃ONO

Methyl nitrite

¹A^'

C₁

1383

NH₂COOH

Carbamic acid

¹A^'

C_s

1384

NH₂COOH

Carbamic acid

¹A

C₁

1385

H₃BO₃

Boric acid

¹A^'

C_3h

1386

H₃AlO₃

Aluminum hydroxide

1387

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1388

C₃H₄O

allenol

¹A^'

C_s

1389

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1390

CH₂CHCHO

Acrolein

¹A^'

C_s

1391

CH₂CHCHO

Acrolein

1392

NH₂CONH₂

Urea

¹A

C₂

1393

NH₂CONH₂

Urea

¹A^'

C_s

1394

NH₂CONH₂

Urea

¹A₁

C_2v

1395

NH₂CSNH₂

Thiourea

¹A

C₂

1396

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1397

CH₃COOH

Acetic acid

¹A^'

C_s

1398

CH₃OCHO

methyl formate

¹A^'

C_s

1399

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1400

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1401

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1402

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1403

CH₂C(OH)NH₂

1-amino vinyl alchohol

1404

CH₃C(OH)=NH

Ethaninidic acid

1405

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1406

CH₃CONH₂

Acetamide

¹A^'

C₁

1407

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1408

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1409

CH₃CSNH₂

Ethanethioamide

1410

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1411

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1412

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1413

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1414

C₃H₅OH

Cyclopropanol

¹A

C₁

1415

C₃H₆O

2-Propen-1-ol

¹A

C₁

1416

C₃H₆O

Acetone enol

¹A^'

C_s

1417

C₃H₆O

Oxetane

¹A₁

C_2v

1418

C₃H₆O

Oxetane

¹A^'

C_s

1419

C₃H₆O

Propylene oxide

¹A

C₁

1420

CH₃CH₂CHO

Propanal

¹A^'

C_s

1421

CH₃COCH₃

Acetone

¹A₁

C_2v

1422

CH₃COCH₃^-

acetone anion

²A^'

C_s

1423

C₃H₆S

Thietane

¹A^'

C_s

1424

C₃H₆S

Thiirane, methyl-

¹A

C₁

1425

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1426

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1427

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1428

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1429

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1430

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1431

C₃H₇OH

1-Propanol

¹A^'

C_s

1432

C₃H₇OH

1-Propanol

1433

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1434

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1435

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1436

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1437

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1438

Li₂F₂

Lithium fluoride dimer

1439

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1440

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1441

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1442

FNO₂

Nitryl fluoride

¹A₁

C_2v

1443

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1444

ClNO₂

Nitryl chloride

¹A₁

C_2v

1445

ClONO

chlorine nitrite

¹A^'

CS cis

1446

BrONO

Bromine nitrite

¹A^'

CS trans

1447

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1448

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1449

CF₂O

Carbonic difluoride

¹A₁

C_2v

1450

CF₂O⁺

Carbonic difluoride cation

1451

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1452

CCl₂O

Phosgene

¹A₁

C_2v

1453

Cl₂CS

Thiophosgene

¹A₁

C_2v

1454

COBr₂

Carbonic dibromide

¹A₁

C_2v

1455

BF₃

Borane, trifluoro-

¹A^'

D_3h

1456

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1457

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1458

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1459

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1460

BF₃⁺

boron trifluoride cation

1461

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1462

BClF₂

Chlorodifluoroborane

1463

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1464

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1465

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1466

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1467

BCl₃⁺

Boron Trichloride cation

1468

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1469

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1470

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1471

BBr₃

Boron tribromide

¹A₁^'

D_3h

1472

ClO₃^-

chlorate anion

¹A₁

C_3v

1473

CF₃

Trifluoromethyl radical

²A₁

C_3v

1474

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1475

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1476

CF₂Cl

difluorochloromethyl radical

1477

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1478

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1479

CFCl₂

dichlorofluoromethyl radical

1480

CCl₃

Trichloromethyl radical

²A₁

C₃

1481

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1482

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1483

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1484

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1485

CBr₃

tribromomethyl radical

1486

FOOF

Perfluoroperoxide

¹A

C₂

1487

ClO₂F

Chloryl fluoride

¹A^'

C_s

1488

F₂SO

Thionyl Fluoride

¹A^'

C_s

1489

ClOOCl

Dichlorine dioxide

¹A

C₂

1490

FSSF

Difluorodisulfane

¹A

C₂

1491

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1492

SOCl₂

thionyl chloride

¹A^'

C_s

1493

SSCl₂

Thiothionyl chloride

1494

SeOCl₂

selenium oxychloride

¹A^'

C_s

1495

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1496

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1497

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1498

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1499

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1500

NCl₃

nitrogen trichloride

¹A₁

C_3v

1501

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1502

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1503

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1504

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1505

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1506

ClSSCl

Disulfur dichloride

¹A

C₂

1507

SF₃

Sulfur trifluoride

²A^'

C_s

1508

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1509

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1510

BrF₃

Bromine trifluoride

¹A₁

C_2v

1511

HClO₃

Chloric Acid

¹A^'

C_s

1512

HClO₃

Chloric Acid

¹A

C₁

1513

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1514

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1515

SiHF₃

trifluorosilane

1516

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1517

CDCl₃

trichloromethane-d

¹A₁

C_3v

1518

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1519

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1520

CHFClBr

fluorochlorobromomethane

¹A

C₁

1521

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1522

CHBr₂F

dibromofluoromethane

1523

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1524

CHBr₃

bromoform

¹A₁

C_3v

1525

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1526

AsF₃H⁺

Arsenic trifluoride, protonated

1527

C₂H₂F₂

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

¹A_g

C_2h

1528

C₂H₂F₂

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

¹A₁

C_2v

1529

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1530

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1531

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1532

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1533

CHClCHCl

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

¹A_g

C_2h

1534

CHClCHCl

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

¹A₁

C_2v

1535

CHBrCHBr

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

1536

CHBrCHBr

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

1537

CH₃COF

Acetyl fluoride

¹A^'

NULL

1538

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1539

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1540

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1541

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1542

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1543

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1544

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1545

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1546

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1547

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1548

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1549

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1550

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1551

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1552

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1553

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1554

CH₂CHCH₂F

Allyl Fluoride

1555

CH₂CHCH₂F

Allyl Fluoride

1556

CH₃CHCHF

trans-1-Fluoro-1-propene

1557

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1558

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1559

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1560

CH₂FCH₂OH

2-fluoroethanol

1561

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1562

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1563

CH₂FCH₂CH₃

1-Fluoropropane

1564

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1565

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1566

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1567

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1568

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1569

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1570

B₅H₉

pentaborane9

1571

C₅H₄

pentatetraene

1572

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1573

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1574

C₅H₆

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

¹A^'

C_s

1575

C₅H₆

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

¹A^'

C_s

1576

C₅H₆

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

¹A^'

C_s

1577

C₅H₆

Propellane

¹A₁

D_3h

1578

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1579

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1580

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1581

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1582

C₅H₈

1,4-Pentadiene

¹A

C₂

1583

C₅H₈

1-pentyne

¹A^'

C_s

1584

C₅H₈

2,3-Pentadiene

¹A

C₁

1585

C₅H₈

Bicyclo[1.1.1]pentane

1586

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1587

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1588

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1589

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1590

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1591

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1592

C₅H₁₀

Cyclopentane

¹A

C₁

1593

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1594

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1595

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1596

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1597

C₅H₁₂

Pentane

¹A₁

C_2v

1598

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1599

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1600

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1601

C₃H₂N₂

Malononitrile

¹A₁

C_s

1602

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1603

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1604

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1605

C₄H₄N

pyrrolide radical

²A₂

C_2v

1606

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1607

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1608

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1609

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1610

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1611

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1612

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1613

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1614

C₄H₅N

Pyrrole

¹A₁

C_2v

1615

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1616

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1617

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1618

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1619

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1620

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1621

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1622

C₅H₈

Spiropentane

¹A₁

D_2d

1623

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1624

C₄H₉N

Pyrrolidine

¹A^'

C_s

1625

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1626

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1627

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1628

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1629

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1630

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1631

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1632

B₂O₃

diboron trioxide

1633

B₂O₃

diboron trioxide

1634

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1635

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1636

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1637

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1638

PO₄^---

phosphate

¹A₁

T_d

1639

SO₄^--

sulfate

¹A₁

T_d

1640

HOONO₂

peroxy nitric acid

¹A

C₁

1641

HSO₄^-

bisulfate anion

¹A^'

C_s

1642

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1643

CHOCOOH

oxo acetic acid

¹A^'

C_s

1644

CHOOCHO

diformyl ether

1645

H₂SO₄

Sulfuric acid

¹A

C₁

1646

H₂SeO₄

Selenic acid

¹A

C₂

1647

C₃H₃NO

Isoxazole

¹A^'

C_s

1648

C₃H₃NO

Oxazole

¹A^'

C_s

1649

C₃H₃NS

Thiazole

1650

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1651

H₃PO₄

Phosphoric Acid

¹A

C₃

1652

C₄H₄O

Furan

¹A₁

C₂

1653

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1654

C₄H₄S

Thiophene

¹A₁

C_2v

1655

C₄H₄Se

selenophene

1656

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1657

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1658

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1659

C₃H₄O₂

propanedial

¹A

C₁

1660

C₃H₄O₂

propenalol

¹A^'

C_s

1661

HOCHCCHOH

allenediol

¹A

C₂

1662

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1663

C₂H₄O₃

trioxolane124

¹A

C₂

1664

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1665

CH₂CHCONH₂

Acrylamide

¹A

C_s

1666

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1667

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1668

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1669

H₂NCH₂COOH

Glycine

¹A^'

C_s

1670

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1671

C₄H₆O

cis-2-butenal

¹A

C_s

1672

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1673

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1674

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1675

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1676

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1677

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1678

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1679

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1680

CH₂CHSCHCH₂

Divinyl sulfide

1681

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1682

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1683

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1684

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1685

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1686

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1687

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1688

C₃H₇NO

dimethylformamide

¹A^'

C_s

1689

C₃H₇NO

Propanamide

¹A^'

C₁

1690

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1691

C₄H₈O

Cyclobutanol

¹A^'

C₁

1692

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1693

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1694

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1695

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1696

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1697

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1698

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1699

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1700

C₃H₈O₂

Propylene glycol

¹A

C₁

1701

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1702

C₄H₁₀O

1-Butanol

¹A^'

C_s

1703

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1704

C₄H₁₀O

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

¹A

C₁

1705

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1706

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1707

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1708

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1709

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1710

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1711

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1712

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1713

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1714

FNO₃

Fluorine nitrate

¹A^'

C_s

1715

ClONO₂

Chlorine nitrate

¹A^'

C_s

1716

BrONO₂

Bromine nitrate

¹A^'

C_s

1717

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1718

ClO₄^-

perchlorate anion

¹A₁

T_d

1719

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1720

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1721

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1722

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1723

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1724

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1725

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1726

CF₄

Carbon tetrafluoride

¹A₁

T_d

1727

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1728

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1729

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1730

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1731

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1732

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1733

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1734

CCl₄

Carbon tetrachloride

¹A₁

T_d

1735

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1736

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1737

CBrCl₂F

bromodichlorofluoromethane

1738

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1739

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1740

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1741

CBr₂ClF

dibromochlorofluoromethane

1742

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1743

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1744

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1745

CBr₄

Carbon tetrabromide

¹A₁

T_d

1746

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1747

GeBr₄

Germanium tetrabromide

1748

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1749

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1750

SeF₄

Selenium tetrafluoride

1751

SCl₄

Sulfur tetrachloride

1752

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1753

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1754

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1755

HClO₄

perchloric acid

¹A

C_s

1756

HSO₃F

Fluorosulfonic acid

¹A

C₁

1757

CF₃OH

trifluoromethanol

¹A^'

C_s

1758

CH₂ClCCCl

1,3-dichloropropyne

1759

CHCl₂CCH

3,3-dichloropropyne

1760

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1761

CHCl₂CHO

dichloroacetaldehyde

1762

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1763

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1764

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1765

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1766

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1767

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1768

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1769

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1770

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1771

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1772

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1773

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1774

CH₂FCH₂CH₂F

1,3-difluoropropane

1775

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1776

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1777

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1778

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1779

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1780

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1781

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1782

CH₃CClCHCH₃

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

¹A^'

C_s

1783

CH₃CClCHCH₃

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

¹A^'

C_s

1784

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1785

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1786

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1787

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1788

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1789

C₂H₂N₂O

Furazan

1790

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1791

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1792

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1793

C₆H₄

Benzyne

¹A₁

C_2v

1794

C₆H₅^-

phenyl anion

¹A₁

C_2v

1795

C₆H₆

Prismane

1796

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1797

C₆H₆

Benzvalene

¹A₁

C_2v

1798

C₆H₆

Dewar Benzene

1799

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1800

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1801

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1802

C₆H₈

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

¹A^'

C_2h

1803

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1804

C₆H₈

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

¹A_g

D_2h

1805

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1806

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1807

C₆H₁₀

cyclohexene

¹A

C₂

1808

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1809

C₆H₁₂

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

¹A^'

C_s

1810

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1811

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1812

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1813

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1814

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1815

C₆H₁₂

Cyclohexane

¹A

twist boat

1816

C₆H₁₂

hex-1-ene

¹A^'

C_s

1817

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1818

N₃P₃

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

1819

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1820

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1821

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1822

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1823

B₃N₃H₆

borazine

¹A₁^'

D_3h

1824

C₆H₆

Fulvene

¹A₁

C_2v

1825

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1826

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1827

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1828

C₅H₁₁N

Piperidine

¹A^'

NH axial

1829

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1830

C₂O₄^--

oxalate anion

¹A₁

D_2d

1831

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1832

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1833

C₃H₂O₃

vinylene carbonate

1834

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1835

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1836

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1837

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1838

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1839

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1840

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1841

C₅H₆O

2H-Pyran

1842

C₅H₆O

2-methylfuran

¹A^'

C_s

1843

C₅H₆O

3-Methylfuran

¹A^'

C_s

1844

C₅H₆O

Pentadienal

1845

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1846

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1847

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1848

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1849

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1850

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1851

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1852

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1853

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1854

C₃H₇ONO

Propyl nitrite

¹A

C₁

1855

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1856

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1857

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1858

C₅H₈O

Cyclopentanone

¹A

C₂

1859

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1860

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1861

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1862

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1863

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1864

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1865

C₅H₁₀O

Pentanal

¹A^'

C₁

1866

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1867

C₅H₁₂O

3-Pentanol

¹A

C₁

1868

C₄F₂

difluorobutadiyne

1869

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1870

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1871

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1872

C₂ClF₃

Ethene, chlorotrifluoro-

1873

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1874

CFClCClF

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

¹A_G

C_2h

1875

CFClCFCl

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

¹A₁

C_2v

1876

C₂Br₄

tetrabromoethene

1877

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1878

SiF₅^-

silicon pentafluoride anion

1879

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1880

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1881

SF₅

Sulfur pentafluoride

²A₁

C_4v

1882

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1883

BrF₅

bromine pentafluoride

¹A₁

C_4v

1884

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1885

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1886

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1887

CHFClCHClF

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

¹A_G

C_i

1888

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1889

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1890

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1891

CHFClCHFCl

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

¹A

C₂

1892

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1893

CHCl₂CHCl₂

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

1894

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1895

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1896

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1897

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1898

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1899

C₄H₈O₂

Butanoic acid

¹A

C₁

1900

C₆H₅CH₂

benzyl radical

²B₁

C_s

1901

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1902

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1903

C₇H₈

Norbornadiene

¹A₁

C_2v

1904

C₇H₁₂

Norbornane

¹A₁

C_2v

1905

C₇H₁₄

cycloheptane

¹A

C₂

1906

C₇H₁₆

2-methylhexane

¹A

C₁

1907

CH(CN)₃

tricyanomethane

1908

HN=C=C(CN)₂

Dicyanoketenimine

1909

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1910

C₆H₁₃N

cyclohexanamine

¹A

C₁

1911

C₆H₁₅N

triethylamine

¹A

C₃

1912

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1913

C₅H₄O₂

furfural

¹A^'

OCCO cis

1914

C₅H₄O₂

furfural

¹A^'

OCCO trans

1915

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1916

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1917

C₅H₈O₂

Acetylacetone

¹A

C₂

1918

C₇H₁₀

Norbornene

1919

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1920

C₆H₁₂O

Oxepane

1921

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1922

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1923

F₂CCCF₂

tetrafluoroallene

1924

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1925

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1926

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1927

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1928

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1929

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1930

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1931

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1932

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1933

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1934

C₆H₅Br

bromobenzene

¹A₁

C_2v

1935

C₈H₆

Calicene

¹A₁

C_2v

1936

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1937

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1938

C₈H₆

Pentalene

¹A_g

C_2h

1939

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1940

C₈H₈

cubane

¹A_1G

O_h

1941

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1942

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1943

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1944

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1945

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1946

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1947

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1948

S₄N₄

Tetrasulfur tetranitride

1949

S₈

Octasulfur

¹A₁

D_4d

1950

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1951

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1952

C₆H₅OCH₃

Anisole

¹A^'

C_s

1953

C₅H₉NO₂

Proline

¹A

C₁

1954

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1955

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1956

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1957

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1958

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1959

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1960

CF₂ClCF₂Cl

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

¹A_g

C_2h

1961

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1962

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1963

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1964

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1965

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1966

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1967

C₆H₄Cl₂

1,4-dichlorobenzene

1968

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1969

C₉H₈

Indene

¹A^'

C_s

1970

C₉H₈

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

¹A₁

D_2d

1971

C₉H₂₀

Nonane

¹A₁

C_2v

1972

C(CN)₄

tetracyanomethane

¹A₁

T_d

1973

C₅H₄N₄

purine

¹A

C_s

1974

C₈H₇N

Indole

¹A^'

C_s

1975

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1976

C₆H₅COOH

benzoic acid

¹A^'

C_s

1977

CH₃COC₆H₅

acetophenone

¹A

C₁

1978

C₃Cl₃N₃

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

¹A₁^'

D_3h

1979

C₃F₆

hexafluoropropene

1980

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1981

C₈H₁₈O

1-Octanol

1982

C₁₀H₈

Azulene

¹A₁

C_2v

1983

C₁₀H₈

naphthalene

¹A_g

D_2h

1984

C₁₀H₁₀

bullvalene

1985

C₁₀H₁₆

adamantane

¹A₁

T_d

1986

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1987

C₁₀H₂₂

Decane

¹A_G

C_2h

1988

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1989

C₄F₆

perfluorobutadiene

¹A

C₂

1990

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1991

C₁₂H₈

biphenylene

¹A_g

D_2h

1992

C₁₂H₁₀

Heptalene

¹A

C₂

1993

S₂F₁₀

disulphur decafluoride

1994

C₁₄H₁₀

Anthracene

¹A_g

D_2h

1995

C₁₄H₁₄

Bibenzyl

¹A

C₂

1996

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1997

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1998

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1999

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2000

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	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SnH₄	Stannane	snh4
11	Sb	Antimony atom	sb
12	SbH	Antimony monohydride	sbh
13	SbH₃	Stibine	sbh3
14	Cr	Chromium atom	cr
15	Te	Tellurium atom	te
16	Te⁺	Tellurium atom cation	te+
17	TeH	Telluryl radical	teh
18	H₂Te	Hydrogen Telluride	h2te
19	Mn	Manganese atom	mn
20	I	Iodine atom	iodine
21	I^-	Iodine atom anion	iodine-
22	I⁺	Iodine atom cation	iodine+
23	HI	Hydrogen iodide	hi
24	HI⁺	Hydrogen iodide cation	hi+
25	H₂I⁺	Iodonium	h2i+
26	Fe	Iron atom	fe
27	Xe	Xenon atom	xe
28	NeH	neon hydrogen	neh
29	XeH⁺	Xenon, protonated	xeh+
30	Co	Cobalt atom	cobalt
31	Ni	Nickel atom	ni
32	Li₂^-	lithium diatomic anion	li2-
33	NaLi^-	lithium sodium anion	lina-
34	SiC⁺	silicon monocarbide cation	sic+
35	TiN	Titanium mononitride	tin
36	SbN	Antimony nitride	sbn
37	TeO	Tellurium monoxide	teo
38	Te₂	Tellurium diatomic	te2
39	H₂ONH₃	Water Ammonia Dimer	h2onh3
40	LiI	Lithium Iodide	lii
41	NaI	Sodium Iodide	nai
42	KI	Potassium Iodide	ki
43	ZnF^-	Zinc monofluoride anion	znf-
44	ZnF⁺	Zinc monofluoride cation	znf+
45	AlI	Aluminum monoiodide	ali
46	SbF	Antimony monofluoride	sbf
47	SbCl	Antimony monochloride	sbcl
48	IO	Iodine monoxide	io
49	ClF^-	clorine monofluoride anion	clf-
50	IF	Iodine monofluoride	if
51	ICl	Iodine monochloride	icl
52	IBr	Iodine monobromide	ibr
53	I₂	Iodine diatomic	i2
54	I₂⁺	Iodine diatomic cation	i2+
55	HOI	Hypoiodous acid	hoi
56	FHF	Hydrogen difluoride	fhf
57	CH₃Cl⁺	Methyl chloride cation	ch3cl+
58	CH₃I	methyl iodide	ch3i
59	SiH₃I	Silyl Iodide	sih3i
60	CuCN	Copper cyanide	cucn
61	HCNN	diazomethyl radical	hcnn
62	NH₂BHNH₂	diaminoborane	nh2bhnh2
63	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
64	SCTe	Carbon sulfide Telluride	scte
65	TeO₂	Tellurium Dioxide	teo2
66	CS₂H⁺	Carbon disulfide, protonated	cs2h+
67	HNNO	nitrosoazane	hnno
68	CH₃CO^-	Acetyl anion	ch3co-
69	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
70	H₂OH₂CO	water formaldehyde dimer	h2oh2co
71	CH₃OHH₂O	methanol water dimer	ch3ohh2o
72	H₂OCH₃OH	water methanol dimer	h2och3oh
73	ICN	Cyanogen iodide	icn
74	INO	Nitrosyl iodide	ino
75	I₃^-	triiodide	i3-
76	CH₂FI	fluoroiodomethane	ch2fi
77	CH₂ClI	chloroiodomethane	ch2cli
78	CH₂BrI	bromoiodomethane	ch2bri
79	CH₂I₂	Diiodomethane	ch2i2
80	CH₂CHF⁺	fluoroethene cation	ch2chf+
81	C₂H₃I	Vinyl iodide	c2h3i
82	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
83	C₂H₅I	Ethyl iodide	c2h5i
84	XeF₂	Xenon difluoride	xef2
85	B(CH₃)₃	trimethylborane	bme3
86	SiH(CH₃)₃	trimethylsilane	trimsi
87	C₃H₇N	Azetidine	azet
88	Li₂O₂	dilithium dioxide	li2o2
89	TeO₃	Tellurium trioxide	teo3
90	C₂H₂CO	cyclopropenone	c2h2co
91	HCCCHO	2-propynal	hcccho
92	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
93	H₂CS₃	thiocarbonic acid	h2cs3
94	C₂H₃NO	Nitrosoethylene	c2h3no
95	C₃H₄O	2-Propyn-1-ol	c107197
96	C₃H₄O	Methylketene	c6004440
97	NH₂CONH₂⁺	Urea cation	urea+
98	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
99	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
100	HCOOHH₂O	Formic acid water dimer	hcoohh2o
101	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
102	CH₃SOCH₃	Dimethyl sulfoxide	dmso
103	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
104	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
105	Na₂F₂	Sodium Fluoride Dimer	na2f2
106	AlBr₃	Aluminum Bromide	albr3
107	ClO₃	Chlorine trioxide	clo3
108	BrO₃^-	Bromate anion	bro3-
109	SbF₃	Antimony Trifluoride	sbf3
110	SbCl₃	Antimony Trichloride	sbcl3
111	AsBr₃	Arsenic tribromide	asbr3
112	NI₃	Nitrogen triiodide	ni3
113	PI₃	Phosphorus triiodide	pi3
114	IF₃	iodone trifluoride	if3
115	CHF₂I	difluoroiodomethane	chf2i
116	CHFClI	fluorochloroiodomethane	chfcli
117	CHCl₂I	dichloroiodomethane	chcl2i
118	CHI₃	Iodoform	chi3
119	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
120	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
121	CH₂CFCH₃	2-fluoropropene	2fpro
122	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
123	C₅H₇	1,3-pentadienyl radical	pdyl
124	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
125	C₅H₈	Cyclopentene	c142290
126	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
127	C₂H₃N₃	1H-1,2,4-Triazole	c288880
128	C₄H₅N	2H-pyrrole	pyrrole2
129	C₄H₅N	3H-pyrrole	pyrrole3
130	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
131	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
132	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
133	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
134	C₄H₄O⁺	Furan cation	furan+
135	C₄H₈O	Furan, tetrahydro-	thf
136	C₄H₁₀O⁺	1-Butanol cation	butanol1+
137	CCl₄⁺	Carbon tetrachloride cation	ccl4+
138	CF₃I	trifluoroiodomethane	cf3i
139	CCl₃I	trichloroiodomethane	ccl3i
140	CFClBrI	fluorochlorobromoiodomethane	cfclbri
141	CF₂I₂	difluorodiiodomethane	cf2i2
142	CCl₂I₂	dichlorodiiodomethane	ccl2i2
143	CBr₃I	tribromoiododmethane	cbr3i
144	CI₄	tetraiodomethane	ci4
145	SiI₄	silicon tetraiodide	sii4
146	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
147	CHClCCHCl	1,3-dichloroallene	chclcchcl
148	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
149	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
150	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
151	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
152	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
153	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
154	C₄H₉F	1-fluorobutane	butaf1
155	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
156	XeF₄	Xenon tetrafluoride	xef4
157	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
158	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
159	C₆H₅	phenyl	phenyl
160	C₆H₆	2,4-Hexadiyne	hexadiyne
161	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
162	C₆H₆	Benzene	benzene
163	C₆H₆⁺	Benzene cation	c6h6+
164	C₆H₈	(E)-hexa-1,3,5-triene	c821078
165	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
166	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
167	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
168	C₆H₈	3-Methylenecyclopentene	c930267
169	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
170	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
171	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
172	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
173	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
174	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
175	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
176	C₆H₁₀	1-Hexyne	hexyne1
177	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
178	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
179	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
180	C₆H₁₀	2-Hexyne	c764352
181	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
182	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
183	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
184	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
185	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
186	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
187	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
188	C₆H₁₂	3-methylenepentane	c760214
189	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
190	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
191	C₆H₁₂	Cyclopentane, methyl-	c96377
192	C₆H₁₂	Ethylcyclobutane	c4806615
193	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
194	C₆H₁₄	Hexane	hexane
195	C₆H₁₄	Pentane, 2-methyl-	penta2
196	C₆H₁₄	Pentane, 3-methyl-	penta3
197	C₄N₂	2-Butynedinitrile	c4n2
198	C₃H₃N₃	1,3,5-Triazine	triazine135
199	CH₃N₅	5-Aminotetrazole	c4418615
200	C₄H₄N₂	1,3-Diazine	diazine13
201	C₄H₄N₂	Pyridazine	pyridazine
202	C₄H₄N₂	Succinonitrile	c110612
203	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
204	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
205	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
206	C₅H₅N	E-2,4-pentadienenitrile	bdcn
207	C₅H₅N	Pyridine	pyridine
208	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
209	C₅H₇N	(E)-2-Pentenenitrile	c26294984
210	C₅H₇N	(E)-3-Pentenenitrile	c16529661
211	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
212	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
213	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
214	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
215	C₅H₉N	Pentanenitrile	c110598
216	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
217	C₅H₁₁N	Cyclopentanamine	cypentam
218	C₄H₁₂N₂	1,2-Butanediamine	c4426486
219	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
220	Li₂CO₃	Lithium Carbonate	li2co3
221	C₄H₄O₂	2(5H)-Furanone	furanone
222	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
223	C₂H₄N₂O₂	Oxalamide	oxalamide
224	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
225	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
226	C₂H₄O₄	Formic acid dimer	fadimer
227	C₄H₅NO	3-Methylisoxazole	isox3m
228	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
229	C₄H₅NS	4-Methylthiazole	c693958
230	C₅H₆S	Thiophene, 2-methyl-	c554143
231	C₅H₆S	Thiophene, 3-methyl-	c616444
232	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
233	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
234	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
235	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
236	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
237	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
238	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
239	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
240	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
241	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
242	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
243	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
244	C₄H₇NO	Methacrylamide	c79390
245	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
246	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
247	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
248	NH₂COOC₂H₅	Urethane	urethane
249	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
250	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
251	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
252	NH₂CONHC₂H₅	Urea, ethyl-	c625525
253	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
254	C₄H₈O₂	1,4-Dioxane	dioxan14
255	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
256	C₄H₈OS	s-Ethyl thioacetate	c625605
257	C₃H₈O₃	1,2,3-Propanetriol	glycerin
258	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
259	C₄H₉NO	Butanamide	c541355
260	C₄H₉NO	Propanamide, 2-methyl-	c563837
261	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
262	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
263	C₅H₁₀O	2-Pentanone	mpk
264	C₅H₁₀O	Cyclopentanol	c96413
265	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
266	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
267	C₅H₁₀S	Cyclopentanethiol	c1679078
268	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
269	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
270	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
271	C₄H₁₀O₂	1,3-Butanediol	budiol13
272	C₄H₁₀O₂	1,4-Butanediol	budiol14
273	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
274	C₄H₁₀OS	Diethyl sulfoxide	c70291
275	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
276	C₄H₁₁NO	Diethylhydroxylamine	c3710847
277	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
278	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
279	C₅H₁₂O	1-Pentanol	pentanol1
280	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
281	C₅H₁₂O	2-Pentanol	peol2
282	C₅H₁₂O	Butane, 1-methoxy-	meobu
283	C₅H₁₂O	Propane, 1-ethoxy-	proet
284	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
285	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
286	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
287	C₅H₁₂S	1-Pentanethiol	c110667
288	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
289	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
290	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
291	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
292	C₅H₁₂S	Ethyl propyl sulfide	c4110503
293	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
294	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
295	CF₃CN	Acetonitrile, trifluoro-	cf3cn
296	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
297	C₂F₄	Tetrafluoroethylene	c2f4
298	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
299	C₂FCl₃	fluorotrichloroethene	c2fcl3
300	C₂Cl₄	Tetrachloroethylene	c2cl4
301	PF₅	Phosphorus pentafluoride	pf5
302	PCl₅	Phosphorus pentachloride	pcl5
303	SbCl₅	Antimony pentachloride	sbcl5
304	IF₅	pentafluoroiodine	if5
305	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
306	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
307	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
308	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
309	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
310	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
311	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
312	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
313	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
314	C₆H₅CH₃	toluene	toluene
315	C₇H₈	cycloheptatriene	cht
316	C₇H₈	Quadricyclane	qucy
317	C₇H₁₆	3-methylhexane	hex3m
318	C₇H₁₆	heptane	heptane
319	C₆H₇N	2-Methylpyridine	mp
320	C₆H₅NH₂	aniline	aniline
321	N₂O₅	Dinitrogen pentoxide	n2o5
322	C₄H₂O₃	Maleic Anhydride	malan
323	C₅H₅NO	2(1H)-Pyridinone	c72762006
324	C₅H₅NO	2(3H)-Pyridinone	c9000048
325	C₅H₅NO	2(5H)-Pyridinone	c9000037
326	C₅H₅NO	2-Pyridinol	c109104
327	C₅H₅NO	3(2H)-Pyridinone	c9000004
328	C₅H₅NO	3(4H)-Pyridinone	c9000026
329	C₅H₅NO	3(6H)-Pyridinone	c9000015
330	C₅H₅NO	3-Pyridinol	c109002
331	C₅H₅NO	4(1H)-Pryidinone	c9000060
332	C₅H₅NO	4(3H)-Pryidinone	c9000059
333	C₅H₅NO	4-Pyridinol	c626642
334	C₆H₅OH	phenol	phenol
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	CH₃C₆H₄CH₃	meta-xylene	mxylene
346	CH₃C₆H₄CH₃	paraxylene	pxylene
347	C₈H₁₆	cyclooctane	cyclooct
348	C₈H₁₈	Octane	c8h18
349	C₄O₄^--	squarate dianion	c4o4--
350	C₄H₄N₂O₂	Uracil	uracil
351	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
352	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
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	C₃F₈	perfluoropropane	c3f8
358	Fe(CO)₅	Iron pentacarbonyl	ipc
359	Fe(C₅H₅)₂	ferrocene	fecp2
360	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
361	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
362	C₁₂H₈	Acenaphthylene	acenaph
363	C₁₂H₁₀	biphenyl	biphenyl
364	C₆H₁₂O₆	Inositol	inositol
365	C₆F₆	hexafluorobenzene	c6f6
366	C₁₃H₁₀	Fluorene	fluorene
367	C₁₄H₁₀	Phenanthrene	phenanthrene
368	C₁₈H₁₂	Tetracene	tetracene
369	C₆₀	Buckminsterfullerene	c60

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

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

NeH

neon hydrogen

neh

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

SiC⁺

silicon monocarbide cation

sic+

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

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

CH₃Cl⁺

Methyl chloride cation

ch3cl+

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+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

100

HCOOHH₂O

Formic acid water dimer

hcoohh2o

101

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

102

CH₃SOCH₃

Dimethyl sulfoxide

dmso

103

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

104

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

105

Na₂F₂

Sodium Fluoride Dimer

na2f2

106

AlBr₃

Aluminum Bromide

albr3

107

ClO₃

Chlorine trioxide

clo3

108

BrO₃^-

Bromate anion

bro3-

109

SbF₃

Antimony Trifluoride

sbf3

110

SbCl₃

Antimony Trichloride

sbcl3

111

AsBr₃

Arsenic tribromide

asbr3

112

NI₃

Nitrogen triiodide

ni3

113

PI₃

Phosphorus triiodide

pi3

114

IF₃

iodone trifluoride

if3

115

CHF₂I

difluoroiodomethane

chf2i

116

CHFClI

fluorochloroiodomethane

chfcli

117

CHCl₂I

dichloroiodomethane

chcl2i

118

CHI₃

Iodoform

chi3

119

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

120

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

121

CH₂CFCH₃

2-fluoropropene

2fpro

122

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

123

C₅H₇

1,3-pentadienyl radical

pdyl

124

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

125

C₅H₈

Cyclopentene

c142290

126

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

127

C₂H₃N₃

1H-1,2,4-Triazole

c288880

128

C₄H₅N

2H-pyrrole

pyrrole2

129

C₄H₅N

3H-pyrrole

pyrrole3

130

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

131

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

132

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

133

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

134

C₄H₄O⁺

Furan cation

furan+

135

C₄H₈O

Furan, tetrahydro-

thf

136

C₄H₁₀O⁺

1-Butanol cation

butanol1+

137

CCl₄⁺

Carbon tetrachloride cation

ccl4+

138

CF₃I

trifluoroiodomethane

cf3i

139

CCl₃I

trichloroiodomethane

ccl3i

140

CFClBrI

fluorochlorobromoiodomethane

cfclbri

141

CF₂I₂

difluorodiiodomethane

cf2i2

142

CCl₂I₂

dichlorodiiodomethane

ccl2i2

143

CBr₃I

tribromoiododmethane

cbr3i

144

CI₄

tetraiodomethane

ci4

145

SiI₄

silicon tetraiodide

sii4

146

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

147

CHClCCHCl

1,3-dichloroallene

chclcchcl

148

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

149

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

150

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

151

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

152

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

153

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

154

C₄H₉F

1-fluorobutane

butaf1

155

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

156

XeF₄

Xenon tetrafluoride

xef4

157

C₆H₄

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

c6h4e

158

C₆H₄

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

c6h4z

159

C₆H₅

phenyl

160

C₆H₆

2,4-Hexadiyne

hexadiyne

161

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

162

C₆H₆

Benzene

benzene

163

C₆H₆⁺

Benzene cation

c6h6+

164

C₆H₈

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

c821078

165

C₆H₈

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

hexatri135

166

C₆H₈

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

hetr234c

167

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

168

C₆H₈

3-Methylenecyclopentene

c930267

169

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

170

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

171

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

172

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

173

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

174

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

175

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

176

C₆H₁₀

1-Hexyne

hexyne1

177

C₆H₁₀

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

hexdi24ee

178

C₆H₁₀

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

hexdi24ez

179

C₆H₁₀

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

hexdi24zz

180

C₆H₁₀

2-Hexyne

c764352

181

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

182

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

183

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

184

C₆H₁₂

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

dmcb12t

185

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

186

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

187

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

188

C₆H₁₂

3-methylenepentane

c760214

189

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

190

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

191

C₆H₁₂

Cyclopentane, methyl-

c96377

192

C₆H₁₂

Ethylcyclobutane

c4806615

193

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

194

C₆H₁₄

Hexane

hexane

195

C₆H₁₄

Pentane, 2-methyl-

penta2

196

C₆H₁₄

Pentane, 3-methyl-

penta3

197

C₄N₂

2-Butynedinitrile

c4n2

198

C₃H₃N₃

1,3,5-Triazine

triazine135

199

CH₃N₅

5-Aminotetrazole

c4418615

200

C₄H₄N₂

1,3-Diazine

diazine13

201

C₄H₄N₂

Pyridazine

pyridazine

202

C₄H₄N₂

Succinonitrile

c110612

203

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

204

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

205

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

206

C₅H₅N

E-2,4-pentadienenitrile

bdcn

207

C₅H₅N

Pyridine

pyridine

208

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

209

C₅H₇N

(E)-2-Pentenenitrile

c26294984

210

C₅H₇N

(E)-3-Pentenenitrile

c16529661

211

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

212

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

213

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

214

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

215

C₅H₉N

Pentanenitrile

c110598

216

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

217

C₅H₁₁N

Cyclopentanamine

cypentam

218

C₄H₁₂N₂

1,2-Butanediamine

c4426486

219

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

220

Li₂CO₃

Lithium Carbonate

li2co3

221

C₄H₄O₂

2(5H)-Furanone

furanone

222

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

223

C₂H₄N₂O₂

Oxalamide

oxalamide

224

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

225

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

226

C₂H₄O₄

Formic acid dimer

fadimer

227

C₄H₅NO

3-Methylisoxazole

isox3m

228

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

229

C₄H₅NS

4-Methylthiazole

c693958

230

C₅H₆S

Thiophene, 2-methyl-

c554143

231

C₅H₆S

Thiophene, 3-methyl-

c616444

232

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

233

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

234

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

235

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

236

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

237

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

238

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

239

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

240

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

241

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

242

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

243

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

244

C₄H₇NO

Methacrylamide

c79390

245

C₄H₇NO

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

c1120645

246

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

247

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

248

NH₂COOC₂H₅

Urethane

urethane

249

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

250

C₅H₈O

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

c1487156

251

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

252

NH₂CONHC₂H₅

Urea, ethyl-

c625525

253

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

254

C₄H₈O₂

1,4-Dioxane

dioxan14

255

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

256

C₄H₈OS

s-Ethyl thioacetate

c625605

257

C₃H₈O₃

1,2,3-Propanetriol

glycerin

258

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

259

C₄H₉NO

Butanamide

c541355

260

C₄H₉NO

Propanamide, 2-methyl-

c563837

261

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

262

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

263

C₅H₁₀O

2-Pentanone

mpk

264

C₅H₁₀O

Cyclopentanol

c96413

265

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

266

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

267

C₅H₁₀S

Cyclopentanethiol

c1679078

268

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

269

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

270

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

271

C₄H₁₀O₂

1,3-Butanediol

budiol13

272

C₄H₁₀O₂

1,4-Butanediol

budiol14

273

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

274

C₄H₁₀OS

Diethyl sulfoxide

c70291

275

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

276

C₄H₁₁NO

Diethylhydroxylamine

c3710847

277

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

278

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

279

C₅H₁₂O

1-Pentanol

pentanol1

280

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

281

C₅H₁₂O

2-Pentanol

peol2

282

C₅H₁₂O

Butane, 1-methoxy-

meobu

283

C₅H₁₂O

Propane, 1-ethoxy-

proet

284

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

285

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

286

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

287

C₅H₁₂S

1-Pentanethiol

c110667

288

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

289

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

290

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

291

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

292

C₅H₁₂S

Ethyl propyl sulfide

c4110503

293

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

294

C₅H₁₂S

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

c6163640

295

CF₃CN

Acetonitrile, trifluoro-

cf3cn

296

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

297

C₂F₄

Tetrafluoroethylene

c2f4

298

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

299

C₂FCl₃

fluorotrichloroethene

c2fcl3

300

C₂Cl₄

Tetrachloroethylene

c2cl4

301

PF₅

Phosphorus pentafluoride

pf5

302

PCl₅

Phosphorus pentachloride

pcl5

303

SbCl₅

Antimony pentachloride

sbcl5

304

IF₅

pentafluoroiodine

if5

305

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

306

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

307

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

308

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

309

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

310

C₄H₈Cl₂

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

c2211678

311

C₄H₈Cl₂

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

c4028562

312

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

313

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

314

C₆H₅CH₃

toluene

315

C₇H₈

cycloheptatriene

cht

316

C₇H₈

Quadricyclane

qucy

317

C₇H₁₆

3-methylhexane

hex3m

318

C₇H₁₆

heptane

319

C₆H₇N

2-Methylpyridine

320

C₆H₅NH₂

aniline

321

N₂O₅

Dinitrogen pentoxide

n2o5

322

C₄H₂O₃

Maleic Anhydride

malan

323

C₅H₅NO

2(1H)-Pyridinone

c72762006

324

C₅H₅NO

2(3H)-Pyridinone

c9000048

325

C₅H₅NO

2(5H)-Pyridinone

c9000037

326

C₅H₅NO

2-Pyridinol

c109104

327

C₅H₅NO

3(2H)-Pyridinone

c9000004

328

C₅H₅NO

3(4H)-Pyridinone

c9000026

329

C₅H₅NO

3(6H)-Pyridinone

c9000015

330

C₅H₅NO

3-Pyridinol

c109002

331

C₅H₅NO

4(1H)-Pryidinone

c9000060

332

C₅H₅NO

4(3H)-Pryidinone

c9000059

333

C₅H₅NO

4-Pyridinol

c626642

334

C₆H₅OH

phenol

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

CH₃C₆H₄CH₃

meta-xylene

mxylene

346

CH₃C₆H₄CH₃

paraxylene

pxylene

347

C₈H₁₆

cyclooctane

cyclooct

348

C₈H₁₈

Octane

c8h18

349

C₄O₄^--

squarate dianion

c4o4--

350

C₄H₄N₂O₂

Uracil

uracil

351

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

352

CF₂ClCFCl₂

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

cf2clcfcl2

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

C₃F₈

perfluoropropane

c3f8

358

Fe(CO)₅

Iron pentacarbonyl

ipc

359

Fe(C₅H₅)₂

ferrocene

fecp2

360

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

361

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

362

C₁₂H₈

Acenaphthylene

acenaph

363

C₁₂H₁₀

biphenyl

364

C₆H₁₂O₆

Inositol

inositol

365

C₆F₆

hexafluorobenzene

c6f6

366

C₁₃H₁₀

Fluorene

fluorene

367

C₁₄H₁₀

Phenanthrene

phenanthrene

368

C₁₈H₁₂

Tetracene

tetracene

369

C₆₀

Buckminsterfullerene

c60

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