CCCBDB List of Species with completed calculations

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List of which calculations are completed at HF /daug-cc-pVTZ

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	D^-	Deuterium atom anion	²S	K_h
3	D⁺	Deuterium atom cation		K_h
4	H	Hydrogen atom	¹S	K_h
5	H^-	Hydrogen atom anion	²S	K_h
6	H⁺	Hydrogen atom cation		K_h
7	D₂	Deuterium diatomic	¹Σ_g	D_∞h
8	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
9	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
10	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
11	HD	Deuterium hydride	¹Σ_g	D_∞h
12	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
13	He	Helium atom	¹S	K_h
14	He	Helium atom
15	He^-	Helium atom anion	²S	K_h
16	He⁺	Helium atom cation	²S	K_h
17	HeH	Helium hydride	²Σ	C_∞v
18	HeH⁺	Helium hydride cation	¹Σ	C_∞v
19	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
20	Li	Lithium atom	²S	K_h
21	Li^-	Lithium atom anion	¹S	K_h
22	Li⁺	Lithium atom cation	¹S	K_h
23	Na	Sodium atom	²S	K_h
24	Na^-	Sodium atom anion	¹S	K_h
25	Na⁺	Sodium 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	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Zn	Zinc atom	¹S	K_h
43	Zn^-	Zinc atom anion	²P	K_h
44	Zn⁺	Zinc atom cation	²S	K_h
45	BeH	beryllium monohydride	²Σ	C_∞v
46	BeH^-	berylium monohydride anion	¹Σ	C_∞v
47	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
48	MgH	magnesium monohydride	²Σ	C_∞v
49	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
50	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
58	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
59	ZnH₂	Zinc hydride	¹A₁	C_2v
60	B	Boron atom	²P	K_h
61	B	Boron atom	⁴P	K_h
62	B^-	Boron atom anion	³P	K_h
63	B^-	Boron atom anion	¹D	K_h
64	B⁺	Boron atom cation	¹S	K_h
65	Al	Aluminum atom	²P	K_h
66	Al^-	Aluminum atom anion	³P	K_h
67	Al^-	Aluminum atom anion	¹D	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc	Scandium atom	⁴F	K_h
71	Sc⁺	Scandium cation	³D	K_h
72	Ga	Gallium atom	²P
73	Ga^-	Gallium atom anion	³P	O_h
74	Ga⁺	Gallium atom cation	¹S
75	BH	Boron monohydride	¹Σ	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	BH⁺	boron monohydride cation	²Σ	C_∞v
79	AlH	aluminum monohydride	¹Σ	C_∞v
80	AlH^-	aluminum monohydride anion	²Π	C_∞v
81	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
82	ScH	Scandium monohydride	¹Σ	C_∞v
83	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
84	GaH	Gallium monohydride	¹Σ	C_∞v
85	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
86	BH₂	boron dihydride	²A₁	C_2v
87	BH₂^-	boron dihydride anion	³B₁	C_2v
88	BH₂^-	boron dihydride anion	¹A₁	C_2v
89	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
90	AlH₂	aluminum dihydride	²A₁	C_2v
91	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
92	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
93	BH₃	boron trihydride	¹A₁^'	D_3h
94	BH₃^-	boron trihydride anion	²A₂^"	D_3h
95	BH₃^-	boron trihydride anion	²A₁	C_3v
96	BH₃⁺	boron trihydride cation	²E^'	D_3h
97	BH₃⁺	boron trihydride cation	²B₂	C_2v
98	BH₃⁺	boron trihydride cation		C_2v
99	AlH₃	aluminum trihydride	¹A₁^'	D_3h
100	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
101	AlH₃^-	aluminum trihydride anion		C_3v
102	AlH₃⁺	aluminum trihydride cation	²E	D_3h
103	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
104	ScH₃	Scandium trihydride	¹A₁^'	D_3h
105	GaH₃	Gallium trihydride	¹A₁^'	D_3h
106	BH₄	borohydride	²B₂	C_2v
107	BH₄	borohydride	²B₂	D_2d
108	BH₄^-	borohydride anion	¹A₁	T_d
109	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
110	C	Carbon atom	³P₀	K_h
111	C	Carbon atom	³P₁	K_h
112	C^-	Carbon atom anion	⁴S	K_h
113	C^-	Carbon atom anion	²D	K_h
114	C⁺	Carbon atom cation	²P	K_h
115	Si	Silicon atom	³P	K_h
116	Si	Silicon atom	¹S	K_h
117	Si^-	Silicon atom anion	⁴S	K_h
118	Si⁺	Silicon atom cation	²P	K_h
119	Ti	Titanium atom	³F	K_h
120	Ti^-	Titanium atom anion	⁴F	K_h
121	Ti⁺	Titanium atom cation	²D	K_h
122	Ge	Germanium atom	³P	K_h
123	Ge^-	Germanium anion	⁴S	K_h
124	Ge⁺	Germanium cation	²P	K_h
125	CH	Methylidyne	²Π_1/2	C_∞v
126	CH	Methylidyne	⁴Σ^-	C_∞v
127	CH^-	methylidyne anion	³Σ	C_∞v
128	CH⁺	Methylidyne cation	¹Σ	C_∞v
129	SiH	Silylidyne	²Π	C_∞v
130	SiH^-	silicon monohydride anion	³Σ	C_∞v
131	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
132	GeH	germylidene	²Π	C_∞v
133	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
134	CH₂	Methylene	³B₁	C_2v
135	CH₂	Methylene	³Σ_G	D_∞h
136	CH₂	Methylene	¹A₁	C_2v
137	CH₂^-	methylene anion	²B₁	C_2v
138	CH₂⁺	methylene cation	²A₁	C_2v
139	CH₂⁺	methylene cation	²Π	D_∞h
140	SiH₂	silicon dihydride	¹A₁	C_2v
141	SiH₂	silicon dihydride	³B₁	C_2v
142	SiH₂^-	silicon dihydride anion	²B₁	C_2v
143	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
144	GeH₂	germylene	¹A₁	C_2v
145	GeH₂^-	germylene anion	²B₁	C_2v
146	CH₃	Methyl radical	²A₁	D_3h
147	CH₃^-	methyl anion	¹A₁	C_3v
148	CH₃⁺	methyl cation	¹A₁^'	D_3h
149	SiH₃	Silyl radical	²A₁	C_3v
150	SiH₃^-	Silyl anion	¹A₁	C_3v
151	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
152	GeH₃	Germyl radical	²A₁	C_3v
153	GeH₃⁺	germyl cation	¹A₁^'	D_3h
154	CD₄	methane-d4	¹A₁	T_d
155	CH₂D₂	methane-d2	¹A₁	C_2v
156	CH₃D	methane-d	¹A₁	C_3v
157	CH₄	Methane	¹A₁	T_d
158	CH₄^-	Methane anion	²A₁	T_d
159	CH₄⁺	Methane cation	²B₁	C_2v
160	CH₄⁺	Methane cation	²T₂	T_d
161	CH₄⁺	Methane cation	²B₂	D_2d
162	CHD₃	methane-d3	¹A₁	C_3v
163	SiH₂D₂	silane-d2
164	SiH₄	Silane	¹A₁	T_d
165	SiH₄⁺	Silane cation	²B₁	C_2v
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N	Nitrogen atom	²D	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	¹Δ⁺	C_∞v
182	NH	Imidogen	¹Σ⁺	C_∞v
183	NH^-	Imidogen anion	²Π	C_∞v
184	NH⁺	imidogen cation	²Π	C_∞v
185	PH	phosphorus monohydride	³Σ^-	C_∞v
186	PH	phosphorus monohydride	¹Δ	C_∞v
187	PH	phosphorus monohydride	¹Σ⁺	C_∞v
188	PH^-	phosphorus monohydride anion	²Π	C_∞v
189	PH⁺	phosphorus monohydride cation	²Π	C_∞v
190	AsH	Arsenic monohydride	³Σ	C_∞v
191	AsH	Arsenic monohydride	¹Σ	C_∞v
192	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
193	ND₂	Amidogen-d2	²B₁	C_2v
194	NH₂	Amino radical	²B₁	C_2v
195	NH₂^-	amino anion	¹A₁	C_2v
196	NH₂⁺	Amino cation	³B₁	C_2v
197	NH₂⁺	Amino cation	¹A₁	C_2v
198	PH₂	Phosphino radical	²B₁	C_2v
199	PH₂^-	Phosphino anion	¹A₁	C_2v
200	PH₂⁺	Phosphino cation	¹A₁	C_2v
201	AsH₂	Arsenic dihydride	²A₁	C_2v
202	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
203	ND₃	Ammonia-d3	¹A₁	C_3v
204	NH₃	Ammonia	¹A₁	C_3v
205	NH₃^-	Ammonia anion	²A₁	C_3v
206	NH₃⁺	ammonia cation	²A₂^"	D_3h
207	PH₃	Phosphine	¹A₁	C_3v
208	PH₃⁺	Phosphine cation	²A₁	C_3v
209	AsH₃	Arsine	¹A₁	C_3v
210	AsH₃⁺	Arsine cation	²A₁	C_3v
211	AsH₄⁺	Arsonium
212	NH₄	Ammonium radical
213	NH₄⁺	ammonium cation	¹A₁	T_d
214	PH₄	Phosphoranyl radical
215	PH₄⁺	phosphonium cation
216	O	Oxygen atom	³S	K_h
217	O^-	Oxygen atom anion	²P	K_h
218	O⁺	Oxygen atom cation	⁴S	K_h
219	S	Sulfur atom	³P	K_h
220	S	Sulfur atom
221	S^-	Sulfur atom anion	²P	K_h
222	S⁺	Sulfur atom cation	⁴S	K_h
223	Se	Selenium atom	³P	K_h
224	Se^-	Selenium atom anion	²P	K_h
225	Se⁺	Selenium atom cation	⁴S	K_h
226	DO	Hydroxyl-d	²Π	C_∞v
227	OH	Hydroxyl radical	²Π	C_∞v
228	OH^-	hydroxide anion	¹Σ	C_∞v
229	OH⁺	hydoxyl cation	³Σ	C_∞v
230	OH⁺	hydoxyl cation	³Π	C_∞v
231	OH⁺	hydoxyl cation	¹Σ	C_∞v
232	DS	Mercapto-d	²Π	C_∞v
233	HS	Mercapto radical	²Π	C_∞v
234	HS^-	mercapto anion	¹Σ	C_∞v
235	HS⁺	sulfur monohydride cation	³Σ	C_∞v
236	HS⁺	sulfur monohydride cation	¹Π	C_∞v
237	HSe	Selenium monohydride	²Π	C_∞v
238	HSe^-	selenium monohydride anion	¹Σ	C_∞v
239	HSe⁺	selenium monohydride cation	³Σ	C_∞v
240	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
241	D₂O	Deuterium oxide	¹A₁	C_2v
242	H₂O	Water	¹A₁	C_2v
243	H₂O^-	water anion	²A₁	C_2v
244	H₂O^-	water anion	²A^'	C_s
245	H₂O⁺	water cation	²B₁	C_2v
246	HDO	Water-d1	¹A₁	C_2v
247	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
248	H₂S	Hydrogen sulfide	¹A₁	C_2v
249	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
250	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
251	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
252	H₂Se	Hydrogen selenide	¹A₁	C_2v
253	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
254	H₃O⁺	hydronium cation	¹A₁	C_3v
255	H₃S⁺	Sulfonium cation	¹A₁	C_3v
256	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
257	F	Fluorine atom	²P	K_h
258	F^-	Fluorine atom anion	¹S	K_h
259	F⁺	Fluorine atom cation	³S	K_h
260	Cl	Chlorine atom	²P	K_h
261	Cl^-	Chlorine atom anion	¹S	K_h
262	Cl^-	Chlorine atom anion		K_h
263	Cl⁺	Chlorine atom cation	³P	K_h
264	Cl⁺	Chlorine atom cation	¹D	K_h
265	Br	Bromine atom	²P	K_h
266	Br^-	Bromine atom anion	¹S	K_h
267	Br⁺	Bromine atom cation	³P	K_h
268	DF	Hydrofluoric acid-d	¹Σ	C_∞v
269	HF	Hydrogen fluoride	¹Σ	C_∞v
270	HF^-	hydrogen fluoride anion	²Σ	C_∞v
271	HF⁺	hydrogen fluoride cation	²Π	C_∞v
272	DCl	Hydrochloric acid-d	¹Σ	C_∞v
273	HCl	Hydrogen chloride	¹Σ	C_∞v
274	HCl^-	hydrogen chloride anion	²Σ	C_∞v
275	HCl⁺	hydrogen chloride cation	²Π	C_∞v
276	HBr	hydrogen bromide	¹Σ	C_∞v
277	HBr^-	hydrogen bromide anion	²Σ	C_∞v
278	HBr⁺	hydrogen bromide cation	²Π	C_∞v
279	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
280	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
281	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
282	Ne	Neon atom	¹S	K_h
283	Ne	Neon atom
284	Ne^-	Neon atom anion	²S	K_h
285	Ne⁺	Neon atom cation	²P	K_h
286	Ar	Argon atom	¹S	K_h
287	Ar^-	Argon atom anion	²S	K_h
288	Ar⁺	Argon atom cation	²P	K_h
289	Fe	Iron atom	⁵D	K_h
290	Kr	Krypton atom	¹S	K_h
291	HeLi⁺	Helium Lithium cation
292	NeH	neon hydrogen	²Σ	C_∞v
293	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
294	ArH⁺	Argon hydride cation	¹Σ	C_∞v
295	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
296	Li₂	Lithium diatomic	¹Σ_g	D_∞v
297	Li₂	Lithium diatomic	³Σ_u	D_∞v
298	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
299	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
300	NaLi	lithium sodium	¹Σ	C_∞v
301	NaLi^-	lithium sodium anion	²Σ	C_∞v
302	NaLi⁺	lithium sodium cation	²Σ	C_∞v
303	Na₂	Sodium diatomic	¹Σ_g	D_∞h
304	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
305	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
306	Cu₂	Copper diatomic	¹Σ_g	D_∞h
307	LiBe	Lithium Beryllium	²Σ	C_∞v
308	LiMg	Lithium magnesium	²Σ	C_∞v
309	NaBe	Sodium Beryllium	²Σ	C_∞v
310	NaMg	Sodium Magnesium	²Σ	C_∞v
311	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
312	Be₂	Beryllium diatomic	³Π_g	D_∞h
313	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
314	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
315	BeMg	Beryllium Magnesium	¹Σ	C_∞v
316	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
317	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
318	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
319	LiB	Lithium boride	³Π	C_∞v
320	LiAl	Lithium Aluminum
321	NaAl	Sodium aluminum	¹Σ	C_∞v
322	BeB	Beryllium monoboride	²Π	C_∞v
323	B₂	Boron diatomic	³Σ_g	D_∞h
324	B₂	Boron diatomic	¹Σ_g	D_∞h
325	B₂	Boron diatomic	⁵Σ_u	D_∞h
326	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
327	B₂⁺	Boron diatomic cation	²Π	D_∞h
328	BAl	Boron Aluminum	³Σ	C_∞v
329	Al₂	Aluminum diatomic	³Σ_g	D_∞h
330	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
331	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
332	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
333	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
334	BGa	Boron Gallium	³Σ	C_∞v
335	AlGa	Aluminum Gallium	³Σ	C_∞v
336	AlGa	Aluminum Gallium	¹Σ	C_∞v
337	Ga₂	Gallium diatomic	³P_iu
338	HBBH	Diborane(2)	³Σ_G	D_∞h
339	LiBH₄	Lithium borohydride	¹A₁	C_3v
340	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
341	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
342	B₂H₆	Diborane	¹A_g	D_2h
343	B₂H₆⁺	Diborane cation
344	Al₂H₆	dialane	¹A_G	D_2h
345	Ga₂H₆	digallane	¹A_G	D_2h
346	LiC	Lithium Carbide	⁴Σ	C_∞v
347	BeC	Beryllium Carbide	³Σ^-	C_∞v
348	BC	boron monocarbide	⁴Σ^-	C_∞v
349	BC	boron monocarbide	²Π	C_∞v
350	BC^-	boron monocarbide anion	³Π_u	C_∞v
351	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
352	BC⁺	boron monocarbide cation	³Σ	C_∞v
353	BC⁺	boron monocarbide cation	¹Σ	C_∞v
354	AlC	Aluminum carbide	⁴Σ	C_∞v
355	BSi	Boron silicide	⁴Σ	C_∞v
356	BSi	Boron silicide	²Σ	C_∞v
357	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
358	C₂	Carbon diatomic	³Π_u	D_∞h
359	C₂	Carbon diatomic	¹Π_u
360	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
361	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
362	C₂⁺	carbon diatomic cation	²Π	D_∞h
363	SiC	silicon monocarbide	³Σ	C_∞v
364	SiC	silicon monocarbide	¹Σ	C_∞v
365	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
366	SiC⁺	silicon monocarbide cation	²Π	C_∞v
367	Si₂	Silicon diatomic	³Σ_g	D_∞h
368	Si₂	Silicon diatomic	¹Σ_g	D_∞h
369	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
370	Si₂⁺	silcon diatomic cation	²Π	D_∞h
371	GeC	Germanium monocarbide	¹Σ	C_∞v
372	GeC	Germanium monocarbide
373	SiGe	Silicon Germanium
374	Ge₂	Germanium diatomic	³Σ_g	D_∞h
375	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
376	C₂H	Ethynyl radical	²Σ	C_∞v
377	C₂H^-	Ethynyl anion	¹Σ	C_∞v
378	C₂H⁺	Ethynyl cation	³Π	C_∞v
379	C₂H⁺	Ethynyl cation	¹A^'	C_s
380	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
381	ZnCH₂	Zinc methylene	³B₁	C_2v
382	ZnCH₂	Zinc methylene	¹A₁	C_2v
383	ZnCH₂	Zinc methylene	¹A^'	C_s
384	C₂H₂	Acetylene	¹Σ_g	D_∞h
385	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
386	C₂H₂⁺	acetylene cation
387	CCH₂	vinylidene	¹A₁	C_2v
388	CCH₂	vinylidene	³B₂	C_2v
389	Si₂H₂	disilyne
390	Si₂H₂	disilyne
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	CH₃Li	methyl lithium	¹A₁	C_3v
394	CuCH₃	monomethyl copper	¹A₁	C_3v
395	ZnCH₃	Zinc monomethyl	²A₁	C_3v
396	CH₂BH	methyleneborane	¹A₁	C_2v
397	C₂H₃	vinyl	²A^'	C_s
398	C₂H₃^-	vinyl anion	¹A^'	C_s
399	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
400	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
401	C₂H₄	Ethylene	¹A_g	D_2h
402	C₂H₄^-	Ethylene anion	²B_2g	D_2h
403	C₂H₄^-	Ethylene anion	²A_g	C_2h
404	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
405	C₂H₄⁺	Ethylene cation	²B₃	D₂
406	CH₃CH	methylmethylene	³A^"	C_s
407	CH₂SiH₂	silaethylene	¹A₁	C_2v
408	Si₂H₄	Disilene
409	Si₂H₄	Disilene
410	Si₂H₄	Disilene
411	CH₃BH₂	methylborane	¹A^'	C_s
412	C₂H₅	Ethyl radical	²A^'	C_s
413	C₂H₅^-	Ethyl anion	¹A^'	C_s
414	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
415	C₂H₅⁺	Ethyl cation	¹A^'	C_s
416	C₂H₆	Ethane	¹A_1g	D_3d
417	C₂H₆	Ethane	¹A₁^'	D_3h
418	C₂H₆⁺	ethane cation	²B_g	C_2h
419	C₂H₆⁺	ethane cation	²A_1g	D_3d
420	CH₃SiH₃	methyl silane	¹A₁	C₃
421	Si₂H₆	disilane	¹E_u	D_3d
422	GeH₃CH₃	methyl germane	¹A₁	C_3v
423	C₂H₇⁺	Ethane, protonated	¹A	C₂
424	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
425	LiN	Lithium Nitride	³Σ	C_∞v
426	LiN	Lithium Nitride	¹Σ	C_∞v
427	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
428	LiN⁺	Lithium Nitride cation	²Π	C_∞v
429	LiP	Lithium monophosphide
430	LiP	Lithium monophosphide
431	BeN	Beryllium mononitride	⁴Σ	C_∞v
432	BeN	Beryllium mononitride	²Π	C_∞v
433	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
434	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
435	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
436	MgN	Magnesium Nitride
437	BN^-	boron nitride anion	²Σ	C_∞v
438	AlN^-	aluminum mononitride anion	²Σ	C_∞v
439	AlN⁺	aluminum mononitride cation	²Π	C_∞v
440	BP	Boron monophosphide	³Π	C_∞v
441	AlP	Aluminum monophosphide	³Σ	C_∞v
442	AlP	Aluminum monophosphide	³Π	C_∞v
443	GaN	Gallium mononitride	³Π	C_∞v
444	GaN	Gallium mononitride	¹Σ	C_∞v
445	GaP	Gallium monophosphide	³Σ	C_∞v
446	GaAs	Gallium arsenide	³Π
447	GaAs	Gallium arsenide	¹Σ
448	BN	boron nitride	³Π	C_∞v
449	BN	boron nitride	¹Σ	C_∞v
450	BN⁺	boron nitride cation	²Π	C_∞v
451	AlN	Aluminum nitride	³Π_i	C_∞v
452	AlN	Aluminum nitride	¹Σ	C_∞v
453	CN	Cyano radical	²Σ	C_∞v
454	CN^-	cyanide anion	¹Σ	C_∞v
455	CN⁺	Cyano cation	¹Σ	C_∞v
456	CP	Carbon monophosphide	²Σ	C_∞v
457	CP^-	carbon monophosphide anion	¹Σ	C_∞v
458	CP⁺	carbon monophosphide cation	³Σ	C_∞v
459	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
460	SiN	Silicon nitride	²Σ	C_∞v
461	SiN^-	silicon mononitride anion	¹Σ	C_∞v
462	SiN⁺	silicon mononitride cation	³Π	C_∞v
463	SiP	Silicon monophosphide	²Π	C_∞v
464	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
465	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
466	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
467	TiN	Titanium mononitride	²Σ	C_∞v
468	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
469	N₂	Nitrogen diatomic
470	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
471	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
472	PN	Phosphorus mononitride	¹Σ	C_∞v
473	PN^-	phosphorus nitride anion	²Π	C_∞v
474	PN⁺	phosphorus nitride cation	²Π	C_∞v
475	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
476	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
477	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
478	AsN	Arsenic mononitride	¹Σ	C_∞v
479	AsP	Arsenic monophosphide	¹Σ	C_∞v
480	As₂	Arsenic diatomic	¹Σ_g	D_∞h
481	HNB	hydrogen nitrogen boron	²Σ	C_∞v
482	HNC	hydrogen isocyanide	¹Σ	C_∞v
483	HCN	Hydrogen cyanide	¹Σ	C_∞v
484	HCN^-	Hydrogen cyanide anion	²A^'	C_s
485	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
486	HNC⁺	hydrogen isocyanide cation
487	HCP	Phosphaethyne	¹Σ	C_∞v
488	HCP⁺	Phosphaethyne cation
489	NNH	Dinitrogen monohydride	²A^'	C_s
490	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
491	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
492	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
493	LiNH₂	lithium amide
494	CNH₂	Aminomethylidyne radical	²B₂	C_2v
495	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
496	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
497	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
498	HCNH	methyleneazane	²A^'	CS cis
499	HCNH	methyleneazane	²A^'	CS trans
500	HCNH⁺	N-protonated HCN	¹Σ	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

D^-

Deuterium atom anion

²S

K_h

D⁺

Deuterium atom cation

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

²Σ

C_∞v

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

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

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

Zinc atom

¹S

K_h

Zn^-

Zinc atom anion

²P

K_h

Zn⁺

Zinc atom cation

²S

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

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

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹A₁

C_2v

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B^-

Boron atom anion

¹D

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al^-

Aluminum atom anion

¹D

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Scandium atom

⁴F

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

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 anion

²A₁

C_3v

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

100

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

101

AlH₃^-

aluminum trihydride anion

C_3v

102

AlH₃⁺

aluminum trihydride cation

²E

D_3h

103

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

104

ScH₃

Scandium trihydride

¹A₁^'

D_3h

105

GaH₃

Gallium trihydride

¹A₁^'

D_3h

106

BH₄

borohydride

²B₂

C_2v

107

BH₄

borohydride

²B₂

D_2d

108

BH₄^-

borohydride anion

¹A₁

T_d

109

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

110

Carbon atom

³P₀

K_h

111

Carbon atom

³P₁

K_h

112

C^-

Carbon atom anion

⁴S

K_h

113

C^-

Carbon atom anion

²D

K_h

114

C⁺

Carbon atom cation

²P

K_h

115

Silicon atom

³P

K_h

116

Silicon atom

¹S

K_h

117

Si^-

Silicon atom anion

⁴S

K_h

118

Si⁺

Silicon atom cation

²P

K_h

119

Titanium atom

³F

K_h

120

Ti^-

Titanium atom anion

⁴F

K_h

121

Ti⁺

Titanium atom cation

²D

K_h

122

Germanium atom

³P

K_h

123

Ge^-

Germanium anion

⁴S

K_h

124

Ge⁺

Germanium cation

²P

K_h

125

Methylidyne

²Π_1/2

C_∞v

126

Methylidyne

⁴Σ^-

C_∞v

127

CH^-

methylidyne anion

³Σ

C_∞v

128

CH⁺

Methylidyne cation

¹Σ

C_∞v

129

SiH

Silylidyne

²Π

C_∞v

130

SiH^-

silicon monohydride anion

³Σ

C_∞v

131

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

132

GeH

germylidene

²Π

C_∞v

133

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

134

CH₂

Methylene

³B₁

C_2v

135

CH₂

Methylene

³Σ_G

D_∞h

136

CH₂

Methylene

¹A₁

C_2v

137

CH₂^-

methylene anion

²B₁

C_2v

138

CH₂⁺

methylene cation

²A₁

C_2v

139

CH₂⁺

methylene cation

²Π

D_∞h

140

SiH₂

silicon dihydride

¹A₁

C_2v

141

SiH₂

silicon dihydride

³B₁

C_2v

142

SiH₂^-

silicon dihydride anion

²B₁

C_2v

143

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

144

GeH₂

germylene

¹A₁

C_2v

145

GeH₂^-

germylene anion

²B₁

C_2v

146

CH₃

Methyl radical

²A₁

D_3h

147

CH₃^-

methyl anion

¹A₁

C_3v

148

CH₃⁺

methyl cation

¹A₁^'

D_3h

149

SiH₃

Silyl radical

²A₁

C_3v

150

SiH₃^-

Silyl anion

¹A₁

C_3v

151

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

152

GeH₃

Germyl radical

²A₁

C_3v

153

GeH₃⁺

germyl cation

¹A₁^'

D_3h

154

CD₄

methane-d4

¹A₁

T_d

155

CH₂D₂

methane-d2

¹A₁

C_2v

156

CH₃D

methane-d

¹A₁

C_3v

157

CH₄

Methane

¹A₁

T_d

158

CH₄^-

Methane anion

²A₁

T_d

159

CH₄⁺

Methane cation

²B₁

C_2v

160

CH₄⁺

Methane cation

²T₂

T_d

161

CH₄⁺

Methane cation

²B₂

D_2d

162

CHD₃

methane-d3

¹A₁

C_3v

163

SiH₂D₂

silane-d2

164

SiH₄

Silane

¹A₁

T_d

165

SiH₄⁺

Silane cation

²B₁

C_2v

166

GeH₄

Germane

¹A₁

T_d

167

SiH₅⁺

Silane, protonated

168

Nitrogen atom

⁴S

K_h

169

Nitrogen atom

²D

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

¹Δ⁺

C_∞v

182

Imidogen

¹Σ⁺

C_∞v

183

NH^-

Imidogen anion

²Π

C_∞v

184

NH⁺

imidogen cation

²Π

C_∞v

185

phosphorus monohydride

³Σ^-

C_∞v

186

phosphorus monohydride

¹Δ

C_∞v

187

phosphorus monohydride

¹Σ⁺

C_∞v

188

PH^-

phosphorus monohydride anion

²Π

C_∞v

189

PH⁺

phosphorus monohydride cation

²Π

C_∞v

190

AsH

Arsenic monohydride

³Σ

C_∞v

191

AsH

Arsenic monohydride

¹Σ

C_∞v

192

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

193

ND₂

Amidogen-d2

²B₁

C_2v

194

NH₂

Amino radical

²B₁

C_2v

195

NH₂^-

amino anion

¹A₁

C_2v

196

NH₂⁺

Amino cation

³B₁

C_2v

197

NH₂⁺

Amino cation

¹A₁

C_2v

198

PH₂

Phosphino radical

²B₁

C_2v

199

PH₂^-

Phosphino anion

¹A₁

C_2v

200

PH₂⁺

Phosphino cation

¹A₁

C_2v

201

AsH₂

Arsenic dihydride

²A₁

C_2v

202

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

203

ND₃

Ammonia-d3

¹A₁

C_3v

204

NH₃

Ammonia

¹A₁

C_3v

205

NH₃^-

Ammonia anion

²A₁

C_3v

206

NH₃⁺

ammonia cation

²A₂^"

D_3h

207

PH₃

Phosphine

¹A₁

C_3v

208

PH₃⁺

Phosphine cation

²A₁

C_3v

209

AsH₃

Arsine

¹A₁

C_3v

210

AsH₃⁺

Arsine cation

²A₁

C_3v

211

AsH₄⁺

Arsonium

212

NH₄

Ammonium radical

213

NH₄⁺

ammonium cation

¹A₁

T_d

214

PH₄

Phosphoranyl radical

215

PH₄⁺

phosphonium cation

216

Oxygen atom

³S

K_h

217

O^-

Oxygen atom anion

²P

K_h

218

O⁺

Oxygen atom cation

⁴S

K_h

219

Sulfur atom

³P

K_h

220

Sulfur atom

221

S^-

Sulfur atom anion

²P

K_h

222

S⁺

Sulfur atom cation

⁴S

K_h

223

Selenium atom

³P

K_h

224

Se^-

Selenium atom anion

²P

K_h

225

Se⁺

Selenium atom cation

⁴S

K_h

226

Hydroxyl-d

²Π

C_∞v

227

Hydroxyl radical

²Π

C_∞v

228

OH^-

hydroxide anion

¹Σ

C_∞v

229

OH⁺

hydoxyl cation

³Σ

C_∞v

230

OH⁺

hydoxyl cation

³Π

C_∞v

231

OH⁺

hydoxyl cation

¹Σ

C_∞v

232

Mercapto-d

²Π

C_∞v

233

Mercapto radical

²Π

C_∞v

234

HS^-

mercapto anion

¹Σ

C_∞v

235

HS⁺

sulfur monohydride cation

³Σ

C_∞v

236

HS⁺

sulfur monohydride cation

¹Π

C_∞v

237

HSe

Selenium monohydride

²Π

C_∞v

238

HSe^-

selenium monohydride anion

¹Σ

C_∞v

239

HSe⁺

selenium monohydride cation

³Σ

C_∞v

240

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

241

D₂O

Deuterium oxide

¹A₁

C_2v

242

H₂O

Water

¹A₁

C_2v

243

H₂O^-

water anion

²A₁

C_2v

244

H₂O^-

water anion

²A^'

C_s

245

H₂O⁺

water cation

²B₁

C_2v

246

HDO

Water-d1

¹A₁

C_2v

247

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

248

H₂S

Hydrogen sulfide

¹A₁

C_2v

249

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

250

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

251

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

252

H₂Se

Hydrogen selenide

¹A₁

C_2v

253

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

254

H₃O⁺

hydronium cation

¹A₁

C_3v

255

H₃S⁺

Sulfonium cation

¹A₁

C_3v

256

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

257

Fluorine atom

²P

K_h

258

F^-

Fluorine atom anion

¹S

K_h

259

F⁺

Fluorine atom cation

³S

K_h

260

Chlorine atom

²P

K_h

261

Cl^-

Chlorine atom anion

¹S

K_h

262

Cl^-

Chlorine atom anion

K_h

263

Cl⁺

Chlorine atom cation

³P

K_h

264

Cl⁺

Chlorine atom cation

¹D

K_h

265

Bromine atom

²P

K_h

266

Br^-

Bromine atom anion

¹S

K_h

267

Br⁺

Bromine atom cation

³P

K_h

268

Hydrofluoric acid-d

¹Σ

C_∞v

269

Hydrogen fluoride

¹Σ

C_∞v

270

HF^-

hydrogen fluoride anion

²Σ

C_∞v

271

HF⁺

hydrogen fluoride cation

²Π

C_∞v

272

DCl

Hydrochloric acid-d

¹Σ

C_∞v

273

HCl

Hydrogen chloride

¹Σ

C_∞v

274

HCl^-

hydrogen chloride anion

²Σ

C_∞v

275

HCl⁺

hydrogen chloride cation

²Π

C_∞v

276

HBr

hydrogen bromide

¹Σ

C_∞v

277

HBr^-

hydrogen bromide anion

²Σ

C_∞v

278

HBr⁺

hydrogen bromide cation

²Π

C_∞v

279

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

280

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

281

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

282

Neon atom

¹S

K_h

283

Neon atom

284

Ne^-

Neon atom anion

²S

K_h

285

Ne⁺

Neon atom cation

²P

K_h

286

Argon atom

¹S

K_h

287

Ar^-

Argon atom anion

²S

K_h

288

Ar⁺

Argon atom cation

²P

K_h

289

Iron atom

⁵D

K_h

290

Krypton atom

¹S

K_h

291

HeLi⁺

Helium Lithium cation

292

NeH

neon hydrogen

²Σ

C_∞v

293

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

294

ArH⁺

Argon hydride cation

¹Σ

C_∞v

295

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

296

Li₂

Lithium diatomic

¹Σ_g

D_∞v

297

Li₂

Lithium diatomic

³Σ_u

D_∞v

298

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

299

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

300

NaLi

lithium sodium

¹Σ

C_∞v

301

NaLi^-

lithium sodium anion

²Σ

C_∞v

302

NaLi⁺

lithium sodium cation

²Σ

C_∞v

303

Na₂

Sodium diatomic

¹Σ_g

D_∞h

304

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

305

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

306

Cu₂

Copper diatomic

¹Σ_g

D_∞h

307

LiBe

Lithium Beryllium

²Σ

C_∞v

308

LiMg

Lithium magnesium

²Σ

C_∞v

309

NaBe

Sodium Beryllium

²Σ

C_∞v

310

NaMg

Sodium Magnesium

²Σ

C_∞v

311

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

312

Be₂

Beryllium diatomic

³Π_g

D_∞h

313

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

314

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

315

BeMg

Beryllium Magnesium

¹Σ

C_∞v

316

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

317

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

318

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

319

LiB

Lithium boride

³Π

C_∞v

320

LiAl

Lithium Aluminum

321

NaAl

Sodium aluminum

¹Σ

C_∞v

322

BeB

Beryllium monoboride

²Π

C_∞v

323

B₂

Boron diatomic

³Σ_g

D_∞h

324

B₂

Boron diatomic

¹Σ_g

D_∞h

325

B₂

Boron diatomic

⁵Σ_u

D_∞h

326

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

327

B₂⁺

Boron diatomic cation

²Π

D_∞h

328

BAl

Boron Aluminum

³Σ

C_∞v

329

Al₂

Aluminum diatomic

³Σ_g

D_∞h

330

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

331

Al₂

Aluminum diatomic

⁵Σ_u

D_∞h

332

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

333

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

334

BGa

Boron Gallium

³Σ

C_∞v

335

AlGa

Aluminum Gallium

³Σ

C_∞v

336

AlGa

Aluminum Gallium

¹Σ

C_∞v

337

Ga₂

Gallium diatomic

³P_iu

338

HBBH

Diborane(2)

³Σ_G

D_∞h

339

LiBH₄

Lithium borohydride

¹A₁

C_3v

340

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

341

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

342

B₂H₆

Diborane

¹A_g

D_2h

343

B₂H₆⁺

Diborane cation

344

Al₂H₆

dialane

¹A_G

D_2h

345

Ga₂H₆

digallane

¹A_G

D_2h

346

LiC

Lithium Carbide

⁴Σ

C_∞v

347

BeC

Beryllium Carbide

³Σ^-

C_∞v

348

boron monocarbide

⁴Σ^-

C_∞v

349

boron monocarbide

²Π

C_∞v

350

BC^-

boron monocarbide anion

³Π_u

C_∞v

351

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

352

BC⁺

boron monocarbide cation

³Σ

C_∞v

353

BC⁺

boron monocarbide cation

¹Σ

C_∞v

354

AlC

Aluminum carbide

⁴Σ

C_∞v

355

BSi

Boron silicide

⁴Σ

C_∞v

356

BSi

Boron silicide

²Σ

C_∞v

357

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

358

C₂

Carbon diatomic

³Π_u

D_∞h

359

C₂

Carbon diatomic

¹Π_u

360

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

361

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

362

C₂⁺

carbon diatomic cation

²Π

D_∞h

363

SiC

silicon monocarbide

³Σ

C_∞v

364

SiC

silicon monocarbide

¹Σ

C_∞v

365

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

366

SiC⁺

silicon monocarbide cation

²Π

C_∞v

367

Si₂

Silicon diatomic

³Σ_g

D_∞h

368

Si₂

Silicon diatomic

¹Σ_g

D_∞h

369

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

370

Si₂⁺

silcon diatomic cation

²Π

D_∞h

371

GeC

Germanium monocarbide

¹Σ

C_∞v

372

GeC

Germanium monocarbide

373

SiGe

Silicon Germanium

374

Ge₂

Germanium diatomic

³Σ_g

D_∞h

375

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

376

C₂H

Ethynyl radical

²Σ

C_∞v

377

C₂H^-

Ethynyl anion

¹Σ

C_∞v

378

C₂H⁺

Ethynyl cation

³Π

C_∞v

379

C₂H⁺

Ethynyl cation

¹A^'

C_s

380

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

381

ZnCH₂

Zinc methylene

³B₁

C_2v

382

ZnCH₂

Zinc methylene

¹A₁

C_2v

383

ZnCH₂

Zinc methylene

¹A^'

C_s

384

C₂H₂

Acetylene

¹Σ_g

D_∞h

385

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

386

C₂H₂⁺

acetylene cation

387

CCH₂

vinylidene

¹A₁

C_2v

388

CCH₂

vinylidene

³B₂

C_2v

389

Si₂H₂

disilyne

390

Si₂H₂

disilyne

391

Si₂H₂

disilyne

392

Si₂H₂

disilyne

393

CH₃Li

methyl lithium

¹A₁

C_3v

394

CuCH₃

monomethyl copper

¹A₁

C_3v

395

ZnCH₃

Zinc monomethyl

²A₁

C_3v

396

CH₂BH

methyleneborane

¹A₁

C_2v

397

C₂H₃

vinyl

²A^'

C_s

398

C₂H₃^-

vinyl anion

¹A^'

C_s

399

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

400

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

401

C₂H₄

Ethylene

¹A_g

D_2h

402

C₂H₄^-

Ethylene anion

²B_2g

D_2h

403

C₂H₄^-

Ethylene anion

²A_g

C_2h

404

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

405

C₂H₄⁺

Ethylene cation

²B₃

D₂

406

CH₃CH

methylmethylene

³A^"

C_s

407

CH₂SiH₂

silaethylene

¹A₁

C_2v

408

Si₂H₄

Disilene

409

Si₂H₄

Disilene

410

Si₂H₄

Disilene

411

CH₃BH₂

methylborane

¹A^'

C_s

412

C₂H₅

Ethyl radical

²A^'

C_s

413

C₂H₅^-

Ethyl anion

¹A^'

C_s

414

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

415

C₂H₅⁺

Ethyl cation

¹A^'

C_s

416

C₂H₆

Ethane

¹A_1g

D_3d

417

C₂H₆

Ethane

¹A₁^'

D_3h

418

C₂H₆⁺

ethane cation

²B_g

C_2h

419

C₂H₆⁺

ethane cation

²A_1g

D_3d

420

CH₃SiH₃

methyl silane

¹A₁

C₃

421

Si₂H₆

disilane

¹E_u

D_3d

422

GeH₃CH₃

methyl germane

¹A₁

C_3v

423

C₂H₇⁺

Ethane, protonated

¹A

C₂

424

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

425

LiN

Lithium Nitride

³Σ

C_∞v

426

LiN

Lithium Nitride

¹Σ

C_∞v

427

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

428

LiN⁺

Lithium Nitride cation

²Π

C_∞v

429

LiP

Lithium monophosphide

430

LiP

Lithium monophosphide

431

BeN

Beryllium mononitride

⁴Σ

C_∞v

432

BeN

Beryllium mononitride

²Π

C_∞v

433

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

434

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

435

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

436

MgN

Magnesium Nitride

437

BN^-

boron nitride anion

²Σ

C_∞v

438

AlN^-

aluminum mononitride anion

²Σ

C_∞v

439

AlN⁺

aluminum mononitride cation

²Π

C_∞v

440

Boron monophosphide

³Π

C_∞v

441

AlP

Aluminum monophosphide

³Σ

C_∞v

442

AlP

Aluminum monophosphide

³Π

C_∞v

443

GaN

Gallium mononitride

³Π

C_∞v

444

GaN

Gallium mononitride

¹Σ

C_∞v

445

GaP

Gallium monophosphide

³Σ

C_∞v

446

GaAs

Gallium arsenide

³Π

447

GaAs

Gallium arsenide

¹Σ

448

boron nitride

³Π

C_∞v

449

boron nitride

¹Σ

C_∞v

450

BN⁺

boron nitride cation

²Π

C_∞v

451

AlN

Aluminum nitride

³Π_i

C_∞v

452

AlN

Aluminum nitride

¹Σ

C_∞v

453

Cyano radical

²Σ

C_∞v

454

CN^-

cyanide anion

¹Σ

C_∞v

455

CN⁺

Cyano cation

¹Σ

C_∞v

456

Carbon monophosphide

²Σ

C_∞v

457

CP^-

carbon monophosphide anion

¹Σ

C_∞v

458

CP⁺

carbon monophosphide cation

³Σ

C_∞v

459

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

460

SiN

Silicon nitride

²Σ

C_∞v

461

SiN^-

silicon mononitride anion

¹Σ

C_∞v

462

SiN⁺

silicon mononitride cation

³Π

C_∞v

463

SiP

Silicon monophosphide

²Π

C_∞v

464

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

465

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

466

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

467

TiN

Titanium mononitride

²Σ

C_∞v

468

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

469

N₂

Nitrogen diatomic

470

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

471

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

472

Phosphorus mononitride

¹Σ

C_∞v

473

PN^-

phosphorus nitride anion

²Π

C_∞v

474

PN⁺

phosphorus nitride cation

²Π

C_∞v

475

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

476

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

477

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

478

AsN

Arsenic mononitride

¹Σ

C_∞v

479

AsP

Arsenic monophosphide

¹Σ

C_∞v

480

As₂

Arsenic diatomic

¹Σ_g

D_∞h

481

HNB

hydrogen nitrogen boron

²Σ

C_∞v

482

HNC

hydrogen isocyanide

¹Σ

C_∞v

483

HCN

Hydrogen cyanide

¹Σ

C_∞v

484

HCN^-

Hydrogen cyanide anion

²A^'

C_s

485

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

486

HNC⁺

hydrogen isocyanide cation

487

HCP

Phosphaethyne

¹Σ

C_∞v

488

HCP⁺

Phosphaethyne cation

489

NNH

Dinitrogen monohydride

²A^'

C_s

490

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

491

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

492

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

493

LiNH₂

lithium amide

494

CNH₂

Aminomethylidyne radical

²B₂

C_2v

495

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

496

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

497

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

498

HCNH

methyleneazane

²A^'

CS cis

499

HCNH

methyleneazane

²A^'

CS trans

500

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

501

H₂NN

Isodiazene

502

N₂H₂

(E)-diazene

¹A_g

C_2h

503

N₂H₂

(Z)-Diazene

¹A₁

C_2v

504

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

505

CH₂NH

Methanimine

¹A^'

C_s

506

CH₂NH⁺

Methanimine cation

507

CHNH₂

aminomethylene

508

CHNH₂⁺

Aminocarbene cation

509

CH₂PH

Phosphaethene

¹A^'

C_s

510

BH₂NH₂

Boranamine

511

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

512

N₂H₄

Hydrazine

¹A

C₂

513

N₂H₄⁺

hydrazine cation

²A_G

C_2h

514

P₂H₄

Diphosphine

¹A

C₂

515

CH₃NH₂

methyl amine

¹A^'

C_s

516

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

517

CH₃PH₂

Methyl phosphine

¹A^'

C_s

518

SiH₃NH₂

Silane, amino

519

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

520

BH₃PH₃

borane phosphine

521

BH₃NH₃

borane ammonia

¹A₁

C_3v

522

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

523

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

524

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

525

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

526

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

527

LiO

lithium oxide

²Σ

C_∞v

528

LiO^-

lithium oxide anion

¹Σ

C_∞v

529

LiO^-

lithium oxide anion

³Σ

C_∞v

530

LiO⁺

lithium oxide cation

³Σ

C_∞v

531

LiO⁺

lithium oxide cation

¹Σ

C_∞v

532

LiS

Lithium monosulfide

²Π

C_∞v

533

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

534

NaO

sodium monoxide

²Σ

C_∞v

535

NaO^-

sodium oxide anion

¹Σ

C_∞v

536

NaO⁺

sodium oxide cation

³Σ

C_∞v

537

NaS

Sodium sulfide

²Π

C_∞v

538

CuO

Copper Monoxide

²Π

C_∞v

539

LiSe

Lithium monoselenide

540

BeO

beryllium oxide

¹Σ

C_∞v

541

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

542

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

543

BeS

beryllium sulfide

¹Σ

C_∞v

544

MgO

magnesium oxide

¹Σ⁺

C_∞v

545

MgO^-

magnesium oxide anion

²Σ

C_∞v

546

MgO⁺

magnesium oxide cation

²Π

C_∞v

547

MgS

magnesium sulfide

¹Σ

C_∞v

548

MgS^-

magnesium sulfide anion

²Σ

C_∞v

549

MgS⁺

magnesium sulfide cation

²Π

C_∞v

550

ZnO

zinc monoxide

¹Σ

C_∞v

551

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

552

ZnS

Zinc sulfide

³Π

C_∞v

553

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

554

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

555

boron monoxide

²Σ

C_∞v

556

BO^-

boron monoxide anion

¹Σ

C_∞v

557

AlO

Aluminum monoxide

²Σ

C_∞v

558

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

559

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

560

boron sulfide

²Σ

C_∞v

561

BS^-

boron monosulfide anion

¹Σ

C_∞v

562

BS⁺

boron monosulfide cation

¹Σ

C_∞v

563

AlS

Aluminum sulfide

²Σ

C_∞v

564

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

565

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

566

ScO

Scandium monoxide

²Σ

C_∞v

567

GaO

Gallium monoxide

²Σ

C_∞v

568

GaS

Gallium monosulfide

569

BO⁺

boron monoxide cation

¹Σ

C_∞v

570

Carbon monoxide

¹Σ

C_∞v

571

Carbon monoxide

³Π

C_∞v

572

CO^-

carbon monoxide anion

²Π

C_∞v

573

CO⁺

carbon monoxide cation

²Σ

C_∞v

574

carbon monosulfide

¹Σ

C_∞v

575

CS^-

carbon monosulfide anion

²Π

C_∞v

576

CS⁺

carbon monosulfide cation

²Σ

C_∞v

577

SiO

Silicon monoxide

¹Σ

C_∞v

578

SiO^-

silicon monoxide anion

²Π

C_∞v

579

SiO⁺

silicon monoxide cation

²Σ

C_∞v

580

SiS

silicon monosulfide

¹Σ

C_∞v

581

SiS^-

silicon monosulfide anion

²Π

C_∞v

582

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

583

TiO

Titanium monoxide

³Δ

C_∞v

584

CSe

Carbon monoselenide

¹Σ

C_∞v

585

CSe^-

Carbon monoselenide anion

²Π

C_∞v

586

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

587

GeO

Germanium monoxide

¹Σ

C_∞v

588

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

589

GeS

Germanium monosulfide

¹Σ

C_∞v

590

SiSe

Silicon Monoselenide

591

SiSe⁺

Silicon Monoselenide cation

592

GeSe

Germanium monoselenide

593

Nitric oxide

²Π

C_∞v

594

NO^-

nitric oxide anion

³Σ

C_∞v

595

NO^-

nitric oxide anion

¹Δ

C_∞v

596

NO⁺

nitric oxide cation

¹Σ

C_∞v

597

Mononitrogen monosulfide

²Π

C_∞v

598

NS^-

nitrogen sulfide anion

³Σ

C_∞v

599

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

600

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

601

Phosphorus monoxide

²Π

C_∞v

602

PO^-

phosphorus monoxide anion

³Σ

C_∞v

603

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

604

phosphorus sulfide

²Σ

C_∞v

605

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

606

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

607

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

608

Vanadium monoxide

⁴Σ^-

609

AsO

Arsenic monoxide

²Π

C_∞v

610

NSe

Nitrogen monoselenide

²Π

C_∞v

611

AsS

Arsenic monosulfide

²Π

C_∞v

612

PSe

Phosphorus monoselenide

²Π

C_∞v

613

AsSe

Arsenic monoselenide

²Π

C_∞v

614

O₂

Oxygen diatomic

³Σ_g

D_∞h

615

O₂

Oxygen diatomic

¹Δ_g

D_∞h

616

O₂

Oxygen diatomic

¹Σ_u^-

D_∞h

617

O₂^-

oxygen diatomic anion

²Π

D_∞h

618

O₂^--

dioxygen dianion

619

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

620

Sulfur monoxide

³Σ

C_∞v

621

Sulfur monoxide

¹Σ

C_∞v

622

SO^-

sulfur monoxide anion

²Π

C_∞v

623

SO⁺

sulfur monoxide cation

²Π

C_∞v

624

S₂

Sulfur diatomic

³Σ_g

D_∞h

625

S₂

Sulfur diatomic

¹Σ

D_∞h

626

S₂^-

sulfur diatomic anion

²Π

D_∞h

627

S₂⁺

sulfur diatomic cation

²Π

D_∞h

628

SeO

Selenium monoxide

³Σ

C_∞v

629

SeO

Selenium monoxide

¹?

C_∞v

630

SeO^-

selenium monoxide anion

²Π

C_∞v

631

SeO⁺

selenium monoxide cation

²Π

C_∞v

632

SeS

Selenium monosulfide

³Σ

C_∞v

633

SeS^-

selenium monosulfide anion

²Π

C_∞v

634

SeS⁺

selenium monosulfide cation

²Π

C_∞v

635

Se₂

Selenium diatomic

³Σ_g

D_∞h

636

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

637

Se₂^-

selenium diatomic anion

²Π

D_∞h

638

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

639

LiOH

lithium hydroxide

¹Σ

C_∞v

640

NaOH

sodium hydroxide

¹Σ

C_∞v

641

BeOH

beryllium monohydroxide

²A^'

C_s

642

BeOH

beryllium monohydroxide

²Σ

C_∞v

643

MgOH

magnesium hydroxide

²A^'

C_s

644

HBO

Boron hydride oxide

¹Σ

C_∞v

645

HBS

hydrogen boron sulfide

¹Σ

C_∞v

646

COH

Hydroxymethylidyne

647

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

648

HCO

Formyl radical

²A^'

C_s

649

HCO^-

formyl anion

¹A^'

C_s

650

HCO⁺

Formyl cation

¹Σ

C_∞v

651

HCS

Thioformyl radical

²A^'

C_s

652

HCS

Thioformyl radical

²Π

C_∞v

653

HCS^-

Thioformyl anion

¹A^'

C_s

654

HCS^-

Thioformyl anion

³A^"

C_s

655

HCS⁺

Thioformyl cation

¹Σ

C_∞v

656

HNO

Nitrosyl hydride

¹A^'

C_s

657

HNO^-

Nitrosyl hydride anion

²A^"

C_s

658

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

659

NOH

Hydroxyimidogen

³A^"

C_s

660

NOH⁺

O-protonated nitric oxide

²A^'

C_s

661

HNS

Sulfur imide

¹A^'

C_s

662

HNS^-

Sulfur imide anion

²A

C_s

663

HO₂

Hydroperoxy radical

²A^"

C_s

664

HO₂

Hydroperoxy radical

²Π

C_∞v

665

HO₂^-

Hydroperoxy anion

¹A^'

C_s

666

HO₂⁺

Hydroperoxy cation

³A^"

C_s

667

HO₂⁺

Hydroperoxy cation

³Σ

C_∞v

668

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

669

HSO⁺

Sulfur Monoxide, S-protonated

670

SOH

Sulfur Hydroxide

671

SOH⁺

Sulfur Monoxide, protonated

672

HS₂

Thiosulfeno radical

²A^"

C_s

673

H₂CO

Formaldehyde

¹A₁

C_2v

674

H₂CO^-

formaldehyde anion

²A^'

C_s

675

H₂CO^-

formaldehyde anion

676

H₂CO⁺

formaldehyde cation

²B₂

C_2v

677

HOCH

hydroxycarbene

¹A^'

CS trans

678

HOCH

hydroxycarbene

¹A^'

CS cis

679

H₂CS

Thioformaldehyde

¹A₁

C_2v

680

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

681

H₂CSe

Selenoformaldehyde

682

H₂NO

nitroxide

²B₁

C_2v

683

H₂NO

nitroxide

²A^'

C_s

684

H₂O₂

Hydrogen peroxide

¹A

C₂

685

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

686

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

687

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

688

H₂OO

water oxide

689

HOSH

hydrogen thioperoxide

690

H₂S₂

Disulfane

¹A

C₂

691

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

692

H₂Se₂

hydrogen diselenide

693

CH₂OH

Hydroxymethyl radical

²A

C₁

694

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

695

CH₃O

Methoxy radical

²A^'

C₁

696

CH₃O^-

methoxy anion

¹A₁

C_3v

697

CH₃O⁺

Methoxy cation

³A₁

C_3v

698

CH₃S

thiomethoxy

²A^'

C_3v

699

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

700

NH₂OH

hydroxylamine

¹A^'

C_s

701

NH₂OH⁺

Hydroxylamine cation

702

NH₃O

Ammonia Oxide

¹A₁

C_3v

703

H₂POH

Phosphinous acid

¹A₁^'

CS trans

704

H₂POH

Phosphinous acid

¹A₁^'

CS cis

705

H₃PO

Phosphine oxide

¹A₁

C_3v

706

NH₂SH

Thiohydroxylamine

707

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

708

CH₃OH

Methyl alcohol

¹A^'

C_s

709

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

710

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

711

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

712

CH₃OH⁺

Methyl alcohol cation

²A

C₁

713

CH₃SH

Methanethiol

¹A^'

C_s

714

CH₃SH⁺

Methanethiol cation

²A^"

C_s

715

SiH₃OH

silanol

716

CH₃SeH

Methane selenol

¹A^'

C_s

717

NH₂OH₂⁺

protonated hydroxylamine

718

NH₃OH⁺

N-protonated hydroxylamine

719

H₂OH₂O

water dimer

¹A^'

C_s

720

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

721

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

722

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

723

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

724

LiF

lithium fluoride

¹Σ

C_∞v

725

LiCl

lithium chloride

¹Σ

C_∞v

726

LiCl^-

lithium chloride anion

²Σ

C_∞v

727

LiCl⁺

lithium chloride cation

²Π

C_∞v

728

NaF

sodium fluoride

¹Σ

C_∞v

729

NaF^-

sodium fluoride anion

²Σ

C_∞v

730

NaF⁺

sodium fluoride cation

²Σ

C_∞v

731

NaCl

Sodium Chloride

¹Σ

C_∞v

732

NaCl^-

sodium chloride anion

²Σ

C_∞v

733

NaCl⁺

sodium chloride cation

²Π

C_∞v

734

CuF

Copper monofluoride

¹Σ

C_∞v

735

LiBr

Lithium Bromide

¹Σ

C_∞v

736

LiBr^-

lithium bromide anion

²Σ

C_∞v

737

LiBr⁺

lithium bromide cation

²Π

C_∞v

738

CuCl

Copper monochloride

¹Σ

C_∞v

739

NaBr

Sodium Bromide

¹Σ

C_∞v

740

NaBr^-

sodium bromide anion

²Σ

C_∞v

741

NaBr⁺

sodium bromide cation

²Π

C_∞v

742

LiF^-

lithium fluoride anion

²Σ

C_∞v

743

LiF⁺

lithium fluoride cation

²Π

C_∞v

744

BeF

Beryllium monofluoride

²Σ

C_∞v

745

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

746

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

747

BeCl

beryllium monochloride

²Σ

C_∞v

748

MgF

Magnesium monofluoride

²Σ

C_∞v

749

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

750

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

751

MgCl

magnesium monochloride

²Σ

C_∞v

752

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

753

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

754

TiCl

Titanium Monochloride

⁴Σ

C_∞v

755

ZnF

Zinc monofluoride

²Σ

C_∞v

756

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

757

ZnCl

Zinc monochloride

²Σ

C_∞v

758

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

759

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

760

Boron monofluoride

¹Σ

C_∞v

761

BF^-

Boron monofluoride anion

²Π

C_∞v

762

BF⁺

Boron monofluoride cation

²Σ

C_∞v

763

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

764

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

765

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

766

BCl

boron monochloride

¹Σ

C_∞v

767

BCl^-

boron monochloride anion

²Π

C_∞v

768

BCl⁺

boron monochloride cation

²Σ

C_∞v

769

AlCl

Aluminum monochloride

¹Σ

C_∞v

770

AlCl^-

aluminum monochloride anion

²Π

C_∞v

771

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

772

ScF

Scandium monofluoride

¹Σ

C_∞v

773

ScF

Scandium monofluoride

³Δ

C_∞v

774

BBr

Boron monobromide

¹Σ

C_∞v

775

GaF

Gallium monofluoride

¹Σ

C_∞v

776

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

777

AlBr

Aluminum monobromide

778

GaCl

Gallium monochloride

¹Σ_G

C_∞v

779

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

780

GaBr

Gallium monobromide

781

Fluoromethylidyne

²Π

C_∞v

782

CF^-

carbon monofluoride anion

³Σ

C_∞v

783

CF^-

carbon monofluoride anion

¹Σ

C_∞v

784

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

785

CCl

carbon monochloride

²Π

C_∞v

786

CCl^-

carbon monochloride anion

³Σ

C_∞v

787

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

788

SiF

silicon monofluoride

²Π

C_∞v

789

SiF^-

silicon monofluoride anion

³Σ

C_∞v

790

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

791

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

792

SiCl

Clorosilylidyne

²Π

C_∞v

793

SiCl^-

silicon monochloride anion

³Σ

C_∞v

794

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

795

GeF

Germanium monofluoride

²Π

C_∞v

796

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

797

GeCl

Germanium monochloride

²Π

C_∞v

798

GeCl⁺

Germanium monochloride cation

799

SiBr⁺

Silicon monobromide cation

800

nitrogen fluoride

³Σ

C_∞v

801

nitrogen fluoride

¹Σ

C_∞v

802

NF^-

nitrogen monofluorine anion

²Π

C_∞v

803

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

804

NCl

nitrogen monochloride

³Σ

C_∞v

805

NCl

nitrogen monochloride

¹Σ

C_∞v

806

NCl^-

nitrogen monochloride anion

²Π

C_∞v

807

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

808

phosphorus monofluoride

³Σ

C_∞v

809

phosphorus monofluoride

¹Δ

C_∞v

810

phosphorus monofluoride

¹Σ

C_∞v

811

PF^-

phosphorus monofluoride anion

²Π

C_∞v

812

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

813

PCl

phosphorus chloride

³Σ

C_∞v

814

PCl

phosphorus chloride

¹Σ

C_∞v

815

PCl^-

phosphorus monochloride anion

²Π

C_∞v

816

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

817

AsF

Arsenic monofluoride

³Σ

C_∞v

818

AsF

Arsenic monofluoride

¹Δ

C_∞v

819

AsF

Arsenic monofluoride

¹Σ

C_∞v

820

NBr

nitrogen monobromide

³Σ^-

C_∞v

821

AsCl

Arsenic monochloride

³Σ

C_∞v

822

PBr

Phosphorus monobromide

823

Oxygen monofluoride

²Π

C_∞v

824

FO^-

flourine oxide anion

¹Σ

C_∞v

825

FO⁺

fluorine monoxide cation

³Σ

C_∞v

826

ClO

Monochlorine monoxide

²Π

C_∞v

827

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

828

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

829

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

830

Monosulfur monofluoride

²Π

C_∞v

831

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

832

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

833

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

834

SCl

sulfur monochloride

²Π

C_∞v

835

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

836

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

837

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

838

BrO

Bromine monoxide

²Π

C_∞v

839

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

840

BrO⁺

Bromine monoxide cation

841

SeF

Selenium monofluoride

²Π

C_∞v

842

SBr

Sulfur monobromide radical

843

SBr⁺

Sulfur monobromide cation

844

SeCl

Selenium monochloride

²Π

C_∞v

845

SeBr

Selenium monobromide

846

BrCl

Bromine monochloride

¹Σ

C_∞v

847

F₂

Fluorine diatomic

¹Σ_g

D_∞h

848

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

849

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

850

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

851

ClF^-

clorine monofluoride anion

²Σ

C_∞v

852

ClF⁺

clorine monofluoride cation

²Π

C_∞v

853

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

854

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

855

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

856

BrF

Bromine monofluoride

¹Σ

C_∞v

857

BrF^-

bromine fluoride anion

²Σ

C_∞v

858

BrF⁺

bromine fluoride cation

²Π

C_∞v

859

BrCl^-

bromine chloride anion

²Σ

C_∞v

860

BrCl⁺

bromine chloride cation

²Π

C_∞v

861

Br₂

Bromine diatomic

¹Σ_g

D_∞h

862

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

863

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

864

HCF

Fluoromethylene

¹A^'

C_s

865

HCF

Fluoromethylene

³A^"

C_s

866

HCCl

Chloromethylene

¹A^'

C_s

867

HCCl

Chloromethylene

³A^"

C_s

868

HCCl

Chloromethylene

³Σ

C_∞v

869

HSiF

fluorosilylene

870

HSiCl

Chlorosilylene

871

HSiBr

monobromosilylene

872

CHBr

bromomethylene

¹A^'

C_s

873

CHBr

bromomethylene

³A^"

C_s

874

HOF

Hypofluorous acid

¹A^'

C_s

875

DOCl

Hypochlorous acid-d

¹A^'

C_s

876

HOCl

hypochlorous acid

¹A^'

C_s

877

HOCl⁺

hypochlorous acid cation

878

HOBr

Hypobromous acid

¹A^'

C_s

879

HOBr⁺

Hypobromous acid cation

²A^"

C_s

880

FHF

Hydrogen difluoride

²Π

D_∞h

881

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

882

ClFH⁺

Chlorine fluoride, F-protonated

883

FClH⁺

Chlorine fluoride, Cl-protonated

884

CH₂Br

bromomethyl radical

²A^'

C_s

885

CH₂Br

bromomethyl radical

886

CH₂F

fluoromethyl radical

²A

C_s

887

CH₂F⁺

fluoromethyl cation

888

CH₂Cl⁺

chloromethyl cation

889

CH₂Cl

chloromethyl radical

²A^'

C_s

890

CH₂Cl

chloromethyl radical

²B₁

C_2v

891

NH₂F

monofluoroamine

¹A^'

C_s

892

NH₂Cl

chloramine

¹A^'

C_s

893

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

894

CH₃F⁺

methyl fluoride cation

895

CD₃F

methylfluoride-d3

¹A₁

C_3v

896

CH₃F

Methyl fluoride

¹A₁

C_3v

897

CD₃Cl

methyl chloride d3

¹A₁

C_3v

898

CH₃Cl

Methyl chloride

¹A₁

C_3v

899

CH₃Cl⁺

Methyl chloride cation

900

SiH₃F

monofluorosilane

¹A₁

C_3v

901

SiH₃Cl

chlorosilane

¹A₁

C₁

902

CH₃Br

methyl bromide

¹A₁

C_3v

903

GeH₃F

monofluorogermane

904

GeH₃Cl

monochlorogermane

905

SiH₃Br

bromosilane

¹A₁

C_3v

906

NH₃Cl⁺

protonated monochloroammonia

907

NH₄Cl

Ammonium chloride

908

Ne₂

Neon diatomic

¹Σ_g

D_∞h

909

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

910

Ar₂

Argon diatomic

¹S_g

D_∞h

911

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

912

Li₃

Lithium trimer

²B₂

C_2v

913

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

914

C₃

carbon trimer

¹Σ_g

D_∞h

915

C₃

carbon trimer

¹A₁

C_2v

916

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

917

C₃⁺

carbon trimer cation

²B₂

C_2v

918

SiC₂

Silicon dicarbide

919

C₃H₃

cyclopropenyl radical

²E^"

D_3h

920

C₃H₃

Propargyl radical

²B₁

C_s

921

C₃H₃^-

Propargyl anion

¹A^'

C_s

922

C₃H₃^-

Propargyl anion

¹A₁

C_2v

923

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

924

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

925

C₃H₄

cyclopropene

¹A₁

C_2v

926

CH₂CCH₂

allene

¹A₁

D_2d

927

CH₃CCH

propyne

¹A^'

C_3v

928

C₃H₅

Allyl radical

²A₂

C_2v

929

C₃H₅

Allyl radical

²A^"

C_s

930

C₃H₅⁺

Allyl cation

¹A₁

C_2v

931

CH₃CHCH

1-propenyl radical

²A^'

C_s

932

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

933

Zn(CH₃)₂

dimethyl zinc

¹A_1G

D_3d

934

Zn(CH₃)₂

dimethyl zinc

¹A₁

C_2v

935

C₃H₆

Cyclopropane

¹A₁^'

D_3h

936

CH₂CHCH₃

Propene

¹A^'

C_s

937

C₃H₇

n-Propyl radical

²A^"

C₁

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

CuCN

Copper cyanide

¹Σ

C_∞v

950

CuCN

Copper cyanide

³Π

C_s

951

AlCN

Aluminum monocyanide

952

AlNC

Aluminum isocyanide

953

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

954

CNN

Diazocarbene

955

NCN

Cyanoimidogen

³Σ_g

D_∞h

956

NCN

Cyanoimidogen

¹Σ_g

D_∞h

957

N₃

azide radical

²Π_g

D_∞h

958

N₃^-

azide anion

¹Σ_G

D_∞h

959

N₃⁺

azide cation

³Σ_g

D_∞h

960

HCCN

cyanomethylene

³A^"

C_s

961

HCCN

cyanomethylene

³Σ

C_∞v

962

HN₃

hydrogen azide

¹A^'

C_s

963

HN₃⁺

Hydrazoic acid cation

964

HNCNH

diiminomethane

¹A

C₂

965

CH₂N₂

diazirine

¹A₁

C_2v

966

CH₂NN

diazomethane

¹A₁

C_2v

967

NH₂CN

cyanamide

¹A^'

C_s

968

NH₂CN

cyanamide

¹A₁

C_2v

969

HNNNH⁺

1,2-Triazadienium

970

NH₂NN⁺

hydrazoic acid, protonated

971

CH₃CN

Acetonitrile

¹A₁

C_3v

972

CH₃CN^-

acetonitrile anion

²E

C_3v

973

CH₃CN^-

acetonitrile anion

²A^'

C_s

974

CH₃CN⁺

Acetonitrile cation

²E

C_3v

975

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

976

CH₃NC

methyl isocyanide

¹A₁

C_3v

977

HCNCH₂⁺

2H-Azirine cation

978

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

979

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

980

NH₂CNH⁺

cyanamide, cn protonated

981

NH₃CN⁺

cyanamide, amine protonated

982

CH₂CHNH

vinylazine

²A^"

CS cis

983

CH₂CHNH

vinylazine

²A^"

CS trans

984

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

985

NHCHNH₂

aminomethanimine

¹A

C₁

986

C₂H₅N

Aziridine

¹A^'

C₁

987

CH₂CHNH₂

aminoethene

¹A

C₁

988

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

989

CH₃CHNH

ethanimine

¹A^'

CS NH up

990

CH₃CHNH

ethanimine

¹A^'

CS NH down

991

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

992

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

993

NH₂CH₂NH₂

diaminomethane

¹A

C₂

994

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

995

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

996

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

997

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

998

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

999

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1000

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1001

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1002

Li₂S

dilithium sulfide

¹A₁

C_2v

1003

Na₂O

disodium monoxide

¹Σ_g

Linear

1004

Na₂O

disodium monoxide

¹A₁

C_2v

1005

Na₂S

Sodium sulfide

1006

Na₂S

Sodium sulfide

1007

LiO₂

Lithium dioxide

1008

NaO₂

Sodium superoxide

1009

CCO

Dicarbon monoxide

³Σ

C_∞v

1010

CCO

Dicarbon monoxide

¹Π

C_∞v

1011

CNO^-

fulminate

¹Σ

C_∞v

1012

NCO

isocyanato radical

²Π

C_∞v

1013

NCO^-

cyanate

¹Σ

C_∞v

1014

SCN

thiocyanato radical

²Π

C_∞v

1015

SCN^-

thiocyanide anion

¹Σ

C_∞v

1016

BO₂

Boron dioxide

²A^'

D_∞h

1017

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1018

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1019

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

1020

N₂O

Nitrous oxide

¹Σ

C_∞v

1021

N₂O^-

Nitrous oxide anion

²A^'

C_s

1022

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1023

NNS

Nitrogen sulfide

¹Σ

C_∞v

1024

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1025

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1026

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1027

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

1028

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1029

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1030

OCS

Carbonyl sulfide

¹Σ

C_∞v

1031

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1032

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1033

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1034

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1035

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1036

TiO₂

Titanium dioxide

¹A₁

C_2v

1037

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1038

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1039

OCSe

Carbonyl selenide

¹Σ

C_∞v

1040

SCSe

Carbon sulfide selenide

1041

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1042

CSe₂

Carbon diselenide

¹A₁

D_∞h

1043

NO₂

Nitrogen dioxide

²A₁

C_2v

1044

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1045

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1046

NSO

sulfinyl amidogen

1047

PO₂

Phosphorus dioxide

²A₁

C_2v

1048

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1049

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1050

SNO

Nitrogen oxide sulfide

1051

AsO₂

Aresenic dioxide

²A₁

C_2v

1052

O₃

Ozone

¹A₁

C_s

1053

O₃^-

Ozone anion

²B₁

C_2v

1054

O₃^-

Ozone anion

C_s

1055

O₃⁺

Ozone cation

²A₁

C_2v

1056

SO₂

Sulfur dioxide

¹A₁

C_2v

1057

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1058

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1059

SSO

Disulfur monoxide

¹A^'

C_s

1060

S₃

Sulfur trimer

¹A₁

C_2v

1061

S₃^-

Sulfur trimer anion

²B₁

C_2v

1062

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1063

SeO₂

Selenium dioxide

¹A₁

C_2v

1064

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1065

HCCO

ketenyl radical

²Π

C_∞v

1066

HCCO

ketenyl radical

²A^"

C_s

1067

HCNO

fulminic acid

¹Σ

C_∞v

1068

HCNO

fulminic acid

¹A^'

C_s

1069

HNCO

Isocyanic acid

¹A^'

C_s

1070

HOCN

cyanic acid

¹A^'

C_s

1071

HCO₂^-

formate anion

¹A₁

C_2v

1072

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1073

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1074

HCOO

formate neutral radical

²A^'

C_s

1075

HOCO

Hydrocarboxyl radical

¹A^'

cis

1076

HOCO

Hydrocarboxyl radical

¹A^'

trans

1077

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1078

HNO₂

Nitrous acid

¹A^'

C_s

1079

HNO₂⁺

nitrous acid cation

²A^'

C_s

1080

O₃H⁺

protonated ozone

¹A^'

C_s

1081

O₃H⁺

protonated ozone

1082

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1083

C₂H₂O

Oxirene

¹A₁

C_2v

1084

CH₂CO

Ketene

¹A₁

C_2v

1085

CH₂CO⁺

Ketene cation

²B₁

C_2v

1086

HCCOH

ethynol

¹A^'

C_s

1087

CH₂CS

Thioketene

1088

Mg(OH)₂

Magnesium dihydroxide

¹A_g

C_2h

1089

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1090

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1091

NH₂NO

Nitrosamide

¹A

C₁

1092

CH₂O₂

Dioxirane

¹A₁

C_2v

1093

H₂COO

Dioxymethyl radical

²A^'

C_s

1094

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1095

HCOOH

Formic acid

¹A^'

C_s

1096

HCOOH

Formic acid

1097

H₂O₃

Hydrogen trioxide

¹A

C₂

1098

HSSSH

trisulfane

¹A

C₂

1099

HSSSH

trisulfane

¹A^'

C_s

1100

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1101

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1102

BH₃CO

Borane carbonyl

¹A₁

C_3v

1103

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1104

CH₂CHO

Vinyloxy radical

²A^"

C_s

1105

CH₃CO

Acetyl radical

²A^'

C_s

1106

CH₃CO^-

Acetyl anion

¹A^'

C_s

1107

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1108

CH₂NOH

formaldoxime

¹A^'

C_s

1109

CH₃NO

nitrosomethane

¹A^'

C_s

1110

CHONH₂

formamide

¹A^'

Planar

1111

CHONH₂

formamide

¹A

Non-Planar

1112

CNOH₃

1,2-oxaziridine

¹A

C₁

1113

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1114

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1115

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1116

NHCHSH

Methanimidothioic acid

1117

CH₂OOH

CH2OOH radical

²A

C₁

1118

CH₃OO

methylperoxy radical

²A^"

C_s

1119

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1120

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1121

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1122

CH₃OO⁺

methylperoxy cation

¹A^'

CS eclipsed

1123

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1124

C₂H₄O⁺

ethylene oxide cation

1125

CH₂CHOH

ethenol

¹A^'

C_s

1126

CH₃CHO

Acetaldehyde

¹A^'

C_s

1127

CH₃CHO⁺

acetaldehyde cation

1128

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1129

C₂H₄S

Thiirane

¹A₁

C_2v

1130

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1131

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1132

NH₂CHOH⁺

Formamide, O-protonated

1133

CH₂(OH)₂

methanediol

¹A

C₂

1134

CH₃OOH

Methyl peroxide

¹A

C₁

1135

CH₃SSH

Hydrogen methyl disulfide

1136

HSCH₂SH

Methanedithiol

1137

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1138

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1139

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1140

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1141

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1142

CH₃OCH₂

methoxymethyl radical

²A

C₁

1143

CH₃CH₂OH

Ethanol

¹A^'

C_s

1144

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1145

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1146

CH₃CH₂SH

ethanethiol

¹A

C₁

1147

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1148

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1149

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1150

H₂OCH₃OH

water methanol dimer

¹A

C₁

1151

CuF₂

Copper difluoride

²Π_g

D_∞h

1152

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1153

ZnF₂

Zinc difluoride

¹A₁

C_2v

1154

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1155

FCN

Cyanogen fluoride

¹Σ

C_∞v

1156

ClCN

chlorocyanogen

¹Σ

C_∞v

1157

BrCN

Cyanogen bromide

¹Σ

C_∞v

1158

FBO

Boron monofluoride monoxide

1159

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1160

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1161

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1162

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1163

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1164

ZnCl₂

Zinc dichloride

¹A₁

C_2v

1165

BeBr₂

Beryllium bromide

1166

FCO

Carbonyl fluoride

²A^'

C_s

1167

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1168

ClCO

carbonyl monochloride

²A^'

C_s

1169

ClCO

carbonyl monochloride

²Σ

C_∞v

1170

BF₂

Boron difluoride radical

²A₁

C_2v

1171

FNO

Nitrosyl fluoride

¹A^'

C_s

1172

ClNO

Nitrosyl chloride

¹A^'

C_s

1173

BrNO

Nitrosyl bromide

¹A^'

C_s

1174

CF₂

Difluoromethylene

¹A₁

D_∞h

1175

CF₂

Difluoromethylene

³B₁

C_2v

1176

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1177

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1178

CFCl

chlorofluoromethylene

¹A^'

C_s

1179

SiF₂

Silicon difluoride

¹A₁

C_2v

1180

SiF₂

Silicon difluoride

³B₁

C_2v

1181

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1182

CCl₂

dichloromethylene

¹A₁

C_2v

1183

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1184

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1185

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1186

GeF₂

Germanium difluoride

¹A₁

C_2v

1187

GeCl₂

Germanium dichloride

¹A₁

C_2v

1188

CBr₂

dibromomethylene

¹A₁

C_2v

1189

CBr₂

dibromomethylene

³B₁

C_2v

1190

FOO

Dioxygen monofluoride radical

²A^"

C_s

1191

FOO⁺

Fluorine dioxide cation

1192

ClOO

chloroperoxy radical

²A^"

C_s

1193

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1194

OClO

Chlorine dioxide

²B₁

D_∞h

1195

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1196

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1197

ClSO

Sulfur chloride oxide

²A^"

C_s

1198

ClS₂

Sulfur chloride

²A^"

C_s

1199

BrOO

Bromine dioxide

1200

OBrO

Bromine dioxide radical

²B₁

C_2v

1201

NF₂

Difluoroamino radical

²B₁

C_2v

1202

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1203

PF₂

Phosphorus difluoride

1204

PF₂⁺

Phosphorus difluoride cation

1205

FClO

chlorosyl fluoride

¹A^'

C_s

1206

F₂O

Difluorine monoxide

¹A₁

C_2v

1207

ClOF

Chlorine hypofluorite

¹A^'

C_s

1208

SF₂

sulfur difluoride

¹A₁

C_2v

1209

SF₂^-

sulfur difluoride anion

²A^'

C_s

1210

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1211

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1212

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1213

SCl₂

Sulfur dichloride

¹A₁

C_2v

1214

SeF₂

Selenium difluoride

1215

BrOCl

Bromine hypochlorite

¹A^'

C_s

1216

SeCl₂

Selenium Dichloride

1217

SBr₂

Sulfur dibromide

1218

SeBr₂

Selenium dibromide

1219

BrOBr

Bromine oxide

¹A₁

C_2v

1220

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1221

F₃^-

trifluoride anion

¹Σ

C_∞v

1222

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1223

Br₃^-

tribromide anion

1224

SFCl

Sulfur chloride fluoride

1225

HCCF

Fluoroacetylene

¹Σ

C_∞v

1226

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1227

HCCCl

Chloroacetylene

¹Σ

C_∞v

1228

HCCBr

bromoacetylene

¹Σ

C_∞v

1229

HFCO

formyl fluoride

¹A^'

C_s

1230

COHCl

Formyl chloride

¹A^'

C_s

1231

COHBr

Formyl bromide

¹A^'

C_s

1232

BHF₂

Difluoroborane

¹A₁

C_2v

1233

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1234

CHCl₂

dichloromethyl radical

²B₁

C_2v

1235

CHF₂

difluoromethyl radical

²A

C_s

1236

CHF₂⁺

difluoromethyl cation

1237

CHFCl

Chlorofluoromethyl radical

1238

CHFCl⁺

Chlorofluoromethyl cation

1239

CHCl₂⁺

dichloromethyl cation

1240

HOClO

Chlorous acid

¹A

C₁

1241

HOClO

Chlorous acid

¹A^'

C_s

1242

NHF₂

difluoramine

1243

NHCl₂

dichloroamine

1244

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1245

CH₂FCl

fluorochloromethane

¹A^'

C_s

1246

SiH₂F₂

difluorosilane

1247

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1248

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1249

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1250

CH₂Br₂

dibromomethane

¹A₁

C_2v

1251

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1252

CH₃MgBr

Methyl Magnesium Bromide

1253

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1254

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1255

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1256

C₂H₃Br

vinyl bromide

¹A^'

C_s

1257

CH₂FOH

fluoromethanol

1258

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1259

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1260

CHClCH₃

1-chloroethyl radical

²A

C₁

1261

C₂H₅F

fluoroethane

¹A^'

C_s

1262

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1263

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1264

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1265

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1266

C₄

Carbon tetramer

³Σ_g

D_∞h

1267

C₄

Carbon tetramer

1268

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1269

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1270

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1271

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1272

C₄H₄

cyclobutadiene

¹A_g

D_2h

1273

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1274

C₄H₄

Tetrahedrane

1275

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1276

C₄H₆

1-Methylcyclopropene

¹A

C₁

1277

C₄H₆

Cyclobutene

¹A₁

C_2v

1278

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1279

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1280

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1281

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1282

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1283

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1284

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1285

C₄H₈

methylcyclopropane

¹A^'

C_s

1286

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1287

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1288

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1289

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1290

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1291

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1292

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1293

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1294

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1295

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1296

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1297

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1298

Li₃N

trilithium nitride

¹A^'

D_3h

1299

Li₃N

trilithium nitride

¹A₁

C_3v

1300

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1301

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1302

P₄

Phosphorus tetramer

¹A₁

T_d

1303

As₄

Arsenic tetramer

¹A₁

T_d

1304

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1305

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1306

H₂CNCN

cyanamide, methylene

1307

HNCCNH

Ethenediimine

1308

C₃H₃N

acrylonitrile

¹A^'

C_s

1309

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1310

CH₃N₃

methyl azide

¹A^'

C_s

1311

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1312

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1313

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1314

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1315

CH₅N₃

Guanidine

¹A

C₁

1316

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1317

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1318

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A

C₂

1319

H₂NCHCHNH₂

diaminoethylene

1320

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1321

CH₆N₃⁺

guanidinium

¹A₁

D₃

1322

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1323

CH₇N₃

triaminomethane

1324

C₄H₈

cyclobutane

¹A₁

D_2d

1325

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1326

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1327

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1328

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1329

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1330

N(SiH₃)₃

trisilylamine

1331

(CH₃)₃NH⁺

protonated trimethyl amine

1332

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1333

Na₂O₂

disodium dioxide

1334

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1335

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1336

ONNO

NO dimer

¹A_g

trans C2H

1337

ONNO

NO dimer

¹A₁

cis C2V

1338

ONNO

NO dimer

¹A

C₂

1339

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1340

CO₃

Carbon trioxide

¹A₁

C_2v

1341

CO₃^--

carbonate

¹A₁^'

D_3h

1342

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1343

NO₃

Nitrogen trioxide

²B₂

one short, two long

1344

NO₃

Nitrogen trioxide

²B₂

one long, two short

1345

NO₃^-

nitrate anion

¹A₁^'

D_3h

1346

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1347

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1348

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1349

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1350

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1351

SO₃^--

Sulfate dianion

1352

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1353

SeO₃

selenium trioxide

¹A₁^'

D_3h

1354

SeO₃

selenium trioxide

¹A₁

C_2v

1355

S₄

Sulfur tetramer

1356

S₄

Sulfur tetramer

1357

S₄

Sulfur tetramer

1358

HCO₃^-

bicarbonate anion

¹A^'

C_s

1359

HNO₃

Nitric acid

¹A^'

C_s

1360

HSO₃

Hydroxysulfonyl radical

²A

C₁

1361

NH₂NO₂

nitramide

¹A^'

C_s

1362

C₃H₂O

Propadienal

1363

C₃H₂O

Propadienal

1364

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1365

C₂H₂O₂⁺

Ethanedial cation

²A_G

C_2h

1366

H₂CO₃

Carbonic acid

¹A₁

C_2v

1367

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1368

H₂SO₃

Sulfurous acid

¹A^'

C_s

1369

H₂SO₃

Sulfurous acid

¹A^'

C_s

1370

C₂H₃NO

Nitrosoethylene

1371

CH₃NCO

methylisocyante

1372

CH₃COO^-

acetate anion

¹A^'

eclipsed

1373

CH₃COO^-

acetate anion

offset. at

1374

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1375

CH₃ONO

Methyl nitrite

¹A^'

C₁

1376

NH₂COOH

Carbamic acid

¹A^'

C_s

1377

NH₂COOH

Carbamic acid

¹A

C₁

1378

H₃BO₃

Boric acid

¹A^'

C_3h

1379

H₃AlO₃

Aluminum hydroxide

1380

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1381

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1382

C₃H₄O

allenol

¹A^'

C_s

1383

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1384

C₃H₄O

Methylketene

¹A^'

C_s

1385

CH₂CHCHO

Acrolein

¹A^'

C_s

1386

CH₂CHCHO

Acrolein

1387

NH₂CONH₂

Urea

¹A

C₂

1388

NH₂CONH₂

Urea

¹A^'

C_s

1389

NH₂CONH₂

Urea

¹A₁

C_2v

1390

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1391

NH₂CSNH₂

Thiourea

¹A

C₂

1392

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1393

C₂H₄O₂

1,3-dioxetane

C_2v

1394

CH₃COOH

Acetic acid

¹A^'

C_s

1395

CH₃OCHO

methyl formate

¹A^'

C_s

1396

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1397

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1398

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1399

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1400

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1401

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1402

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1403

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1404

CH₂C(OH)NH₂

1-amino vinyl alchohol

1405

CH₃C(OH)=NH

Ethaninidic acid

1406

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1407

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1408

CH₃CONH₂

Acetamide

¹A^'

C₁

1409

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1410

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1411

CH₃CSNH₂

Ethanethioamide

1412

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1413

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1414

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1415

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1416

C₃H₅OH

Cyclopropanol

¹A

C₁

1417

C₃H₆O

2-Propen-1-ol

¹A

C₁

1418

C₃H₆O

2-Propen-1-ol

¹A^'

C_s

1419

C₃H₆O

Acetone enol

¹A^'

C_s

1420

C₃H₆O

Oxetane

¹A₁

C_2v

1421

C₃H₆O

Propylene oxide

¹A

C₁

1422

CH₃CH₂CHO

Propanal

¹A^'

C_s

1423

CH₃COCH₃

Acetone

¹A₁

C_2v

1424

CH₃COCH₃

Acetone

¹A

C₂

1425

CH₃COCH₃

Acetone

³A^"

C_s

1426

CH₃COCH₃^-

acetone anion

²A^'

C_s

1427

C₃H₆S

Thietane

¹A^'

C_s

1428

C₃H₆S

Thiirane, methyl-

¹A

C₁

1429

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1430

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1431

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1432

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1433

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1434

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1435

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1436

HOCH₂CH₂NH₂

monoethanolamine

¹A^'

C_s

1437

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH out

1438

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1439

C₃H₇OH

1-Propanol

¹A^'

C_s

1440

C₃H₇OH

1-Propanol

1441

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1442

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1443

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1444

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1445

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1446

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1447

Li₂F₂

Lithium fluoride dimer

1448

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1449

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1450

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1451

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1452

FNO₂

Nitryl fluoride

¹A₁

C_2v

1453

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1454

ClNO₂

Nitryl chloride

¹A₁

C_2v

1455

ClONO

chlorine nitrite

¹A^'

CS cis

1456

BrONO

Bromine nitrite

¹A^'

CS trans

1457

BrONO

Bromine nitrite

¹A^'

CS cis

1458

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1459

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1460

CF₂O

Carbonic difluoride

¹A₁

C_2v

1461

CF₂O⁺

Carbonic difluoride cation

1462

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1463

CCl₂O

Phosgene

¹A₁

C_2v

1464

Cl₂CS

Thiophosgene

¹A₁

C_2v

1465

COBr₂

Carbonic dibromide

¹A₁

C_2v

1466

BF₃

Borane, trifluoro-

¹A^'

D_3h

1467

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1468

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1469

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1470

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1471

BF₃⁺

boron trifluoride cation

1472

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1473

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1474

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1475

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1476

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1477

BCl₃⁺

Boron Trichloride cation

1478

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1479

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1480

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1481

BBr₃

Boron tribromide

¹A₁^'

D_3h

1482

ClO₃^-

chlorate anion

¹A₁

C_3v

1483

CF₃

Trifluoromethyl radical

²A₁

C_3v

1484

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1485

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1486

CF₂Cl

difluorochloromethyl radical

1487

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1488

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1489

CFCl₂

dichlorofluoromethyl radical

1490

CCl₃

Trichloromethyl radical

²A₁

C₃

1491

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1492

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1493

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1494

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1495

FOOF

Perfluoroperoxide

¹A

C₂

1496

ClO₂F

Chloryl fluoride

¹A^'

C_s

1497

F₂SO

Thionyl Fluoride

¹A^'

C_s

1498

ClOOCl

Dichlorine dioxide

¹A

C₂

1499

FSSF

Difluorodisulfane

¹A

C₂

1500

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1501

SOCl₂

thionyl chloride

¹A^'

C_s

1502

SSCl₂

Thiothionyl chloride

1503

SeOCl₂

selenium oxychloride

¹A^'

C_s

1504

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1505

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1506

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1507

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1508

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1509

NCl₃

nitrogen trichloride

¹A₁

C_3v

1510

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1511

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1512

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1513

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1514

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1515

ClSSCl

Disulfur dichloride

¹A

C₂

1516

SF₃

Sulfur trifluoride

²A^'

C_s

1517

SF₃

Sulfur trifluoride

²B₁

C_2v

1518

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1519

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1520

BrF₃

Bromine trifluoride

¹A₁

C_2v

1521

HClO₃

Chloric Acid

¹A^'

C_s

1522

HClO₃

Chloric Acid

¹A

C₁

1523

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1524

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1525

SiHF₃

trifluorosilane

1526

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1527

CDCl₃

trichloromethane-d

¹A₁

C_3v

1528

CHCl₃

Chloroform

¹A₁

C_3v

1529

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1530

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1531

CHFClBr

fluorochlorobromomethane

¹A

C₁

1532

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1533

CHBr₂F

dibromofluoromethane

1534

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1535

CHBr₃

bromoform

¹A₁

C_3v

1536

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1537

C₂H₂F₂

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

¹A_g

C_2h

1538

C₂H₂F₂

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

¹A₁

C_2v

1539

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1540

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1541

CHClCHCl

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

¹A_g

C_2h

1542

CHClCHCl

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

¹A₁

C_2v

1543

C₂H₂Br₂

1,1-dibromoethene

1544

CHBrCHBr

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

1545

CHBrCHBr

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

1546

CH₃COF

Acetyl fluoride

¹A^'

NULL

1547

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1548

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1549

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1550

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1551

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1552

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1553

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1554

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1555

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1556

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1557

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1558

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1559

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1560

CH₂CHCH₂F

Allyl Fluoride

1561

CH₂CHCH₂F

Allyl Fluoride

1562

CH₃CHCHF

trans-1-Fluoro-1-propene

1563

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1564

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1565

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1566

CH₂FCH₂OH

2-fluoroethanol

1567

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1568

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1569

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1570

CH₂FCH₂CH₃

1-Fluoropropane

1571

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1572

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1573

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1574

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1575

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1576

C₅H₄

pentatetraene

1577

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1578

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1579

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1580

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1581

C₅H₆

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

¹A^'

C_s

1582

C₅H₆

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

¹A^'

C_s

1583

C₅H₆

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

¹A^'

C_s

1584

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1585

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1586

C₅H₆

Propellane

¹A₁

D_3h

1587

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1588

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1589

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1590

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1591

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1592

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1593

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1594

C₅H₈

1,4-Pentadiene

¹A

C₂

1595

C₅H₈

1-pentyne

¹A^'

C_s

1596

C₅H₈

2,3-Pentadiene

¹A

C₁

1597

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1598

C₅H₈

Cyclopentene

¹A^'

C_s

1599

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1600

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1601

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1602

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1603

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1604

C₅H₁₀

Cyclopentane

¹A

C₁

1605

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1606

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1607

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1608

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1609

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1610

C₅H₁₂

Pentane

¹A₁

C_2v

1611

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1612

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1613

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1614

C₃H₂N₂

Malononitrile

¹A₁

C_s

1615

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1616

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1617

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1618

C₄H₄N

pyrrolide radical

²A₂

C_2v

1619

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1620

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1621

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1622

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1623

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1624

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1625

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1626

C₄H₅N

2H-pyrrole

¹A^'

C_s

1627

C₄H₅N

3H-pyrrole

¹A^'

C_s

1628

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1629

C₄H₅N

Pyrrole

¹A₁

C_2v

1630

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1631

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1632

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1633

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1634

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1635

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1636

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1637

C₅H₈

Spiropentane

¹A₁

D_2d

1638

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1639

C₄H₉N

Pyrrolidine

¹A^'

C_s

1640

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1641

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1642

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1643

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1644

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1645

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1646

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1647

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1648

C₃O₂

Carbon suboxide

¹A₁

C_2v

1649

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1650

B₂O₃

diboron trioxide

1651

B₂O₃

diboron trioxide

1652

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1653

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1654

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1655

PO₄^---

phosphate

¹A₁

T_d

1656

SO₄^--

sulfate

¹A₁

T_d

1657

HOONO₂

peroxy nitric acid

¹A

C₁

1658

HSO₄^-

bisulfate anion

¹A^'

C_s

1659

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1660

CHOCOOH

oxo acetic acid

¹A^'

C_s

1661

CHOOCHO

diformyl ether

1662

H₂SO₄

Sulfuric acid

¹A

C₁

1663

H₂SeO₄

Selenic acid

¹A

C₂

1664

C₃H₃NO

Isoxazole

¹A^'

C_s

1665

C₃H₃NO

Oxazole

¹A^'

C_s

1666

C₃H₃NS

Thiazole

1667

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1668

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1669

H₃PO₄

Phosphoric Acid

¹A

C₃

1670

C₄H₄O

Furan

¹A₁

C₂

1671

C₄H₄O⁺

Furan cation

¹A₁

C₂

1672

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1673

C₄H₄S

Thiophene

¹A₁

C_2v

1674

C₄H₄Se

selenophene

1675

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1676

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1677

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1678

C₃H₄O₂

propanedial

¹A

C₁

1679

C₃H₄O₂

propenalol

¹A^'

C_s

1680

HOCHCCHOH

allenediol

¹A

C₂

1681

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1682

C₂H₄O₃

trioxolane124

¹A

C₂

1683

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1684

HOCH₂COOH

Hydroxyacetic acid

¹A

C₁

1685

CH₂CHCONH₂

Acrylamide

¹A

C_s

1686

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1687

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1688

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1689

H₂NCH₂COOH

Glycine

¹A^'

C_s

1690

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1691

C₄H₆O

cis-2-butenal

¹A

C_s

1692

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1693

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1694

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1695

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1696

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1697

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1698

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1699

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1700

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1701

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1702

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1703

C₃H₆O₂

1,3-Dioxolane

¹A^'

C_s

1704

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1705

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1706

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1707

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1708

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1709

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1710

C₃H₇NO

dimethylformamide

¹A^'

C_s

1711

C₃H₇NO

dimethylformamide

¹A

C₁

1712

C₃H₇NO

dimethylformamide

¹A^'

CS methyls geared

1713

C₃H₇NO

Propanamide

¹A^'

C₁

1714

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1715

C₄H₈O

Cyclobutanol

¹A^'

C₁

1716

C₄H₈O

Furan, tetrahydro-

¹A

C₂

1717

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1718

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1719

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1720

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1721

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1722

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1723

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1724

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1725

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1726

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1727

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1728

C₃H₈O₂

Propylene glycol

¹A

C₁

1729

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1730

C₄H₁₀O

1-Butanol

¹A^'

C_s

1731

C₄H₁₀O

1-Butanol

¹A

C₁

1732

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1733

C₄H₁₀O

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

¹A

C₁

1734

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1735

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1736

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1737

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1738

C₄H₁₀O⁺

1-Butanol cation

¹A^'

C_s

1739

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1740

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1741

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1742

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1743

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1744

FNO₃

Fluorine nitrate

¹A^'

C_s

1745

ClONO₂

Chlorine nitrate

¹A^'

C_s

1746

BrONO₂

Bromine nitrate

¹A^'

C_s

1747

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1748

ClO₄^-

perchlorate anion

¹A₁

T_d

1749

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1750

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1751

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1752

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1753

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1754

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1755

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1756

CF₄

Carbon tetrafluoride

¹A₁

T_d

1757

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1758

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1759

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1760

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1761

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1762

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1763

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1764

CCl₄

Carbon tetrachloride

¹A₁

T_d

1765

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1766

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1767

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1768

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1769

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1770

CBr₂ClF

dibromochlorofluoromethane

1771

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1772

CBr₄

Carbon tetrabromide

¹A₁

T_d

1773

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1774

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1775

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1776

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1777

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1778

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1779

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1780

HClO₄

perchloric acid

¹A

C_s

1781

HSO₃F

Fluorosulfonic acid

¹A

C₁

1782

CF₃OH

trifluoromethanol

¹A^'

C_s

1783

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1784

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1785

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1786

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1787

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1788

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1789

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1790

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1791

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1792

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1793

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1794

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1795

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1796

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1797

SiCl₂(CH₃)₂

dichlorodimethylsilane

¹A₁

C_2v

1798

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1799

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1800

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1801

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1802

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1803

CH₃CClCHCH₃

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

¹A^'

C_s

1804

CH₃CClCHCH₃

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

¹A^'

C_s

1805

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1806

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1807

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1808

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1809

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1810

C₂H₂N₂O

Furazan

1811

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1812

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1813

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1814

C₆H₄

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

¹A_g

C_s

1815

C₆H₄

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

¹A₁

C_2v

1816

C₆H₄

Benzyne

¹A₁

C_2v

1817

C₆H₅

phenyl

²A₁

C_2v

1818

C₆H₅^-

phenyl anion

¹A₁

C_2v

1819

C₆H₆

Prismane

1820

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1821

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1822

C₆H₆

2,4-Hexadiyne

¹A_1G

D_3d

1823

C₆H₆

Benzene

¹A_1g

D_6h

1824

C₆H₆

Dewar Benzene

1825

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1826

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1827

C₆H₈

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

¹A_g

C_s

1828

C₆H₈

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

¹A^'

C_2h

1829

C₆H₈

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

¹A₁

C_2v

1830

C₆H₈

1,3-Cyclohexadiene

¹A

C₂

1831

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1832

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1833

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1834

C₆H₈

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

¹A_g

D_2h

1835

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1836

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1837

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1838

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1839

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1840

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1841

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1842

C₆H₁₀

1-Hexyne

¹A^'

C_s

1843

C₆H₁₀

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

¹A_g

C_2h

1844

C₆H₁₀

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

¹A^'

C_s

1845

C₆H₁₀

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

¹A^'

C_s

1846

C₆H₁₀

2-Hexyne

¹A^'

C₁

1847

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1848

C₆H₁₀

cyclohexene

¹A

C₂

1849

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1850

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1851

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1852

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1853

C₆H₁₂

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

¹A

C_s

1854

C₆H₁₂

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

¹A_g

C_2h

1855

C₆H₁₂

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

¹A^'

C_s

1856

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1857

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1858

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1859

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1860

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1861

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1862

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1863

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1864

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1865

C₆H₁₂

2,3-dimethyl-but-2-ene

¹A

C₁

1866

C₆H₁₂

3-methylenepentane

¹A

C₁

1867

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1868

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A

C₁

1869

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1870

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1871

C₆H₁₂

Cyclohexane

¹A

twist boat

1872

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1873

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1874

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1875

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1876

C₆H₁₄

Hexane

¹A_g

C_2h

1877

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1878

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1879

N₃P₃

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

1880

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1881

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1882

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1883

CH₃N₅

5-Aminotetrazole

¹A

C₁

1884

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1885

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1886

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1887

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1888

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1889

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1890

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1891

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1892

C₅H₅N

Pyridine

¹A₁

C_2v

1893

B₃N₃H₆

borazine

¹A₁^'

D_3h

1894

C₆H₆

Fulvene

¹A₁

C_2v

1895

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1896

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1897

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1898

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1899

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1900

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1901

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1902

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1903

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1904

C₅H₉N

Pentanenitrile

¹A^'

C_s

1905

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1906

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1907

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1908

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1909

C₅H₁₁N

Piperidine

¹A^'

NH axial

1910

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1911

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1912

Li₂CO₃

Lithium Carbonate

¹A₁

C_2v

1913

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1914

C₂O₄^--

oxalate anion

¹A_g

D_2h

1915

C₂O₄^--

oxalate anion

¹A₁

D_2d

1916

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1917

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1918

C₃H₂O₃

vinylene carbonate

1919

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1920

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1921

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1922

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1923

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1924

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1925

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1926

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1927

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1928

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1929

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1930

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1931

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1932

C₄H₅NS

4-Methylthiazole

¹A

C₁

1933

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1934

C₅H₆O

2H-Pyran

1935

C₅H₆O

2-methylfuran

¹A

C₁

1936

C₅H₆O

2-methylfuran

¹A^'

C_s

1937

C₅H₆O

3-Methylfuran

¹A^'

C_s

1938

C₅H₆O

Pentadienal

1939

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1940

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1941

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1942

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1943

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1944

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1945

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1946

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1947

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1948

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1949

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1950

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1951

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1952

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1953

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1954

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1955

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_G

C_i

1956

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1957

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1958

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1959

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1960

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1961

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1962

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1963

C₄H₇NO

Methacrylamide

¹A

C₁

1964

C₄H₇NO

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

¹A^'

C₁

1965

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1966

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1967

C₃H₇ONO

Propyl nitrite

¹A

C₁

1968

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1969

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1970

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1971

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1972

NH₂COOC₂H₅

Urethane

¹A

C₁

1973

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1974

C₅H₈O

Cyclopentanone

¹A

C₂

1975

C₅H₈O

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

¹A

C₁

1976

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1977

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1978

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1979

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1980

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1981

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1982

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1983

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1984

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1985

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1986

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1987

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1988

C₄H₉NO

Butanamide

¹A

C₁

1989

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1990

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1991

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1992

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1993

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1994

C₅H₁₀O

2-Pentanone

¹A

C₁

1995

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1996

C₅H₁₀O

Cyclopentanol

¹A

C₁

1997

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1998

C₅H₁₀O

Pentanal

¹A^'

C₁

1999

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2000

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2001

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2002

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2003

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2004

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2005

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2006

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2007

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2008

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2009

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2010

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2011

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2012

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2013

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2014

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2015

C₅H₁₂O

2-Pentanol

¹A

C₁

2016

C₅H₁₂O

3-Pentanol

¹A

C₁

2017

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2018

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2019

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2020

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2021

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2022

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2023

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2024

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2025

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2026

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2027

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2028

C₅H₁₂S

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

¹A^'

C₁

2029

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2030

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2031

CF₃CN⁺

Acetonitrile, trifluoro- cation

²A^'

C_s

2032

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

2033

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

2034

B₂F₄

Diboron tetrafluoride

¹A

D₂

2035

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2036

B₂Cl₄

Diboron tetrachloride

¹A

C₁

2037

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2038

C₂F₄⁺

Tetrafluoroethylene cation

²B_3u

D_2h

2039

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2040

CFClCClF

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

¹A_G

C_2h

2041

CFClCFCl

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

¹A₁

C_2v

2042

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2043

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2044

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2045

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2046

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2047

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2048

SF₅

Sulfur pentafluoride

²A₁

C_4v

2049

SF₅

Sulfur pentafluoride

²A^'

C_s

2050

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2051

BrF₅

bromine pentafluoride

¹A₁

C_4v

2052

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2053

ClF₅

chlorinepentafluoride

¹A₁^'

D_3h

2054

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2055

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2056

CHFClCHClF

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

¹A_G

C_i

2057

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2058

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2059

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2060

CHFClCHFCl

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

¹A

C₂

2061

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2062

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2063

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2064

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2065

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2066

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2067

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2068

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2069

C₄H₈Cl₂

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

¹A

C₂

2070

C₄H₈Cl₂

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

¹A_g

C_i

2071

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2072

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2073

C₄H₈O₂

Butanoic acid

¹A

C₁

2074

C₆H₅CH₂

benzyl radical

²B₁

C_s

2075

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2076

C₇H₇

cycloheptatrienyl radical

²A^"

C_s

2077

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2078

C₆H₅CH₃

toluene

¹A^'

C_s

2079

C₇H₈

Norbornadiene

¹A₁

C_2v

2080

C₇H₁₂

Norbornane

¹A₁

C_2v

2081

C₇H₁₄

cycloheptane

¹A

C₂

2082

C₇H₁₆

2-methylhexane

¹A

C₁

2083

C₇H₁₆

3-methylhexane

¹A

C₁

2084

C₇H₁₆

heptane

¹A₁

C_2v

2085

C₆H₇N

2-Methylpyridine

¹A^'

C_s

2086

C₆H₅NH₂

aniline

¹A^'

C_s

2087

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

2088

C₆H₁₃N

cyclohexanamine

¹A

C₁

2089

C₆H₁₅N

triethylamine

¹A

C₃

2090

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2091

N₂O₅

Dinitrogen pentoxide

C₂

2092

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2093

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2094

C₅H₄O₂

furfural

¹A^'

OCCO cis

2095

C₅H₄O₂

furfural

¹A^'

OCCO trans

2096

C₆H₅O

phenoxy radical

²B₁

C_2v

2097

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2098

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2099

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2100

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2101

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2102

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2103

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2104

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2105

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2106

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2107

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2108

C₆H₅OH

phenol

¹A^'

C_s

2109

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2110

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2111

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2112

C₅H₈O₂

Acetylacetone

¹A

C₂

2113

C₇H₁₀

Norbornene

2114

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2115

C₆H₁₂O

hexanal

¹A^'

C_s

2116

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2117

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2118

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2119

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2120

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

2121

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2122

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2123

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2124

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2125

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2126

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2127

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

2128

CF₃CHCl₂

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

¹A^'

C_s

2129

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2130

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2131

C₆H₅Br

bromobenzene

¹A₁

C_2v

2132

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2133

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2134

C₈H₆

Pentalene

¹A_g

C_2h

2135

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2136

C₈H₈

cubane

¹A_1G

O_h

2137

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2138

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2139

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2140

CH₃C₆H₄CH₃

paraxylene

¹A_g

C_2h

2141

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2142

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2143

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2144

C₈H₁₈

Octane

¹A_G

C_2h

2145

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2146

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2147

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2148

S₄N₄

Tetrasulfur tetranitride

2149

S₈

Octasulfur

¹A₁

D_4d

2150

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2151

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2152

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2153

C₆H₅OCH₃

Anisole

¹A^'

C_s

2154

C₅H₉NO₂

Proline

¹A

C₁

2155

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2156

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2157

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2158

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2159

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2160

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2161

CF₂ClCF₂Cl

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

¹A_g

C_2h

2162

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

2163

CF₂ClCFCl₂

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

¹A

C₁

2164

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2165

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2166

C₆H₄F₂

metadifluorobenzene

¹A₁

C_2v

2167

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2168

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2169

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2170

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2171

C₆H₄Cl₂

1,4-dichlorobenzene

2172

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2173

C₉H₈

Indene

¹A^'

C_s

2174

C₉H₈

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

¹A₁

D_2d

2175

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2176

C(CN)₄

tetracyanomethane

¹A₁

T_d

2177

C₅H₄N₄

purine

¹A

C_s

2178

C₈H₇N

Indole

¹A^'

C_s

2179

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2180

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2181

C₆H₅COOH

benzoic acid

¹A^'

C_s

2182

CH₃COC₆H₅

acetophenone

¹A

C₁

2183

CH₃COC₆H₅

acetophenone

¹A^'

C_s

2184

C₃Cl₃N₃

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

¹A₁^'

D_3h

2185

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2186

C₈H₁₈O

1-Octanol

2187

C₁₀H₈

Azulene

¹A₁

C_2v

2188

C₁₀H₈

Azulene

¹A^'

C_s

2189

C₁₀H₈

naphthalene

¹A_g

D_2h

2190

C₁₀H₁₆

adamantane

¹A₁

T_d

2191

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2192

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2193

C₁₀H₂₂

Decane

¹A_G

C_2h

2194

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2195

C₄F₆

perfluorobutadiene

¹A

C₂

2196

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2197

C₃F₈

perfluoropropane

¹A₁

C_2v

2198

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2199

Fe(C₅H₅)₂

ferrocene

¹A_1g

D_5d

2200

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2201

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2202

C₁₂H₈

biphenylene

¹A_g

D_2h

2203

C₁₂H₁₀

biphenyl

¹A

D₂

2204

C₁₂H₁₀

Heptalene

¹A

C₂

2205

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2206

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2207

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2208

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2209

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2210

C₆H₅COC₆H₅

benzophenone

¹A₁

C_2v

2211

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2212

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	K	Potassium atom	k
2	K^-	Potassium atom anion	k-
3	K⁺	Potassium atom cation	k+
4	KH	Potassium hydride	kh
5	KH⁺	Potassium hydrogen cation	kh+
6	Ca	Calcium atom	ca
7	Ca^-	Calcium atom anion	ca-
8	Ca⁺	Calcium atom cation	ca+
9	CaH	Calcium monohydride	cah
10	CaH⁺	Calcium monohydride cation	cah+
11	CaH₂	Calcium Hydride	cah2
12	Sn	Tin atom	sn
13	Sn⁺	Tin cation	sn+
14	SnH₄	Stannane	snh4
15	Sb	Antimony atom	sb
16	SbH	Antimony monohydride	sbh
17	SbH₃	Stibine	sbh3
18	Cr	Chromium atom	cr
19	Te	Tellurium atom	te
20	Te⁺	Tellurium atom cation	te+
21	CrH	Chromium hydride	crh
22	CrH⁺	Chromium hydride cation	crh+
23	TeH	Telluryl radical	teh
24	H₂Te	Hydrogen Telluride	h2te
25	Mn	Manganese atom	mn
26	I	Iodine atom	iodine
27	I^-	Iodine atom anion	iodine-
28	I⁺	Iodine atom cation	iodine+
29	HI	Hydrogen iodide	hi
30	HI⁺	Hydrogen iodide cation	hi+
31	H₂I⁺	Iodonium	h2i+
32	Kr⁺	Krypton cation	kr+
33	Xe	Xenon atom	xe
34	KrH⁺	Protonated Krypton	krh+
35	XeH⁺	Xenon, protonated	xeh+
36	Co	Cobalt atom	cobalt
37	Ni	Nickel atom	ni
38	LiK	Lithium Potassium	lik
39	NaK	Sodium Potassium	nak
40	NaK⁺	Sodium Potassium diatomic cation	nak+
41	K₂	Potassium diatomic	k2
42	Ca₂	Calcium diatomic	ca2
43	CaC	Calcium monocarbide	cac
44	H₂CC^-	vinylidene anion	h2cc-
45	HCCH^-	acetylene anion	c2h2-
46	SbN	Antimony nitride	sbn
47	HBNH	Boranimine	hbnh
48	N₂H₇⁺	ammonia ammonium dimer	n2h7+
49	KO	Potassium monoxide	ko
50	KO⁺	Potassium monoxide cation	ko+
51	CaO	Calcium monoxide	cao
52	CaS	Calcium sulfide	cas
53	TeO	Tellurium monoxide	teo
54	Te₂	Tellurium diatomic	te2
55	KOH	Potassium hydroxide	koh
56	CaOH	Calcium monohydroxide	caoh
57	H₂CS^-	thioformaldehyde anion	h2cs-
58	NH₃S	sulfidoazane	nh3s
59	KF	Potassium Fluoride	kf
60	KCl	Potassium Chloride	kcl
61	KBr	Potassium Bromide	kbr
62	LiI	Lithium Iodide	lii
63	NaI	Sodium Iodide	nai
64	KI	Potassium Iodide	ki
65	CaF	Calcium monofluoride	caf
66	CaCl	calcium monochloride	cacl
67	ZnF⁺	Zinc monofluoride cation	znf+
68	CaBr	Calcium monobromide	cabr
69	AlI	Aluminum monoiodide	ali
70	CBr	Carbon monobromide	cbr
71	SiBr	Silicon monobromide	sibr
72	SbF	Antimony monofluoride	sbf
73	SbCl	Antimony monochloride	sbcl
74	IO	Iodine monoxide	io
75	IF	Iodine monofluoride	if
76	ICl	Iodine monochloride	icl
77	IBr	Iodine monobromide	ibr
78	I₂	Iodine diatomic	i2
79	I₂⁺	Iodine diatomic cation	i2+
80	HOI	Hypoiodous acid	hoi
81	F₂H⁺	Fluorine, protonated	f2h+
82	Cl₂H⁺	Chlorine, protonated	cl2h+
83	CH₃I	methyl iodide	ch3i
84	SiH₃I	Silyl Iodide	sih3i
85	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
86	LiNe⁺	Lithium Neon cation	line+
87	C₃H₇⁺	cyclopropane, protonated	c3h7+
88	KCN	Potassium cyanide	kcn
89	ZnCN	Zinc monocyanide	zncn
90	ZnNC	Zinc isocyanide	znnc
91	HCNN	diazomethyl radical	hcnn
92	CHNCH₂	2H-Azirine	c157164
93	CHNHCH	1H-Azirine	chnhch
94	H₂CCNH	Ethenimine	ch2cnh
95	H₂CNCH	methyleneaminomethylene	ch2nch
96	HCCNH₂	Ethynamine	hccnh2
97	NH₂BHNH₂	diaminoborane	nh2bhnh2
98	C₂H₆N⁺	aziridine, protonated	c2h6n+
99	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
100	SCTe	Carbon sulfide Telluride	scte
101	TeO₂	Tellurium Dioxide	teo2
102	CS₂H⁺	Carbon disulfide, protonated	cs2h+
103	HNCS	Isothiocyanic acid	hncs
104	HSCN	thiocyanic acid	hscn
105	HNNO	nitrosoazane	hnno
106	Be(OH)₂	Beryllium hydroxide	beo2h2
107	CH₂COH⁺	ketene, protonated	ch2coh+
108	CHSNH₂	thioformamide	chsnh2
109	CH₂CHSH	Ethenethiol	ch2chsh
110	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
111	C₂H₄OH⁺	ethylene oxide, protonated	c2h4oh+
112	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
113	NH₂CH₂OH	aminomethanol	nh2ch2oh
114	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
115	ICN	Cyanogen iodide	icn
116	CaCl₂	Calcium Chloride	cacl2
117	CaBr₂	Calcium dibromide	cabr2
118	CaF₂	Calcium difluoride	caf2
119	FNS	Thionitrosyl fluoride	fns
120	FSN	Thiazyl fluoride	fsn
121	OPCl	Phosphorus oxychloride	opcl
122	INO	Nitrosyl iodide	ino
123	I₃^-	triiodide	i3-
124	HFCO⁺	formyl fluoride cation	hfco+
125	CHBr₂	dibromomethyl radical	chbr2
126	CH₂FI	fluoroiodomethane	ch2fi
127	CH₂ClI	chloroiodomethane	ch2cli
128	CH₂BrI	bromoiodomethane	ch2bri
129	CH₂I₂	Diiodomethane	ch2i2
130	C₂H₃I	Vinyl iodide	c2h3i
131	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
132	C₂H₅I	Ethyl iodide	c2h5i
133	XeF₂	Xenon difluoride	xef2
134	B(CH₃)₃	trimethylborane	bme3
135	C₃H₇N	Azetidine	azet
136	Li₂O₂	dilithium dioxide	li2o2
137	K₂O₂	dipotassium dioxide	k2o2
138	CS₃^--	Carbonotrithioate	cs3--
139	TeO₃	Tellurium trioxide	teo3
140	C₂H₂CO	cyclopropenone	c2h2co
141	HCCCHO	2-propynal	hcccho
142	H₂CS₃	thiocarbonic acid	h2cs3
143	HOCH₂CN	cyanomethanol	hoch2cn
144	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
145	Na₂F₂	Sodium Fluoride Dimer	na2f2
146	BClF₂	Chlorodifluoroborane	bclf2
147	AlBr₃	Aluminum Bromide	albr3
148	ClO₃	Chlorine trioxide	clo3
149	BrO₃^-	Bromate anion	bro3-
150	CBr₃	tribromomethyl radical	cbr3
151	SbF₃	Antimony Trifluoride	sbf3
152	SbCl₃	Antimony Trichloride	sbcl3
153	AsBr₃	Arsenic tribromide	asbr3
154	NI₃	Nitrogen triiodide	ni3
155	PI₃	Phosphorus triiodide	pi3
156	IF₃	iodone trifluoride	if3
157	CHF₂I	difluoroiodomethane	chf2i
158	CHFClI	fluorochloroiodomethane	chfcli
159	CHCl₂I	dichloroiodomethane	chcl2i
160	CHI₃	Iodoform	chi3
161	AsF₃H⁺	Arsenic trifluoride, protonated	asf3h+
162	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
163	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
164	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
165	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
166	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
167	CH₂CFCH₃	2-fluoropropene	2fpro
168	CH₃CHFCH₃	2-Fluoropropane	prf2
169	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
170	B₅H₉	pentaborane9	b5h9
171	C₅H₈	Bicyclo[1.1.1]pentane	bcp
172	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
173	C₂H₃N₃	1H-1,2,4-Triazole	c288880
174	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
175	CaCO₃	Calcium Carbonate	caco3
176	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
177	C₄H₁₀O	Methyl propyl ether	meopr
178	C₄H₉SH	1-Butanethiol	bush
179	CCl₄⁺	Carbon tetrachloride cation	ccl4+
180	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
181	CF₃I	trifluoroiodomethane	cf3i
182	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
183	CCl₃I	trichloroiodomethane	ccl3i
184	CFClBrI	fluorochlorobromoiodomethane	cfclbri
185	CBr₃Cl	tribromochloromethane	cbr3cl
186	CF₂I₂	difluorodiiodomethane	cf2i2
187	CCl₂I₂	dichlorodiiodomethane	ccl2i2
188	CBr₃I	tribromoiododmethane	cbr3i
189	GeBr₄	Germanium tetrabromide	gebr4
190	CI₄	tetraiodomethane	ci4
191	SiI₄	silicon tetraiodide	sii4
192	SeF₄	Selenium tetrafluoride	sef4
193	SCl₄	Sulfur tetrachloride	scl4
194	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
195	CHClCCHCl	1,3-dichloroallene	chclcchcl
196	CHCl₂CCH	3,3-dichloropropyne	chcl2cch
197	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
198	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
199	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
200	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
201	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
202	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
203	C₄H₉F	1-fluorobutane	butaf1
204	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
205	XeF₄	Xenon tetrafluoride	xef4
206	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
207	C₆H₆	Benzvalene	bv
208	C₆H₆⁺	Benzene cation	c6h6+
209	C₆H₇⁺	benzene, protonated	c6h7+
210	C₄N₂	2-Butynedinitrile	c4n2
211	C₅H₅N	E-2,4-pentadienenitrile	bdcn
212	C₄H₄O₂	2(5H)-Furanone	furanone
213	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
214	C₄F₂	difluorobutadiyne	c4f2
215	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
216	C₂FCl₃	fluorotrichloroethene	c2fcl3
217	C₂Br₄	tetrabromoethene	c2br4
218	SiF₅^-	silicon pentafluoride anion	sif5-
219	SbCl₅	Antimony pentachloride	sbcl5
220	IF₅	pentafluoroiodine	if5
221	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
222	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
223	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
224	C₇H₈	cycloheptatriene	cht
225	C₇H₈	Quadricyclane	qucy
226	CH(CN)₃	tricyanomethane	mecn3
227	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
228	C₆H₅SH	Benzenethiol	phsh
229	C₄H₈O₂S	Sulfolane	sulfolane
230	CH(C₂H₃)₃	trivinyl methane	tvm
231	C₆H₁₂O	Oxepane	oxepane
232	F₂CCCF₂	tetrafluoroallene	pfa
233	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
234	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
235	C₈H₆	Calicene	calicene
236	C₈H₁₆	cyclooctane	cyclooct
237	C₄O₄^--	squarate dianion	c4o4--
238	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
239	IF₇	Iodine heptafluoride	if7
240	C₃F₆	hexafluoropropene	c3f6
241	C₁₀H₁₀	bullvalene	bullv
242	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
243	S₂F₁₀	disulphur decafluoride	s2f10
244	C₁₃H₁₀	Fluorene	fluorene
245	C₁₈H₁₂	Tetracene	tetracene
246	C₁₉H₁₆	Triphenylmethane	tpm

count

Species

Name

file name

problem

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

CaH₂

Calcium Hydride

cah2

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+

CrH

Chromium hydride

crh

CrH⁺

Chromium hydride cation

crh+

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+

Kr⁺

Krypton cation

kr+

Xenon atom

KrH⁺

Protonated Krypton

krh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Ca₂

Calcium diatomic

ca2

CaC

Calcium monocarbide

cac

H₂CC^-

vinylidene anion

h2cc-

HCCH^-

acetylene anion

c2h2-

SbN

Antimony nitride

sbn

HBNH

Boranimine

hbnh

N₂H₇⁺

ammonia ammonium dimer

n2h7+

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CaO

Calcium monoxide

cao

CaS

Calcium sulfide

cas

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

CaOH

Calcium monohydroxide

caoh

H₂CS^-

thioformaldehyde anion

h2cs-

NH₃S

sulfidoazane

nh3s

Potassium Fluoride

KCl

Potassium Chloride

kcl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

CaF

Calcium monofluoride

caf

CaCl

calcium monochloride

cacl

ZnF⁺

Zinc monofluoride cation

znf+

CaBr

Calcium monobromide

cabr

AlI

Aluminum monoiodide

ali

CBr

Carbon monobromide

cbr

SiBr

Silicon monobromide

sibr

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

F₂H⁺

Fluorine, protonated

f2h+

Cl₂H⁺

Chlorine, protonated

cl2h+

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

LiNe⁺

Lithium Neon cation

line+

C₃H₇⁺

cyclopropane, protonated

c3h7+

KCN

Potassium cyanide

kcn

ZnCN

Zinc monocyanide

zncn

ZnNC

Zinc isocyanide

znnc

HCNN

diazomethyl radical

hcnn

CHNCH₂

2H-Azirine

c157164

CHNHCH

1H-Azirine

chnhch

H₂CCNH

Ethenimine

ch2cnh

H₂CNCH

methyleneaminomethylene

ch2nch

HCCNH₂

Ethynamine

hccnh2

NH₂BHNH₂

diaminoborane

nh2bhnh2

C₂H₆N⁺

aziridine, protonated

c2h6n+

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

100

SCTe

Carbon sulfide Telluride

scte

101

TeO₂

Tellurium Dioxide

teo2

102

CS₂H⁺

Carbon disulfide, protonated

cs2h+

103

HNCS

Isothiocyanic acid

hncs

104

HSCN

thiocyanic acid

hscn

105

HNNO

nitrosoazane

hnno

106

Be(OH)₂

Beryllium hydroxide

beo2h2

107

CH₂COH⁺

ketene, protonated

ch2coh+

108

CHSNH₂

thioformamide

chsnh2

109

CH₂CHSH

Ethenethiol

ch2chsh

110

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

111

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

112

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

113

NH₂CH₂OH

aminomethanol

nh2ch2oh

114

CH₃SCH₃⁺

dimethyl sulfide cation

mesme+

115

ICN

Cyanogen iodide

icn

116

CaCl₂

Calcium Chloride

cacl2

117

CaBr₂

Calcium dibromide

cabr2

118

CaF₂

Calcium difluoride

caf2

119

FNS

Thionitrosyl fluoride

fns

120

FSN

Thiazyl fluoride

fsn

121

OPCl

Phosphorus oxychloride

opcl

122

INO

Nitrosyl iodide

ino

123

I₃^-

triiodide

i3-

124

HFCO⁺

formyl fluoride cation

hfco+

125

CHBr₂

dibromomethyl radical

chbr2

126

CH₂FI

fluoroiodomethane

ch2fi

127

CH₂ClI

chloroiodomethane

ch2cli

128

CH₂BrI

bromoiodomethane

ch2bri

129

CH₂I₂

Diiodomethane

ch2i2

130

C₂H₃I

Vinyl iodide

c2h3i

131

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

132

C₂H₅I

Ethyl iodide

c2h5i

133

XeF₂

Xenon difluoride

xef2

134

B(CH₃)₃

trimethylborane

bme3

135

C₃H₇N

Azetidine

azet

136

Li₂O₂

dilithium dioxide

li2o2

137

K₂O₂

dipotassium dioxide

k2o2

138

CS₃^--

Carbonotrithioate

cs3--

139

TeO₃

Tellurium trioxide

teo3

140

C₂H₂CO

cyclopropenone

c2h2co

141

HCCCHO

2-propynal

hcccho

142

H₂CS₃

thiocarbonic acid

h2cs3

143

HOCH₂CN

cyanomethanol

hoch2cn

144

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

145

Na₂F₂

Sodium Fluoride Dimer

na2f2

146

BClF₂

Chlorodifluoroborane

bclf2

147

AlBr₃

Aluminum Bromide

albr3

148

ClO₃

Chlorine trioxide

clo3

149

BrO₃^-

Bromate anion

bro3-

150

CBr₃

tribromomethyl radical

cbr3

151

SbF₃

Antimony Trifluoride

sbf3

152

SbCl₃

Antimony Trichloride

sbcl3

153

AsBr₃

Arsenic tribromide

asbr3

154

NI₃

Nitrogen triiodide

ni3

155

PI₃

Phosphorus triiodide

pi3

156

IF₃

iodone trifluoride

if3

157

CHF₂I

difluoroiodomethane

chf2i

158

CHFClI

fluorochloroiodomethane

chfcli

159

CHCl₂I

dichloroiodomethane

chcl2i

160

CHI₃

Iodoform

chi3

161

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

162

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

163

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

164

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

165

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

166

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

167

CH₂CFCH₃

2-fluoropropene

2fpro

168

CH₃CHFCH₃

2-Fluoropropane

prf2

169

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

170

B₅H₉

pentaborane9

b5h9

171

C₅H₈

Bicyclo[1.1.1]pentane

bcp

172

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

173

C₂H₃N₃

1H-1,2,4-Triazole

c288880

174

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

175

CaCO₃

Calcium Carbonate

caco3

176

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

177

C₄H₁₀O

Methyl propyl ether

meopr

178

C₄H₉SH

1-Butanethiol

bush

179

CCl₄⁺

Carbon tetrachloride cation

ccl4+

180

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

181

CF₃I

trifluoroiodomethane

cf3i

182

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

183

CCl₃I

trichloroiodomethane

ccl3i

184

CFClBrI

fluorochlorobromoiodomethane

cfclbri

185

CBr₃Cl

tribromochloromethane

cbr3cl

186

CF₂I₂

difluorodiiodomethane

cf2i2

187

CCl₂I₂

dichlorodiiodomethane

ccl2i2

188

CBr₃I

tribromoiododmethane

cbr3i

189

GeBr₄

Germanium tetrabromide

gebr4

190

CI₄

tetraiodomethane

ci4

191

SiI₄

silicon tetraiodide

sii4

192

SeF₄

Selenium tetrafluoride

sef4

193

SCl₄

Sulfur tetrachloride

scl4

194

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

195

CHClCCHCl

1,3-dichloroallene

chclcchcl

196

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

197

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

198

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

199

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

200

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

201

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

202

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

203

C₄H₉F

1-fluorobutane

butaf1

204

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

205

XeF₄

Xenon tetrafluoride

xef4

206

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

207

C₆H₆

Benzvalene

208

C₆H₆⁺

Benzene cation

c6h6+

209

C₆H₇⁺

benzene, protonated

c6h7+

210

C₄N₂

2-Butynedinitrile

c4n2

211

C₅H₅N

E-2,4-pentadienenitrile

bdcn

212

C₄H₄O₂

2(5H)-Furanone

furanone

213

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

214

C₄F₂

difluorobutadiyne

c4f2

215

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

216

C₂FCl₃

fluorotrichloroethene

c2fcl3

217

C₂Br₄

tetrabromoethene

c2br4

218

SiF₅^-

silicon pentafluoride anion

sif5-

219

SbCl₅

Antimony pentachloride

sbcl5

220

IF₅

pentafluoroiodine

if5

221

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

222

CHCl₂CHCl₂

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

chcl2chcl2

223

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

224

C₇H₈

cycloheptatriene

cht

225

C₇H₈

Quadricyclane

qucy

226

CH(CN)₃

tricyanomethane

mecn3

227

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

228

C₆H₅SH

Benzenethiol

phsh

229

C₄H₈O₂S

Sulfolane

sulfolane

230

CH(C₂H₃)₃

trivinyl methane

tvm

231

C₆H₁₂O

Oxepane

oxepane

232

F₂CCCF₂

tetrafluoroallene

pfa

233

CHCl₂CClF₂

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

chcl2cclf2

234

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

235

C₈H₆

Calicene

calicene

236

C₈H₁₆

cyclooctane

cyclooct

237

C₄O₄^--

squarate dianion

c4o4--

238

CF₃CCl₃

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

cf3ccl3

239

IF₇

Iodine heptafluoride

if7

240

C₃F₆

hexafluoropropene

c3f6

241

C₁₀H₁₀

bullvalene

bullv

242

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

243

S₂F₁₀

disulphur decafluoride

s2f10

244

C₁₃H₁₀

Fluorene

fluorene

245

C₁₈H₁₂

Tetracene

tetracene

246

C₁₉H₁₆

Triphenylmethane

tpm

	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. 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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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