CCCBDB List of Species with completed calculations

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List of which calculations are completed at B97D3 /6-31G*

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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	K	Potassium atom	²S	K_h
27	K^-	Potassium atom anion	¹S	K_h
28	K⁺	Potassium atom cation	¹S	K_h
29	Cu	Copper atom	²S	K_h
30	Cu^-	Copper atom anion	¹S	K_h
31	Cu⁺	Copper atom cation	¹S	K_h
32	LiH	Lithium Hydride	¹Σ	C_∞v
33	LiH^-	lithium hydride anion	²Σ	C_∞v
34	LiH⁺	lithium hydride cation	²Σ	C_∞v
35	NaH	sodium hydride	¹Σ	C_∞v
36	NaH^-	sodium hydride anion	²Σ	C_∞v
37	NaH⁺	sodium hydride cation	²Σ	C_∞v
38	KH	Potassium hydride	¹Σ	C_∞v
39	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
40	CuH	Copper monohydride	¹Σ	C_∞v
41	Be	Beryllium atom	¹S	K_h
42	Be^-	Beryllium atom anion	²P	K_h
43	Be⁺	Beryllium atom cation	²S	K_h
44	Mg	Magnesium atom	¹S	K_h
45	Mg^-	Magnesium atom anion	²P	K_h
46	Mg⁺	Magnesium atom cation	²S	K_h
47	Ca	Calcium atom	¹S	K_h
48	Ca^-	Calcium atom anion	²D	K_h
49	Ca⁺	Calcium atom cation	²S	K_h
50	Zn	Zinc atom	¹S	K_h
51	Zn^-	Zinc atom anion	²P	K_h
52	Zn⁺	Zinc atom cation	²S	K_h
53	BeH	beryllium monohydride	²Σ	C_∞v
54	BeH^-	berylium monohydride anion	¹Σ	C_∞v
55	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
56	MgH	magnesium monohydride	²Σ	C_∞v
57	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
58	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
59	CaH	Calcium monohydride	²Σ	C_∞v
60	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
61	TiH	Titanium monohydride	⁴Φ	C_∞v
62	ZnH	Zinc monohydride	²Σ	C_∞v
63	ZnH⁺	Zinc, protonated
64	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
65	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
66	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
67	BeH₂⁺	Beryllium dihydride cation
68	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
69	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
70	CaH₂	Calcium Hydride	¹A₁	C_2v
71	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
72	ZnH₂	Zinc hydride	¹A₁	C_2v
73	B	Boron atom	²P	K_h
74	B	Boron atom	⁴P	K_h
75	B^-	Boron atom anion	³P	K_h
76	B^-	Boron atom anion	¹D	K_h
77	B⁺	Boron atom cation	¹S	K_h
78	Al	Aluminum atom	²P	K_h
79	Al^-	Aluminum atom anion	³P	K_h
80	Al^-	Aluminum atom anion	¹D	K_h
81	Al⁺	Aluminum atom cation	¹S	K_h
82	Sc	Scandium atom	²D	K_h
83	Sc	Scandium atom	⁴F	K_h
84	Sc⁺	Scandium cation	³D	K_h
85	Ga	Gallium atom	²P
86	Ga^-	Gallium atom anion	³P	O_h
87	Ga⁺	Gallium atom cation	¹S
88	BH	Boron monohydride	¹Σ	C_∞v
89	BH^-	boron monohydride anion	²Π	C_∞v
90	BH^-	boron monohydride anion	⁴Σ	C_∞v
91	BH⁺	boron monohydride cation	²Σ	C_∞v
92	AlH	aluminum monohydride	¹Σ	C_∞v
93	AlH^-	aluminum monohydride anion	²Π	C_∞v
94	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
95	ScH	Scandium monohydride	¹Σ	C_∞v
96	GaH	Gallium monohydride	¹Σ	C_∞v
97	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
98	BH₂	boron dihydride	²A₁	C_2v
99	BH₂^-	boron dihydride anion	³B₁	C_2v
100	BH₂^-	boron dihydride anion	¹A₁	C_2v
101	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
102	AlH₂	aluminum dihydride	²A₁	C_2v
103	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
104	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
105	BH₃	boron trihydride	¹A₁^'	D_3h
106	BH₃^-	boron trihydride anion	²A₂^"	D_3h
107	BH₃^-	boron trihydride anion	²A₁	C_3v
108	BH₃⁺	boron trihydride cation	²E^'	D_3h
109	BH₃⁺	boron trihydride cation	²B₂	C_2v
110	BH₃⁺	boron trihydride cation		C_2v
111	AlH₃	aluminum trihydride	¹A₁^'	D_3h
112	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
113	AlH₃^-	aluminum trihydride anion		C_3v
114	AlH₃⁺	aluminum trihydride cation	²E	D_3h
115	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
116	GaH₃	Gallium trihydride	¹A₁^'	D_3h
117	BH₄^-	borohydride anion	¹A₁	T_d
118	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
119	C	Carbon atom	³P₀	K_h
120	C	Carbon atom	³P₁	K_h
121	C^-	Carbon atom anion	⁴S	K_h
122	C^-	Carbon atom anion	²D	K_h
123	C⁺	Carbon atom cation	²P	K_h
124	Si	Silicon atom	³P	K_h
125	Si	Silicon atom	¹S	K_h
126	Si^-	Silicon atom anion	⁴S	K_h
127	Si⁺	Silicon atom cation	²P	K_h
128	Ti	Titanium atom	³F	K_h
129	Ti^-	Titanium atom anion	⁴F	K_h
130	Ti⁺	Titanium atom cation	²D	K_h
131	Ge	Germanium atom	³P	K_h
132	Ge^-	Germanium anion	⁴S	K_h
133	Ge⁺	Germanium cation	²P	K_h
134	CH	Methylidyne	²Π_1/2	C_∞v
135	CH	Methylidyne	⁴Σ^-	C_∞v
136	CH^-	methylidyne anion	³Σ	C_∞v
137	CH⁺	Methylidyne cation	¹Σ	C_∞v
138	SiH	Silylidyne	²Π	C_∞v
139	SiH^-	silicon monohydride anion	³Σ	C_∞v
140	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
141	GeH	germylidene	²Π	C_∞v
142	CH₂	Methylene	³B₁	C_2v
143	CH₂	Methylene	³Σ_G	D_∞h
144	CH₂	Methylene	¹A₁	C_2v
145	CH₂^-	methylene anion	²B₁	C_2v
146	CH₂⁺	methylene cation	²A₁	C_2v
147	CH₂⁺	methylene cation	²Π	D_∞h
148	SiH₂	silicon dihydride	¹A₁	C_2v
149	SiH₂	silicon dihydride	³B₁	C_2v
150	SiH₂^-	silicon dihydride anion	²B₁	C_2v
151	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
152	GeH₂	germylene	¹A₁	C_2v
153	GeH₂^-	germylene anion	²B₁	C_2v
154	CH₃	Methyl radical	²A₁	D_3h
155	CH₃^-	methyl anion	¹A₁	C_3v
156	CH₃⁺	methyl cation	¹A₁^'	D_3h
157	SiH₃	Silyl radical	²A₁	C_3v
158	SiH₃^-	Silyl anion	¹A₁	C_3v
159	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
160	GeH₃	Germyl radical	²A₁	C_3v
161	GeH₃⁺	germyl cation	¹A₁^'	D_3h
162	CD₄	methane-d4	¹A₁	T_d
163	CH₂D₂	methane-d2	¹A₁	C_2v
164	CH₃D	methane-d	¹A₁	C_3v
165	CH₄	Methane	¹A₁	T_d
166	CH₄⁺	Methane cation	²B₁	C_2v
167	CH₄⁺	Methane cation	²T₂	T_d
168	CH₄⁺	Methane cation	²B₂	D_2d
169	CHD₃	methane-d3	¹A₁	C_3v
170	SiH₂D₂	silane-d2
171	SiH₄	Silane	¹A₁	T_d
172	SiH₄⁺	Silane cation	²B₁	C_2v
173	GeH₄	Germane	¹A₁	T_d
174	SiH₅⁺	Silane, protonated
175	N	Nitrogen atom	⁴S	K_h
176	N	Nitrogen atom	²D	K_h
177	N^-	Nitrogen atom anion	³S	K_h
178	N⁺	Nitrogen atom cation	³P	K_h
179	P	Phosphorus atom	⁴S	K_h
180	P^-	Phosphorus atom anion	³P	K_h
181	P⁺	Phosphorus atom cation	³P	K_h
182	V	Vanadium atom	⁴F	K_h
183	V⁺	Vanadium atom cation	⁵D	K_h
184	As	Arsenic atomic	⁴S	K_h
185	As^-	Arsenic anion	³P	K_h
186	As⁺	Arsenic cation	³P	K_h
187	NH	Imidogen	³Σ^-	C_∞v
188	NH	Imidogen	¹Σ⁺	C_∞v
189	NH^-	Imidogen anion	²Π	C_∞v
190	NH⁺	imidogen cation	²Π	C_∞v
191	PH	phosphorus monohydride	³Σ^-	C_∞v
192	PH	phosphorus monohydride	¹Δ	C_∞v
193	PH	phosphorus monohydride	¹Σ⁺	C_∞v
194	PH^-	phosphorus monohydride anion	²Π	C_∞v
195	PH⁺	phosphorus monohydride cation	²Π	C_∞v
196	AsH	Arsenic monohydride	³Σ	C_∞v
197	AsH	Arsenic monohydride	¹Σ	C_∞v
198	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
199	ND₂	Amidogen-d2	²B₁	C_2v
200	NH₂	Amino radical	²B₁	C_2v
201	NH₂^-	amino anion	¹A₁	C_2v
202	NH₂⁺	Amino cation	³B₁	C_2v
203	NH₂⁺	Amino cation	¹A₁	C_2v
204	PH₂	Phosphino radical	²B₁	C_2v
205	PH₂^-	Phosphino anion	¹A₁	C_2v
206	PH₂⁺	Phosphino cation	¹A₁	C_2v
207	AsH₂	Arsenic dihydride	²A₁	C_2v
208	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
209	ND₃	Ammonia-d3	¹A₁	C_3v
210	NH₃	Ammonia	¹A₁	C_3v
211	NH₃⁺	ammonia cation	²A₂^"	D_3h
212	PH₃	Phosphine	¹A₁	C_3v
213	PH₃⁺	Phosphine cation	²A₁	C_3v
214	AsH₃	Arsine	¹A₁	C_3v
215	AsH₃⁺	Arsine cation	²A₁	C_3v
216	AsH₄⁺	Arsonium
217	NH₄	Ammonium radical
218	NH₄⁺	ammonium cation	¹A₁	T_d
219	PH₄	Phosphoranyl radical
220	PH₄⁺	phosphonium cation
221	O	Oxygen atom	³S	K_h
222	O^-	Oxygen atom anion	²P	K_h
223	O⁺	Oxygen atom cation	⁴S	K_h
224	S	Sulfur atom	³P	K_h
225	S	Sulfur atom
226	S^-	Sulfur atom anion	²P	K_h
227	S⁺	Sulfur atom cation	⁴S	K_h
228	Se	Selenium atom	³P	K_h
229	Se^-	Selenium atom anion	²P	K_h
230	Se⁺	Selenium atom cation	⁴S	K_h
231	DO	Hydroxyl-d	²Π	C_∞v
232	OH	Hydroxyl radical	²Π	C_∞v
233	OH^-	hydroxide anion	¹Σ	C_∞v
234	OH⁺	hydoxyl cation	³Σ	C_∞v
235	OH⁺	hydoxyl cation	³Π	C_∞v
236	OH⁺	hydoxyl cation	¹Σ	C_∞v
237	DS	Mercapto-d	²Π	C_∞v
238	HS	Mercapto radical	²Π	C_∞v
239	HS^-	mercapto anion	¹Σ	C_∞v
240	HS⁺	sulfur monohydride cation	³Σ	C_∞v
241	HS⁺	sulfur monohydride cation	¹Π	C_∞v
242	CrH	Chromium hydride	⁶Σ	C_∞v
243	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
244	HSe	Selenium monohydride	²Π	C_∞v
245	HSe^-	selenium monohydride anion	¹Σ	C_∞v
246	HSe⁺	selenium monohydride cation	³Σ	C_∞v
247	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
248	D₂O	Deuterium oxide	¹A₁	C_2v
249	H₂O	Water	¹A₁	C_2v
250	H₂O^-	water anion	²A₁	C_2v
251	H₂O^-	water anion	²A^'	C_s
252	H₂O⁺	water cation	²B₁	C_2v
253	HDO	Water-d1	¹A₁	C_2v
254	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
255	H₂S	Hydrogen sulfide	¹A₁	C_2v
256	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
257	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
258	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
259	H₂Se	Hydrogen selenide	¹A₁	C_2v
260	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
261	H₃O⁺	hydronium cation	¹A₁	C_3v
262	H₃S⁺	Sulfonium cation	¹A₁	C_3v
263	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
264	F	Fluorine atom	²P	K_h
265	F^-	Fluorine atom anion	¹S	K_h
266	F⁺	Fluorine atom cation	³S	K_h
267	F⁺	Fluorine atom cation	¹D	K_h
268	Cl	Chlorine atom	²P	K_h
269	Cl^-	Chlorine atom anion	¹S	K_h
270	Cl^-	Chlorine atom anion		K_h
271	Cl⁺	Chlorine atom cation	³P	K_h
272	Cl⁺	Chlorine atom cation	¹D	K_h
273	Br	Bromine atom	²P	K_h
274	Br^-	Bromine atom anion	¹S	K_h
275	Br⁺	Bromine atom cation	³P	K_h
276	DF	Hydrofluoric acid-d	¹Σ	C_∞v
277	HF	Hydrogen fluoride	¹Σ	C_∞v
278	HF^-	hydrogen fluoride anion	²Σ	C_∞v
279	HF⁺	hydrogen fluoride cation	²Π	C_∞v
280	DCl	Hydrochloric acid-d	¹Σ	C_∞v
281	HCl	Hydrogen chloride	¹Σ	C_∞v
282	HCl^-	hydrogen chloride anion	²Σ	C_∞v
283	HCl⁺	hydrogen chloride cation	²Π	C_∞v
284	HBr	hydrogen bromide	¹Σ	C_∞v
285	HBr^-	hydrogen bromide anion	²Σ	C_∞v
286	HBr⁺	hydrogen bromide cation	²Π	C_∞v
287	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
288	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
289	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
290	Ne	Neon atom	¹S	K_h
291	Ne	Neon atom
292	Ne^-	Neon atom anion	²S	K_h
293	Ne⁺	Neon atom cation	²P	K_h
294	Ar	Argon atom	¹S	K_h
295	Ar^-	Argon atom anion	²S	K_h
296	Ar⁺	Argon atom cation	²P	K_h
297	Fe	Iron atom	⁵D	K_h
298	Kr	Krypton atom	¹S	K_h
299	Kr⁺	Krypton cation	²P	K_h
300	HeLi⁺	Helium Lithium cation
301	NeH	neon hydrogen	²Σ	C_∞v
302	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
303	ArH⁺	Argon hydride cation	¹Σ	C_∞v
304	KrH⁺	Protonated Krypton	¹Σ	C_∞v
305	Li₂	Lithium diatomic	¹Σ_g	D_∞v
306	Li₂	Lithium diatomic	³Σ_u	D_∞v
307	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
308	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
309	NaLi	lithium sodium	¹Σ	C_∞v
310	NaLi^-	lithium sodium anion	²Σ	C_∞v
311	NaLi⁺	lithium sodium cation	²Σ	C_∞v
312	LiK	Lithium Potassium	¹Σ	C_∞v
313	Na₂	Sodium diatomic	¹Σ_g	D_∞h
314	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
315	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
316	NaK	Sodium Potassium	¹Σ	C_∞v
317	K₂	Potassium diatomic	¹Σ_g	D_∞h
318	Cu₂	Copper diatomic	¹Σ_g	D_∞h
319	LiBe	Lithium Beryllium	²Σ	C_∞v
320	LiMg	Lithium magnesium	²Σ	C_∞v
321	NaBe	Sodium Beryllium	²Σ	C_∞v
322	NaMg	Sodium Magnesium	²Σ	C_∞v
323	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
324	Be₂	Beryllium diatomic	³Π_g	D_∞h
325	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
326	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
327	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
328	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
329	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
330	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
331	LiB	Lithium boride	³Π	C_∞v
332	LiAl	Lithium Aluminum
333	NaAl	Sodium aluminum	¹Σ	C_∞v
334	BeB	Beryllium monoboride	²Π	C_∞v
335	B₂	Boron diatomic	³Σ_g	D_∞h
336	B₂	Boron diatomic	¹Σ_g	D_∞h
337	B₂	Boron diatomic	⁵Σ_u	D_∞h
338	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
339	B₂⁺	Boron diatomic cation	²Π	D_∞h
340	Al₂	Aluminum diatomic	³Σ_g	D_∞h
341	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
342	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
343	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
344	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
345	Ga₂	Gallium diatomic	³P_iu
346	HBBH	Diborane(2)	³Σ_G	D_∞h
347	LiBH₄	Lithium borohydride	¹A₁	C_3v
348	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
349	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
350	B₂H₆	Diborane	¹A_g	D_2h
351	B₂H₆⁺	Diborane cation
352	Al₂H₆	dialane	¹A_G	D_2h
353	Ga₂H₆	digallane	¹A_G	D_2h
354	LiC	Lithium Carbide	⁴Σ	C_∞v
355	BeC	Beryllium Carbide	³Σ^-	C_∞v
356	CaC	Calcium monocarbide
357	BC	boron monocarbide	⁴Σ^-	C_∞v
358	BC	boron monocarbide	²Π	C_∞v
359	BC^-	boron monocarbide anion	³Π_u	C_∞v
360	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
361	BC⁺	boron monocarbide cation	³Σ	C_∞v
362	BC⁺	boron monocarbide cation	¹Σ	C_∞v
363	AlC	Aluminum carbide	⁴Σ	C_∞v
364	BSi	Boron silicide	⁴Σ	C_∞v
365	BSi	Boron silicide	²Σ	C_∞v
366	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
367	C₂	Carbon diatomic	³Π_u	D_∞h
368	C₂	Carbon diatomic	¹Π_u
369	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
370	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
371	C₂⁺	carbon diatomic cation	²Π	D_∞h
372	SiC	silicon monocarbide	³Σ	C_∞v
373	SiC	silicon monocarbide	¹Σ	C_∞v
374	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
375	SiC⁺	silicon monocarbide cation	²Π	C_∞v
376	Si₂	Silicon diatomic	³Σ_g	D_∞h
377	Si₂	Silicon diatomic	¹Σ_g	D_∞h
378	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
379	Si₂⁺	silcon diatomic cation	²Π	D_∞h
380	GeC	Germanium monocarbide	¹Σ	C_∞v
381	GeC	Germanium monocarbide
382	SiGe	Silicon Germanium
383	Ge₂	Germanium diatomic	³Σ_g	D_∞h
384	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
385	C₂H	Ethynyl radical	²Σ	C_∞v
386	C₂H^-	Ethynyl anion	¹Σ	C_∞v
387	C₂H⁺	Ethynyl cation	³Π	C_∞v
388	C₂H⁺	Ethynyl cation	¹A^'	C_s
389	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
390	ZnCH₂	Zinc methylene	³B₁	C_2v
391	ZnCH₂	Zinc methylene	¹A₁	C_2v
392	ZnCH₂	Zinc methylene	¹A^'	C_s
393	C₂H₂	Acetylene	¹Σ_g	D_∞h
394	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
395	C₂H₂⁺	acetylene cation
396	CCH₂	vinylidene	¹A₁	C_2v
397	CCH₂	vinylidene	³B₂	C_2v
398	H₂CC^-	vinylidene anion
399	HCCH^-	acetylene anion
400	HCCH^-	acetylene anion
401	Si₂H₂	disilyne
402	Si₂H₂	disilyne
403	Si₂H₂	disilyne
404	Si₂H₂	disilyne
405	CH₃Li	methyl lithium	¹A₁	C_3v
406	CuCH₃	monomethyl copper	¹A₁	C_3v
407	ZnCH₃	Zinc monomethyl	²A₁	C_3v
408	C₂H₃	vinyl	²A^'	C_s
409	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
410	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
411	C₂H₄	Ethylene	¹A_g	D_2h
412	C₂H₄^-	Ethylene anion	²B_2g	D_2h
413	C₂H₄^-	Ethylene anion	²A_g	C_2h
414	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
415	C₂H₄⁺	Ethylene cation	²B₃	D₂
416	CH₃CH	methylmethylene	³A^"	C_s
417	CH₂SiH₂	silaethylene	¹A₁	C_2v
418	Si₂H₄	Disilene
419	Si₂H₄	Disilene
420	Si₂H₄	Disilene
421	C₂H₅	Ethyl radical	²A^'	C_s
422	C₂H₅^-	Ethyl anion	¹A^'	C_s
423	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
424	C₂H₅⁺	Ethyl cation	¹A^'	C_s
425	C₂H₆	Ethane	¹A_1g	D_3d
426	C₂H₆	Ethane	¹A₁^'	D_3h
427	C₂H₆⁺	ethane cation	²B_g	C_2h
428	C₂H₆⁺	ethane cation	²A_g	C_i
429	C₂H₆⁺	ethane cation	²A_1g	D_3d
430	CH₃SiH₃	methyl silane	¹A₁	C₃
431	Si₂H₆	disilane	¹E_u	D_3d
432	GeH₃CH₃	methyl germane	¹A₁	C_3v
433	C₂H₇⁺	Ethane, protonated	¹A	C₂
434	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
435	LiN	Lithium Nitride	³Σ	C_∞v
436	LiN	Lithium Nitride	¹Σ	C_∞v
437	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
438	LiN⁺	Lithium Nitride cation	²Π	C_∞v
439	LiP	Lithium monophosphide
440	LiP	Lithium monophosphide
441	BeN	Beryllium mononitride	⁴Σ	C_∞v
442	BeN	Beryllium mononitride	²Π	C_∞v
443	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
444	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
445	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
446	MgN	Magnesium Nitride
447	MgN	Magnesium Nitride
448	BN^-	boron nitride anion	²Σ	C_∞v
449	AlN^-	aluminum mononitride anion	²Σ	C_∞v
450	AlN⁺	aluminum mononitride cation	²Π	C_∞v
451	AlP	Aluminum monophosphide	³Σ	C_∞v
452	AlP	Aluminum monophosphide	³Π	C_∞v
453	GaN	Gallium mononitride	³Π	C_∞v
454	GaN	Gallium mononitride	¹Σ	C_∞v
455	GaAs	Gallium arsenide	³Π
456	GaAs	Gallium arsenide	¹Σ
457	BN	boron nitride	³Π	C_∞v
458	BN	boron nitride	¹Σ	C_∞v
459	BN⁺	boron nitride cation	²Π	C_∞v
460	AlN	Aluminum nitride	³Π_i	C_∞v
461	AlN	Aluminum nitride	¹Σ	C_∞v
462	CN	Cyano radical	²Σ	C_∞v
463	CN^-	cyanide anion	¹Σ	C_∞v
464	CN⁺	Cyano cation	¹Σ	C_∞v
465	CP	Carbon monophosphide	²Σ	C_∞v
466	CP^-	carbon monophosphide anion	¹Σ	C_∞v
467	CP⁺	carbon monophosphide cation	³Σ	C_∞v
468	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
469	SiN	Silicon nitride	²Σ	C_∞v
470	SiN^-	silicon mononitride anion	¹Σ	C_∞v
471	SiN⁺	silicon mononitride cation	³Π	C_∞v
472	SiP	Silicon monophosphide	²Π	C_∞v
473	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
474	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
475	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
476	TiN	Titanium mononitride	²Σ	C_∞v
477	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
478	N₂	Nitrogen diatomic
479	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
480	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
481	PN	Phosphorus mononitride	¹Σ	C_∞v
482	PN^-	phosphorus nitride anion	²Π	C_∞v
483	PN⁺	phosphorus nitride cation	²Π	C_∞v
484	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
485	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
486	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
487	AsN	Arsenic mononitride	¹Σ	C_∞v
488	AsP	Arsenic monophosphide	¹Σ	C_∞v
489	As₂	Arsenic diatomic	¹Σ_g	D_∞h
490	HNB	hydrogen nitrogen boron	²Σ	C_∞v
491	HNC	hydrogen isocyanide	¹Σ	C_∞v
492	HCN	Hydrogen cyanide	¹Σ	C_∞v
493	HCN^-	Hydrogen cyanide anion	²A^'	C_s
494	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
495	HNC⁺	hydrogen isocyanide cation
496	HCP	Phosphaethyne	¹Σ	C_∞v
497	HCP⁺	Phosphaethyne cation
498	NNH	Dinitrogen monohydride	²A^'	C_s
499	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
500	HPO	Hydrogen phosphorus oxide	¹A^'	C_s

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

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

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

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹A₁

C_2v

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

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

100

BH₂^-

boron dihydride anion

¹A₁

C_2v

101

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

102

AlH₂

aluminum dihydride

²A₁

C_2v

103

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

104

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

105

BH₃

boron trihydride

¹A₁^'

D_3h

106

BH₃^-

boron trihydride anion

²A₂^"

D_3h

107

BH₃^-

boron trihydride anion

²A₁

C_3v

108

BH₃⁺

boron trihydride cation

²E^'

D_3h

109

BH₃⁺

boron trihydride cation

²B₂

C_2v

110

BH₃⁺

boron trihydride cation

C_2v

111

AlH₃

aluminum trihydride

¹A₁^'

D_3h

112

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

113

AlH₃^-

aluminum trihydride anion

C_3v

114

AlH₃⁺

aluminum trihydride cation

²E

D_3h

115

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

116

GaH₃

Gallium trihydride

¹A₁^'

D_3h

117

BH₄^-

borohydride anion

¹A₁

T_d

118

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

119

Carbon atom

³P₀

K_h

120

Carbon atom

³P₁

K_h

121

C^-

Carbon atom anion

⁴S

K_h

122

C^-

Carbon atom anion

²D

K_h

123

C⁺

Carbon atom cation

²P

K_h

124

Silicon atom

³P

K_h

125

Silicon atom

¹S

K_h

126

Si^-

Silicon atom anion

⁴S

K_h

127

Si⁺

Silicon atom cation

²P

K_h

128

Titanium atom

³F

K_h

129

Ti^-

Titanium atom anion

⁴F

K_h

130

Ti⁺

Titanium atom cation

²D

K_h

131

Germanium atom

³P

K_h

132

Ge^-

Germanium anion

⁴S

K_h

133

Ge⁺

Germanium cation

²P

K_h

134

Methylidyne

²Π_1/2

C_∞v

135

Methylidyne

⁴Σ^-

C_∞v

136

CH^-

methylidyne anion

³Σ

C_∞v

137

CH⁺

Methylidyne cation

¹Σ

C_∞v

138

SiH

Silylidyne

²Π

C_∞v

139

SiH^-

silicon monohydride anion

³Σ

C_∞v

140

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

141

GeH

germylidene

²Π

C_∞v

142

CH₂

Methylene

³B₁

C_2v

143

CH₂

Methylene

³Σ_G

D_∞h

144

CH₂

Methylene

¹A₁

C_2v

145

CH₂^-

methylene anion

²B₁

C_2v

146

CH₂⁺

methylene cation

²A₁

C_2v

147

CH₂⁺

methylene cation

²Π

D_∞h

148

SiH₂

silicon dihydride

¹A₁

C_2v

149

SiH₂

silicon dihydride

³B₁

C_2v

150

SiH₂^-

silicon dihydride anion

²B₁

C_2v

151

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

152

GeH₂

germylene

¹A₁

C_2v

153

GeH₂^-

germylene anion

²B₁

C_2v

154

CH₃

Methyl radical

²A₁

D_3h

155

CH₃^-

methyl anion

¹A₁

C_3v

156

CH₃⁺

methyl cation

¹A₁^'

D_3h

157

SiH₃

Silyl radical

²A₁

C_3v

158

SiH₃^-

Silyl anion

¹A₁

C_3v

159

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

160

GeH₃

Germyl radical

²A₁

C_3v

161

GeH₃⁺

germyl cation

¹A₁^'

D_3h

162

CD₄

methane-d4

¹A₁

T_d

163

CH₂D₂

methane-d2

¹A₁

C_2v

164

CH₃D

methane-d

¹A₁

C_3v

165

CH₄

Methane

¹A₁

T_d

166

CH₄⁺

Methane cation

²B₁

C_2v

167

CH₄⁺

Methane cation

²T₂

T_d

168

CH₄⁺

Methane cation

²B₂

D_2d

169

CHD₃

methane-d3

¹A₁

C_3v

170

SiH₂D₂

silane-d2

171

SiH₄

Silane

¹A₁

T_d

172

SiH₄⁺

Silane cation

²B₁

C_2v

173

GeH₄

Germane

¹A₁

T_d

174

SiH₅⁺

Silane, protonated

175

Nitrogen atom

⁴S

K_h

176

Nitrogen atom

²D

K_h

177

N^-

Nitrogen atom anion

³S

K_h

178

N⁺

Nitrogen atom cation

³P

K_h

179

Phosphorus atom

⁴S

K_h

180

P^-

Phosphorus atom anion

³P

K_h

181

P⁺

Phosphorus atom cation

³P

K_h

182

Vanadium atom

⁴F

K_h

183

V⁺

Vanadium atom cation

⁵D

K_h

184

Arsenic atomic

⁴S

K_h

185

As^-

Arsenic anion

³P

K_h

186

As⁺

Arsenic cation

³P

K_h

187

Imidogen

³Σ^-

C_∞v

188

Imidogen

¹Σ⁺

C_∞v

189

NH^-

Imidogen anion

²Π

C_∞v

190

NH⁺

imidogen cation

²Π

C_∞v

191

phosphorus monohydride

³Σ^-

C_∞v

192

phosphorus monohydride

¹Δ

C_∞v

193

phosphorus monohydride

¹Σ⁺

C_∞v

194

PH^-

phosphorus monohydride anion

²Π

C_∞v

195

PH⁺

phosphorus monohydride cation

²Π

C_∞v

196

AsH

Arsenic monohydride

³Σ

C_∞v

197

AsH

Arsenic monohydride

¹Σ

C_∞v

198

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

199

ND₂

Amidogen-d2

²B₁

C_2v

200

NH₂

Amino radical

²B₁

C_2v

201

NH₂^-

amino anion

¹A₁

C_2v

202

NH₂⁺

Amino cation

³B₁

C_2v

203

NH₂⁺

Amino cation

¹A₁

C_2v

204

PH₂

Phosphino radical

²B₁

C_2v

205

PH₂^-

Phosphino anion

¹A₁

C_2v

206

PH₂⁺

Phosphino cation

¹A₁

C_2v

207

AsH₂

Arsenic dihydride

²A₁

C_2v

208

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

209

ND₃

Ammonia-d3

¹A₁

C_3v

210

NH₃

Ammonia

¹A₁

C_3v

211

NH₃⁺

ammonia cation

²A₂^"

D_3h

212

PH₃

Phosphine

¹A₁

C_3v

213

PH₃⁺

Phosphine cation

²A₁

C_3v

214

AsH₃

Arsine

¹A₁

C_3v

215

AsH₃⁺

Arsine cation

²A₁

C_3v

216

AsH₄⁺

Arsonium

217

NH₄

Ammonium radical

218

NH₄⁺

ammonium cation

¹A₁

T_d

219

PH₄

Phosphoranyl radical

220

PH₄⁺

phosphonium cation

221

Oxygen atom

³S

K_h

222

O^-

Oxygen atom anion

²P

K_h

223

O⁺

Oxygen atom cation

⁴S

K_h

224

Sulfur atom

³P

K_h

225

Sulfur atom

226

S^-

Sulfur atom anion

²P

K_h

227

S⁺

Sulfur atom cation

⁴S

K_h

228

Selenium atom

³P

K_h

229

Se^-

Selenium atom anion

²P

K_h

230

Se⁺

Selenium atom cation

⁴S

K_h

231

Hydroxyl-d

²Π

C_∞v

232

Hydroxyl radical

²Π

C_∞v

233

OH^-

hydroxide anion

¹Σ

C_∞v

234

OH⁺

hydoxyl cation

³Σ

C_∞v

235

OH⁺

hydoxyl cation

³Π

C_∞v

236

OH⁺

hydoxyl cation

¹Σ

C_∞v

237

Mercapto-d

²Π

C_∞v

238

Mercapto radical

²Π

C_∞v

239

HS^-

mercapto anion

¹Σ

C_∞v

240

HS⁺

sulfur monohydride cation

³Σ

C_∞v

241

HS⁺

sulfur monohydride cation

¹Π

C_∞v

242

CrH

Chromium hydride

⁶Σ

C_∞v

243

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

244

HSe

Selenium monohydride

²Π

C_∞v

245

HSe^-

selenium monohydride anion

¹Σ

C_∞v

246

HSe⁺

selenium monohydride cation

³Σ

C_∞v

247

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

248

D₂O

Deuterium oxide

¹A₁

C_2v

249

H₂O

Water

¹A₁

C_2v

250

H₂O^-

water anion

²A₁

C_2v

251

H₂O^-

water anion

²A^'

C_s

252

H₂O⁺

water cation

²B₁

C_2v

253

HDO

Water-d1

¹A₁

C_2v

254

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

255

H₂S

Hydrogen sulfide

¹A₁

C_2v

256

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

257

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

258

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

259

H₂Se

Hydrogen selenide

¹A₁

C_2v

260

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

261

H₃O⁺

hydronium cation

¹A₁

C_3v

262

H₃S⁺

Sulfonium cation

¹A₁

C_3v

263

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

264

Fluorine atom

²P

K_h

265

F^-

Fluorine atom anion

¹S

K_h

266

F⁺

Fluorine atom cation

³S

K_h

267

F⁺

Fluorine atom cation

¹D

K_h

268

Chlorine atom

²P

K_h

269

Cl^-

Chlorine atom anion

¹S

K_h

270

Cl^-

Chlorine atom anion

K_h

271

Cl⁺

Chlorine atom cation

³P

K_h

272

Cl⁺

Chlorine atom cation

¹D

K_h

273

Bromine atom

²P

K_h

274

Br^-

Bromine atom anion

¹S

K_h

275

Br⁺

Bromine atom cation

³P

K_h

276

Hydrofluoric acid-d

¹Σ

C_∞v

277

Hydrogen fluoride

¹Σ

C_∞v

278

HF^-

hydrogen fluoride anion

²Σ

C_∞v

279

HF⁺

hydrogen fluoride cation

²Π

C_∞v

280

DCl

Hydrochloric acid-d

¹Σ

C_∞v

281

HCl

Hydrogen chloride

¹Σ

C_∞v

282

HCl^-

hydrogen chloride anion

²Σ

C_∞v

283

HCl⁺

hydrogen chloride cation

²Π

C_∞v

284

HBr

hydrogen bromide

¹Σ

C_∞v

285

HBr^-

hydrogen bromide anion

²Σ

C_∞v

286

HBr⁺

hydrogen bromide cation

²Π

C_∞v

287

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

288

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

289

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

290

Neon atom

¹S

K_h

291

Neon atom

292

Ne^-

Neon atom anion

²S

K_h

293

Ne⁺

Neon atom cation

²P

K_h

294

Argon atom

¹S

K_h

295

Ar^-

Argon atom anion

²S

K_h

296

Ar⁺

Argon atom cation

²P

K_h

297

Iron atom

⁵D

K_h

298

Krypton atom

¹S

K_h

299

Kr⁺

Krypton cation

²P

K_h

300

HeLi⁺

Helium Lithium cation

301

NeH

neon hydrogen

²Σ

C_∞v

302

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

303

ArH⁺

Argon hydride cation

¹Σ

C_∞v

304

KrH⁺

Protonated Krypton

¹Σ

C_∞v

305

Li₂

Lithium diatomic

¹Σ_g

D_∞v

306

Li₂

Lithium diatomic

³Σ_u

D_∞v

307

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

308

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

309

NaLi

lithium sodium

¹Σ

C_∞v

310

NaLi^-

lithium sodium anion

²Σ

C_∞v

311

NaLi⁺

lithium sodium cation

²Σ

C_∞v

312

LiK

Lithium Potassium

¹Σ

C_∞v

313

Na₂

Sodium diatomic

¹Σ_g

D_∞h

314

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

315

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

316

NaK

Sodium Potassium

¹Σ

C_∞v

317

K₂

Potassium diatomic

¹Σ_g

D_∞h

318

Cu₂

Copper diatomic

¹Σ_g

D_∞h

319

LiBe

Lithium Beryllium

²Σ

C_∞v

320

LiMg

Lithium magnesium

²Σ

C_∞v

321

NaBe

Sodium Beryllium

²Σ

C_∞v

322

NaMg

Sodium Magnesium

²Σ

C_∞v

323

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

324

Be₂

Beryllium diatomic

³Π_g

D_∞h

325

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

326

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

327

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

328

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

329

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

330

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

331

LiB

Lithium boride

³Π

C_∞v

332

LiAl

Lithium Aluminum

333

NaAl

Sodium aluminum

¹Σ

C_∞v

334

BeB

Beryllium monoboride

²Π

C_∞v

335

B₂

Boron diatomic

³Σ_g

D_∞h

336

B₂

Boron diatomic

¹Σ_g

D_∞h

337

B₂

Boron diatomic

⁵Σ_u

D_∞h

338

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

339

B₂⁺

Boron diatomic cation

²Π

D_∞h

340

Al₂

Aluminum diatomic

³Σ_g

D_∞h

341

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

342

Al₂

Aluminum diatomic

⁵Σ_u

D_∞h

343

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

344

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

345

Ga₂

Gallium diatomic

³P_iu

346

HBBH

Diborane(2)

³Σ_G

D_∞h

347

LiBH₄

Lithium borohydride

¹A₁

C_3v

348

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

349

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

350

B₂H₆

Diborane

¹A_g

D_2h

351

B₂H₆⁺

Diborane cation

352

Al₂H₆

dialane

¹A_G

D_2h

353

Ga₂H₆

digallane

¹A_G

D_2h

354

LiC

Lithium Carbide

⁴Σ

C_∞v

355

BeC

Beryllium Carbide

³Σ^-

C_∞v

356

CaC

Calcium monocarbide

357

boron monocarbide

⁴Σ^-

C_∞v

358

boron monocarbide

²Π

C_∞v

359

BC^-

boron monocarbide anion

³Π_u

C_∞v

360

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

361

BC⁺

boron monocarbide cation

³Σ

C_∞v

362

BC⁺

boron monocarbide cation

¹Σ

C_∞v

363

AlC

Aluminum carbide

⁴Σ

C_∞v

364

BSi

Boron silicide

⁴Σ

C_∞v

365

BSi

Boron silicide

²Σ

C_∞v

366

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

367

C₂

Carbon diatomic

³Π_u

D_∞h

368

C₂

Carbon diatomic

¹Π_u

369

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

370

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

371

C₂⁺

carbon diatomic cation

²Π

D_∞h

372

SiC

silicon monocarbide

³Σ

C_∞v

373

SiC

silicon monocarbide

¹Σ

C_∞v

374

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

375

SiC⁺

silicon monocarbide cation

²Π

C_∞v

376

Si₂

Silicon diatomic

³Σ_g

D_∞h

377

Si₂

Silicon diatomic

¹Σ_g

D_∞h

378

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

379

Si₂⁺

silcon diatomic cation

²Π

D_∞h

380

GeC

Germanium monocarbide

¹Σ

C_∞v

381

GeC

Germanium monocarbide

382

SiGe

Silicon Germanium

383

Ge₂

Germanium diatomic

³Σ_g

D_∞h

384

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

385

C₂H

Ethynyl radical

²Σ

C_∞v

386

C₂H^-

Ethynyl anion

¹Σ

C_∞v

387

C₂H⁺

Ethynyl cation

³Π

C_∞v

388

C₂H⁺

Ethynyl cation

¹A^'

C_s

389

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

390

ZnCH₂

Zinc methylene

³B₁

C_2v

391

ZnCH₂

Zinc methylene

¹A₁

C_2v

392

ZnCH₂

Zinc methylene

¹A^'

C_s

393

C₂H₂

Acetylene

¹Σ_g

D_∞h

394

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

395

C₂H₂⁺

acetylene cation

396

CCH₂

vinylidene

¹A₁

C_2v

397

CCH₂

vinylidene

³B₂

C_2v

398

H₂CC^-

vinylidene anion

399

HCCH^-

acetylene anion

400

HCCH^-

acetylene anion

401

Si₂H₂

disilyne

402

Si₂H₂

disilyne

403

Si₂H₂

disilyne

404

Si₂H₂

disilyne

405

CH₃Li

methyl lithium

¹A₁

C_3v

406

CuCH₃

monomethyl copper

¹A₁

C_3v

407

ZnCH₃

Zinc monomethyl

²A₁

C_3v

408

C₂H₃

vinyl

²A^'

C_s

409

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

410

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

411

C₂H₄

Ethylene

¹A_g

D_2h

412

C₂H₄^-

Ethylene anion

²B_2g

D_2h

413

C₂H₄^-

Ethylene anion

²A_g

C_2h

414

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

415

C₂H₄⁺

Ethylene cation

²B₃

D₂

416

CH₃CH

methylmethylene

³A^"

C_s

417

CH₂SiH₂

silaethylene

¹A₁

C_2v

418

Si₂H₄

Disilene

419

Si₂H₄

Disilene

420

Si₂H₄

Disilene

421

C₂H₅

Ethyl radical

²A^'

C_s

422

C₂H₅^-

Ethyl anion

¹A^'

C_s

423

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

424

C₂H₅⁺

Ethyl cation

¹A^'

C_s

425

C₂H₆

Ethane

¹A_1g

D_3d

426

C₂H₆

Ethane

¹A₁^'

D_3h

427

C₂H₆⁺

ethane cation

²B_g

C_2h

428

C₂H₆⁺

ethane cation

²A_g

C_i

429

C₂H₆⁺

ethane cation

²A_1g

D_3d

430

CH₃SiH₃

methyl silane

¹A₁

C₃

431

Si₂H₆

disilane

¹E_u

D_3d

432

GeH₃CH₃

methyl germane

¹A₁

C_3v

433

C₂H₇⁺

Ethane, protonated

¹A

C₂

434

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

435

LiN

Lithium Nitride

³Σ

C_∞v

436

LiN

Lithium Nitride

¹Σ

C_∞v

437

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

438

LiN⁺

Lithium Nitride cation

²Π

C_∞v

439

LiP

Lithium monophosphide

440

LiP

Lithium monophosphide

441

BeN

Beryllium mononitride

⁴Σ

C_∞v

442

BeN

Beryllium mononitride

²Π

C_∞v

443

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

444

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

445

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

446

MgN

Magnesium Nitride

447

MgN

Magnesium Nitride

448

BN^-

boron nitride anion

²Σ

C_∞v

449

AlN^-

aluminum mononitride anion

²Σ

C_∞v

450

AlN⁺

aluminum mononitride cation

²Π

C_∞v

451

AlP

Aluminum monophosphide

³Σ

C_∞v

452

AlP

Aluminum monophosphide

³Π

C_∞v

453

GaN

Gallium mononitride

³Π

C_∞v

454

GaN

Gallium mononitride

¹Σ

C_∞v

455

GaAs

Gallium arsenide

³Π

456

GaAs

Gallium arsenide

¹Σ

457

boron nitride

³Π

C_∞v

458

boron nitride

¹Σ

C_∞v

459

BN⁺

boron nitride cation

²Π

C_∞v

460

AlN

Aluminum nitride

³Π_i

C_∞v

461

AlN

Aluminum nitride

¹Σ

C_∞v

462

Cyano radical

²Σ

C_∞v

463

CN^-

cyanide anion

¹Σ

C_∞v

464

CN⁺

Cyano cation

¹Σ

C_∞v

465

Carbon monophosphide

²Σ

C_∞v

466

CP^-

carbon monophosphide anion

¹Σ

C_∞v

467

CP⁺

carbon monophosphide cation

³Σ

C_∞v

468

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

469

SiN

Silicon nitride

²Σ

C_∞v

470

SiN^-

silicon mononitride anion

¹Σ

C_∞v

471

SiN⁺

silicon mononitride cation

³Π

C_∞v

472

SiP

Silicon monophosphide

²Π

C_∞v

473

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

474

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

475

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

476

TiN

Titanium mononitride

²Σ

C_∞v

477

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

478

N₂

Nitrogen diatomic

479

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

480

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

481

Phosphorus mononitride

¹Σ

C_∞v

482

PN^-

phosphorus nitride anion

²Π

C_∞v

483

PN⁺

phosphorus nitride cation

²Π

C_∞v

484

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

485

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

486

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

487

AsN

Arsenic mononitride

¹Σ

C_∞v

488

AsP

Arsenic monophosphide

¹Σ

C_∞v

489

As₂

Arsenic diatomic

¹Σ_g

D_∞h

490

HNB

hydrogen nitrogen boron

²Σ

C_∞v

491

HNC

hydrogen isocyanide

¹Σ

C_∞v

492

HCN

Hydrogen cyanide

¹Σ

C_∞v

493

HCN^-

Hydrogen cyanide anion

²A^'

C_s

494

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

495

HNC⁺

hydrogen isocyanide cation

496

HCP

Phosphaethyne

¹Σ

C_∞v

497

HCP⁺

Phosphaethyne cation

498

NNH

Dinitrogen monohydride

²A^'

C_s

499

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

500

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

501

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

502

LiNH₂

lithium amide

503

HBNH

Boranimine

¹Σ

C_∞v

504

CNH₂

Aminomethylidyne radical

²B₂

C_2v

505

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

506

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

507

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

508

HCNH

methyleneazane

²A^'

CS cis

509

HCNH

methyleneazane

²A^'

CS trans

510

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

511

H₂NN

Isodiazene

512

N₂H₂

(E)-diazene

¹A_g

C_2h

513

N₂H₂

(Z)-Diazene

¹A₁

C_2v

514

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

515

CH₂NH

Methanimine

¹A^'

C_s

516

CH₂NH⁺

Methanimine cation

517

CHNH₂

aminomethylene

518

CHNH₂⁺

Aminocarbene cation

519

CH₂PH

Phosphaethene

¹A^'

C_s

520

BH₂NH₂

Boranamine

521

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

522

N₂H₄

Hydrazine

¹A

C₂

523

N₂H₄⁺

hydrazine cation

²A_G

C_2h

524

P₂H₄

Diphosphine

¹A

C₂

525

CH₃NH₂

methyl amine

¹A^'

C_s

526

CH₃PH₂

Methyl phosphine

¹A^'

C_s

527

SiH₃NH₂

Silane, amino

528

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

529

BH₃PH₃

borane phosphine

530

BH₃NH₃

borane ammonia

¹A₁

C_3v

531

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

532

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

533

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

534

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

535

N₂H₇⁺

ammonia ammonium dimer

536

LiO

lithium oxide

²Σ

C_∞v

537

LiO^-

lithium oxide anion

¹Σ

C_∞v

538

LiO^-

lithium oxide anion

³Σ

C_∞v

539

LiO⁺

lithium oxide cation

³Σ

C_∞v

540

LiO⁺

lithium oxide cation

¹Σ

C_∞v

541

LiS

Lithium monosulfide

²Π

C_∞v

542

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

543

NaO

sodium monoxide

²Σ

C_∞v

544

NaO^-

sodium oxide anion

¹Σ

C_∞v

545

NaO⁺

sodium oxide cation

³Σ

C_∞v

546

Potassium monoxide

²Σ

C_∞v

547

KO⁺

Potassium monoxide cation

³Σ

C_∞v

548

NaS

Sodium sulfide

²Π

C_∞v

549

CuO

Copper Monoxide

²Π

C_∞v

550

LiSe

Lithium monoselenide

551

BeO

beryllium oxide

¹Σ

C_∞v

552

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

553

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

554

BeS

beryllium sulfide

¹Σ

C_∞v

555

MgO

magnesium oxide

¹Σ⁺

C_∞v

556

MgO^-

magnesium oxide anion

²Σ

C_∞v

557

MgO⁺

magnesium oxide cation

²Π

C_∞v

558

CaO

Calcium monoxide

¹Σ

C_∞v

559

MgS

magnesium sulfide

¹Σ

C_∞v

560

MgS^-

magnesium sulfide anion

²Σ

C_∞v

561

MgS⁺

magnesium sulfide cation

²Π

C_∞v

562

CaS

Calcium sulfide

¹Σ

C_∞v

563

ZnO

zinc monoxide

¹Σ

C_∞v

564

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

565

ZnS

Zinc sulfide

³Π

C_∞v

566

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

567

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

568

boron monoxide

²Σ

C_∞v

569

BO^-

boron monoxide anion

¹Σ

C_∞v

570

AlO

Aluminum monoxide

²Σ

C_∞v

571

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

572

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

573

boron sulfide

²Σ

C_∞v

574

BS^-

boron monosulfide anion

¹Σ

C_∞v

575

BS⁺

boron monosulfide cation

¹Σ

C_∞v

576

AlS

Aluminum sulfide

²Σ

C_∞v

577

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

578

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

579

ScO

Scandium monoxide

²Σ

C_∞v

580

GaO

Gallium monoxide

²Σ

C_∞v

581

GaS

Gallium monosulfide

582

BO⁺

boron monoxide cation

¹Σ

C_∞v

583

Carbon monoxide

¹Σ

C_∞v

584

Carbon monoxide

³Π

C_∞v

585

CO^-

carbon monoxide anion

²Π

C_∞v

586

CO⁺

carbon monoxide cation

²Σ

C_∞v

587

carbon monosulfide

¹Σ

C_∞v

588

CS^-

carbon monosulfide anion

²Π

C_∞v

589

CS⁺

carbon monosulfide cation

²Σ

C_∞v

590

SiO

Silicon monoxide

¹Σ

C_∞v

591

SiO^-

silicon monoxide anion

²Π

C_∞v

592

SiO⁺

silicon monoxide cation

²Σ

C_∞v

593

SiS

silicon monosulfide

¹Σ

C_∞v

594

SiS^-

silicon monosulfide anion

²Π

C_∞v

595

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

596

TiO

Titanium monoxide

³Δ

C_∞v

597

CSe

Carbon monoselenide

¹Σ

C_∞v

598

CSe^-

Carbon monoselenide anion

²Π

C_∞v

599

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

600

GeO

Germanium monoxide

¹Σ

C_∞v

601

SiSe

Silicon Monoselenide

602

SiSe⁺

Silicon Monoselenide cation

603

GeSe

Germanium monoselenide

604

Nitric oxide

²Π

C_∞v

605

NO^-

nitric oxide anion

³Σ

C_∞v

606

NO^-

nitric oxide anion

¹Δ

C_∞v

607

NO⁺

nitric oxide cation

¹Σ

C_∞v

608

Mononitrogen monosulfide

²Π

C_∞v

609

NS^-

nitrogen sulfide anion

³Σ

C_∞v

610

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

611

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

612

Phosphorus monoxide

²Π

C_∞v

613

PO^-

phosphorus monoxide anion

³Σ

C_∞v

614

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

615

phosphorus sulfide

²Σ

C_∞v

616

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

617

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

618

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

619

Vanadium monoxide

⁴Σ^-

620

AsO

Arsenic monoxide

²Π

C_∞v

621

NSe

Nitrogen monoselenide

²Π

C_∞v

622

AsS

Arsenic monosulfide

²Π

C_∞v

623

PSe

Phosphorus monoselenide

²Π

C_∞v

624

AsSe

Arsenic monoselenide

²Π

C_∞v

625

O₂

Oxygen diatomic

³Σ_g

D_∞h

626

O₂

Oxygen diatomic

¹Δ_g

D_∞h

627

O₂

Oxygen diatomic

¹Σ_u^-

D_∞h

628

O₂^-

oxygen diatomic anion

²Π

D_∞h

629

O₂^--

dioxygen dianion

630

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

631

Sulfur monoxide

³Σ

C_∞v

632

Sulfur monoxide

¹Σ

C_∞v

633

SO^-

sulfur monoxide anion

²Π

C_∞v

634

SO⁺

sulfur monoxide cation

²Π

C_∞v

635

S₂

Sulfur diatomic

³Σ_g

D_∞h

636

S₂

Sulfur diatomic

¹Σ

D_∞h

637

S₂^-

sulfur diatomic anion

²Π

D_∞h

638

S₂⁺

sulfur diatomic cation

²Π

D_∞h

639

SeO

Selenium monoxide

³Σ

C_∞v

640

SeO

Selenium monoxide

¹?

C_∞v

641

SeO^-

selenium monoxide anion

²Π

C_∞v

642

SeO⁺

selenium monoxide cation

²Π

C_∞v

643

SeS

Selenium monosulfide

³Σ

C_∞v

644

SeS^-

selenium monosulfide anion

²Π

C_∞v

645

SeS⁺

selenium monosulfide cation

²Π

C_∞v

646

Se₂

Selenium diatomic

³Σ_g

D_∞h

647

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

648

Se₂^-

selenium diatomic anion

²Π

D_∞h

649

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

650

LiOH

lithium hydroxide

¹Σ

C_∞v

651

NaOH

sodium hydroxide

¹Σ

C_∞v

652

KOH

Potassium hydroxide

¹Σ

C_∞v

653

BeOH

beryllium monohydroxide

²A^'

C_s

654

BeOH

beryllium monohydroxide

²Σ

C_∞v

655

MgOH

magnesium hydroxide

²A^'

C_s

656

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

657

HBO

Boron hydride oxide

¹Σ

C_∞v

658

HBS

hydrogen boron sulfide

¹Σ

C_∞v

659

COH

Hydroxymethylidyne

660

HCO

Formyl radical

²A^'

C_s

661

HCO^-

formyl anion

¹A^'

C_s

662

HCO⁺

Formyl cation

¹Σ

C_∞v

663

HCS

Thioformyl radical

²A^'

C_s

664

HCS

Thioformyl radical

²Π

C_∞v

665

HCS^-

Thioformyl anion

¹A^'

C_s

666

HCS^-

Thioformyl anion

³A^"

C_s

667

HCS⁺

Thioformyl cation

¹Σ

C_∞v

668

HNO

Nitrosyl hydride

¹A^'

C_s

669

HNO^-

Nitrosyl hydride anion

²A^"

C_s

670

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

671

HNS

Sulfur imide

¹A^'

C_s

672

HNS^-

Sulfur imide anion

²A

C_s

673

HO₂

Hydroperoxy radical

²A^"

C_s

674

HO₂

Hydroperoxy radical

²Π

C_∞v

675

HO₂^-

Hydroperoxy anion

¹A^'

C_s

676

HO₂⁺

Hydroperoxy cation

³A^"

C_s

677

HO₂⁺

Hydroperoxy cation

³Σ

C_∞v

678

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

679

HSO⁺

Sulfur Monoxide, S-protonated

680

SOH

Sulfur Hydroxide

681

SOH⁺

Sulfur Monoxide, protonated

682

HS₂

Thiosulfeno radical

²A^"

C_s

683

H₂CO

Formaldehyde

¹A₁

C_2v

684

H₂CO^-

formaldehyde anion

²A^'

C_s

685

H₂CO^-

formaldehyde anion

686

H₂CO⁺

formaldehyde cation

²B₂

C_2v

687

HOCH

hydroxycarbene

¹A^'

CS trans

688

HOCH

hydroxycarbene

¹A^'

CS cis

689

H₂CS

Thioformaldehyde

¹A₁

C_2v

690

H₂CS^-

thioformaldehyde anion

691

H₂CS^-

thioformaldehyde anion

692

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

693

H₂CSe

Selenoformaldehyde

694

H₂O₂

Hydrogen peroxide

¹A

C₂

695

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

696

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

697

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

698

H₂OO

water oxide

699

HOSH

hydrogen thioperoxide

700

H₂S₂

Disulfane

¹A

C₂

701

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

702

H₂Se₂

hydrogen diselenide

703

CH₂OH

Hydroxymethyl radical

²A

C₁

704

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

705

CH₃O

Methoxy radical

²A^'

C₁

706

CH₃O^-

methoxy anion

¹A₁

C_3v

707

CH₃S

thiomethoxy

²A^'

C_3v

708

NH₂OH

hydroxylamine

¹A^'

C_s

709

NH₂OH⁺

Hydroxylamine cation

710

NH₃O

Ammonia Oxide

¹A₁

C_3v

711

H₂POH

Phosphinous acid

¹A₁^'

CS trans

712

H₂POH

Phosphinous acid

¹A₁^'

CS cis

713

H₃PO

Phosphine oxide

¹A₁

C_3v

714

NH₂SH

Thiohydroxylamine

715

NH₂SH

Thiohydroxylamine

716

NH₃S

sulfidoazane

717

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

718

CH₃OH

Methyl alcohol

¹A^'

C_s

719

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

720

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

721

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

722

CH₃OH⁺

Methyl alcohol cation

²A

C₁

723

CH₃SH

Methanethiol

¹A^'

C_s

724

SiH₃OH

silanol

725

CH₃SeH

Methane selenol

¹A^'

C_s

726

NH₂OH₂⁺

protonated hydroxylamine

727

NH₃OH⁺

N-protonated hydroxylamine

728

H₂OH₂O

water dimer

¹A^'

C_s

729

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

730

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

731

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

732

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

733

LiF

lithium fluoride

¹Σ

C_∞v

734

LiCl

lithium chloride

¹Σ

C_∞v

735

LiCl^-

lithium chloride anion

²Σ

C_∞v

736

LiCl⁺

lithium chloride cation

²Π

C_∞v

737

NaF

sodium fluoride

¹Σ

C_∞v

738

NaF^-

sodium fluoride anion

²Σ

C_∞v

739

NaF⁺

sodium fluoride cation

²Σ

C_∞v

740

Potassium Fluoride

¹Σ

C_∞v

741

NaCl

Sodium Chloride

¹Σ

C_∞v

742

NaCl^-

sodium chloride anion

²Σ

C_∞v

743

NaCl⁺

sodium chloride cation

²Π

C_∞v

744

KCl

Potassium Chloride

¹Σ

C_∞v

745

CuF

Copper monofluoride

¹Σ

C_∞v

746

LiBr

Lithium Bromide

¹Σ

C_∞v

747

LiBr^-

lithium bromide anion

²Σ

C_∞v

748

LiBr⁺

lithium bromide cation

²Π

C_∞v

749

CuCl

Copper monochloride

¹Σ

C_∞v

750

NaBr

Sodium Bromide

¹Σ

C_∞v

751

NaBr^-

sodium bromide anion

²Σ

C_∞v

752

NaBr⁺

sodium bromide cation

²Π

C_∞v

753

KBr

Potassium Bromide

¹Σ

C_∞v

754

LiF^-

lithium fluoride anion

²Σ

C_∞v

755

LiF⁺

lithium fluoride cation

²Π

C_∞v

756

BeF

Beryllium monofluoride

²Σ

C_∞v

757

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

758

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

759

BeCl

beryllium monochloride

²Σ

C_∞v

760

MgF

Magnesium monofluoride

²Σ

C_∞v

761

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

762

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

763

CaF

Calcium monofluoride

²Σ

C_∞v

764

MgCl

magnesium monochloride

²Σ

C_∞v

765

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

766

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

767

CaCl

calcium monochloride

²Σ

C_∞v

768

ZnF

Zinc monofluoride

²Σ

C_∞v

769

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

770

ZnCl

Zinc monochloride

²Σ

C_∞v

771

CaBr

Calcium monobromide

772

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

773

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

774

Boron monofluoride

¹Σ

C_∞v

775

BF^-

Boron monofluoride anion

²Π

C_∞v

776

BF⁺

Boron monofluoride cation

²Σ

C_∞v

777

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

778

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

779

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

780

BCl

boron monochloride

¹Σ

C_∞v

781

BCl^-

boron monochloride anion

²Π

C_∞v

782

BCl⁺

boron monochloride cation

²Σ

C_∞v

783

AlCl

Aluminum monochloride

¹Σ

C_∞v

784

AlCl^-

aluminum monochloride anion

²Π

C_∞v

785

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

786

ScF

Scandium monofluoride

¹Σ

C_∞v

787

ScF

Scandium monofluoride

³Δ

C_∞v

788

BBr

Boron monobromide

¹Σ

C_∞v

789

GaF

Gallium monofluoride

¹Σ

C_∞v

790

AlBr

Aluminum monobromide

791

GaCl

Gallium monochloride

¹Σ_G

C_∞v

792

GaBr

Gallium monobromide

793

Fluoromethylidyne

²Π

C_∞v

794

CF^-

carbon monofluoride anion

³Σ

C_∞v

795

CF^-

carbon monofluoride anion

¹Σ

C_∞v

796

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

797

CCl

carbon monochloride

²Π

C_∞v

798

CCl^-

carbon monochloride anion

³Σ

C_∞v

799

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

800

SiF

silicon monofluoride

²Π

C_∞v

801

SiF^-

silicon monofluoride anion

³Σ

C_∞v

802

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

803

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

804

SiCl

Clorosilylidyne

²Π

C_∞v

805

SiCl^-

silicon monochloride anion

³Σ

C_∞v

806

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

807

CBr

Carbon monobromide

²Π

C_∞v

808

GeF

Germanium monofluoride

²Π

C_∞v

809

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

810

GeCl

Germanium monochloride

²Π

C_∞v

811

GeCl⁺

Germanium monochloride cation

812

SiBr

Silicon monobromide

²Π

C_∞v

813

SiBr⁺

Silicon monobromide cation

814

nitrogen fluoride

³Σ

C_∞v

815

nitrogen fluoride

¹Σ

C_∞v

816

NF^-

nitrogen monofluorine anion

²Π

C_∞v

817

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

818

NCl

nitrogen monochloride

³Σ

C_∞v

819

NCl

nitrogen monochloride

¹Σ

C_∞v

820

NCl^-

nitrogen monochloride anion

²Π

C_∞v

821

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

822

phosphorus monofluoride

³Σ

C_∞v

823

phosphorus monofluoride

¹Δ

C_∞v

824

phosphorus monofluoride

¹Σ

C_∞v

825

PF^-

phosphorus monofluoride anion

²Π

C_∞v

826

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

827

PCl

phosphorus chloride

³Σ

C_∞v

828

PCl

phosphorus chloride

¹Σ

C_∞v

829

PCl^-

phosphorus monochloride anion

²Π

C_∞v

830

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

831

AsF

Arsenic monofluoride

³Σ

C_∞v

832

AsF

Arsenic monofluoride

¹Δ

C_∞v

833

AsF

Arsenic monofluoride

¹Σ

C_∞v

834

NBr

nitrogen monobromide

³Σ^-

C_∞v

835

AsCl

Arsenic monochloride

³Σ

C_∞v

836

PBr

Phosphorus monobromide

837

Oxygen monofluoride

²Π

C_∞v

838

FO^-

flourine oxide anion

¹Σ

C_∞v

839

FO⁺

fluorine monoxide cation

³Σ

C_∞v

840

ClO

Monochlorine monoxide

²Π

C_∞v

841

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

842

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

843

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

844

Monosulfur monofluoride

²Π

C_∞v

845

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

846

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

847

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

848

SCl

sulfur monochloride

²Π

C_∞v

849

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

850

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

851

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

852

BrO

Bromine monoxide

²Π

C_∞v

853

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

854

BrO⁺

Bromine monoxide cation

855

SeF

Selenium monofluoride

²Π

C_∞v

856

SBr

Sulfur monobromide radical

857

SBr⁺

Sulfur monobromide cation

858

SeCl

Selenium monochloride

²Π

C_∞v

859

SeBr

Selenium monobromide

860

BrCl

Bromine monochloride

¹Σ

C_∞v

861

F₂

Fluorine diatomic

¹Σ_g

D_∞h

862

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

863

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

864

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

865

ClF^-

clorine monofluoride anion

²Σ

C_∞v

866

ClF⁺

clorine monofluoride cation

²Π

C_∞v

867

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

868

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

869

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

870

BrF

Bromine monofluoride

¹Σ

C_∞v

871

BrF^-

bromine fluoride anion

²Σ

C_∞v

872

BrF⁺

bromine fluoride cation

²Π

C_∞v

873

BrCl^-

bromine chloride anion

²Σ

C_∞v

874

BrCl⁺

bromine chloride cation

²Π

C_∞v

875

Br₂

Bromine diatomic

¹Σ_g

D_∞h

876

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

877

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

878

HCF

Fluoromethylene

¹A^'

C_s

879

HCF

Fluoromethylene

³A^"

C_s

880

HCCl

Chloromethylene

¹A^'

C_s

881

HCCl

Chloromethylene

³A^"

C_s

882

HCCl

Chloromethylene

³Σ

C_∞v

883

HSiF

fluorosilylene

884

HSiCl

Chlorosilylene

885

HSiBr

monobromosilylene

886

CHBr

bromomethylene

¹A^'

C_s

887

CHBr

bromomethylene

³A^"

C_s

888

HOF

Hypofluorous acid

¹A^'

C_s

889

DOCl

Hypochlorous acid-d

¹A^'

C_s

890

HOCl

hypochlorous acid

¹A^'

C_s

891

HOCl⁺

hypochlorous acid cation

892

HOBr

Hypobromous acid

¹A^'

C_s

893

HOBr⁺

Hypobromous acid cation

²A^"

C_s

894

F₂H⁺

Fluorine, protonated

¹A^'

C_s

895

FHF

Hydrogen difluoride

²Π

D_∞h

896

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

897

ClFH⁺

Chlorine fluoride, F-protonated

898

FClH⁺

Chlorine fluoride, Cl-protonated

899

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

900

CH₂Br

bromomethyl radical

²A^'

C_s

901

CH₂Br

bromomethyl radical

902

CH₂F

fluoromethyl radical

²A

C_s

903

CH₂F⁺

fluoromethyl cation

904

CH₂Cl⁺

chloromethyl cation

905

CH₂Cl

chloromethyl radical

²A^'

C_s

906

CH₂Cl

chloromethyl radical

²B₁

C_2v

907

NH₂F

monofluoroamine

¹A^'

C_s

908

NH₂Cl

chloramine

¹A^'

C_s

909

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

910

CH₃F⁺

methyl fluoride cation

911

CD₃F

methylfluoride-d3

¹A₁

C_3v

912

CH₃F

Methyl fluoride

¹A₁

C_3v

913

CD₃Cl

methyl chloride d3

¹A₁

C_3v

914

CH₃Cl

Methyl chloride

¹A₁

C_3v

915

CH₃Cl⁺

Methyl chloride cation

916

SiH₃F

monofluorosilane

¹A₁

C_3v

917

SiH₃Cl

chlorosilane

¹A₁

C₁

918

CH₃Br

methyl bromide

¹A₁

C_3v

919

GeH₃F

monofluorogermane

920

GeH₃Cl

monochlorogermane

921

SiH₃Br

bromosilane

¹A₁

C_3v

922

NH₃Cl⁺

protonated monochloroammonia

923

CH₃ClH⁺

methyl chloride, protonated

924

NH₄Cl

Ammonium chloride

925

LiNe⁺

Lithium Neon cation

926

Ne₂

Neon diatomic

¹Σ_g

D_∞h

927

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

928

Ar₂

Argon diatomic

¹S_g

D_∞h

929

Li₃

Lithium trimer

²B₂

C_2v

930

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

931

C₃

carbon trimer

¹Σ_g

D_∞h

932

C₃

carbon trimer

¹A₁

C_2v

933

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

934

C₃⁺

carbon trimer cation

²B₂

C_2v

935

SiC₂

Silicon dicarbide

936

C₃H₃

Propargyl radical

²B₁

C_s

937

C₃H₃^-

Propargyl anion

¹A^'

C_s

938

C₃H₃^-

Propargyl anion

¹A₁

C_2v

939

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

940

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

941

C₃H₄

cyclopropene

¹A₁

C_2v

942

CH₂CCH₂

allene

¹A₁

D_2d

943

CH₃CCH

propyne

¹A^'

C_3v

944

C₃H₅

Allyl radical

²A₂

C_2v

945

C₃H₅

Allyl radical

²A^"

C_s

946

C₃H₅⁺

Allyl cation

¹A₁

C_2v

947

CH₃CHCH

1-propenyl radical

²A^'

C_s

948

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

949

Zn(CH₃)₂

dimethyl zinc

¹A_1G

D_3d

950

Zn(CH₃)₂

dimethyl zinc

¹A₁

C_2v

951

C₃H₆

Cyclopropane

¹A₁^'

D_3h

952

CH₂CHCH₃

Propene

¹A^'

C_s

953

C₃H₇

n-Propyl radical

²A^"

C₁

954

C₃H₇⁺

cyclopropane, protonated

955

CH₃CHCH₃

Isopropyl radical

²A

C₂

956

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

957

C₃H₈

Propane

¹A₁

C_2v

958

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

959

Si₃H₈

trisilane

960

LiCN

lithium cyanide

¹Σ

C*V LiCN

961

LiCN

lithium cyanide

¹A^'

C_s

962

LiCN

lithium cyanide

¹Σ

C*V LiNC

963

NaCN

Sodium Cyanide

¹Σ

C_∞v

964

NaCN

Sodium Cyanide

¹A

C_s

965

NaCN

Sodium Cyanide

¹Σ

C_∞v

966

KCN

Potassium cyanide

¹Σ

C_∞v

967

KCN

Potassium cyanide

¹Σ

C_∞v

968

KCN

Potassium cyanide

¹A^'

C_s

969

CuCN

Copper cyanide

¹Σ

C_∞v

970

CuCN

Copper cyanide

³Π

C_s

971

ZnCN

Zinc monocyanide

²Σ

C_∞v

972

ZnNC

Zinc isocyanide

²Σ

C_∞v

973

AlCN

Aluminum monocyanide

974

AlNC

Aluminum isocyanide

975

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

976

CNN

Diazocarbene

977

NCN

Cyanoimidogen

³Σ_g

D_∞h

978

NCN

Cyanoimidogen

¹Σ_g

D_∞h

979

N₃

azide radical

²Π_g

D_∞h

980

N₃^-

azide anion

¹Σ_G

D_∞h

981

N₃⁺

azide cation

³Σ

C_∞v

982

HCCN

cyanomethylene

³A^"

C_s

983

HCCN

cyanomethylene

³Σ

C_∞v

984

HN₃

hydrogen azide

¹A^'

C_s

985

HN₃⁺

Hydrazoic acid cation

986

HNCNH

diiminomethane

¹A

C₂

987

CH₂N₂

diazirine

¹A₁

C_2v

988

CH₂NN

diazomethane

¹A₁

C_2v

989

NH₂CN

cyanamide

¹A^'

C_s

990

NH₂CN

cyanamide

¹A₁

C_2v

991

HNNNH⁺

1,2-Triazadienium

992

NH₂NN⁺

hydrazoic acid, protonated

993

CH₃CN

Acetonitrile

¹A₁

C_3v

994

CH₃CN^-

acetonitrile anion

²E

C_3v

995

CH₃CN^-

acetonitrile anion

²A^'

C_s

996

CH₃CN⁺

Acetonitrile cation

²E

C_3v

997

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

998

CH₃NC

methyl isocyanide

¹A₁

C_3v

999

CHNCH₂

2H-Azirine

1000

CHNHCH

1H-Azirine

1001

H₂CCNH

Ethenimine

1002

H₂CNCH

methyleneaminomethylene

1003

HCCNH₂

Ethynamine

1004

HCNCH₂⁺

2H-Azirine cation

1005

NH₂CNH⁺

cyanamide, cn protonated

1006

NH₃CN⁺

cyanamide, amine protonated

1007

CH₂CHNH

vinylazine

²A^"

CS cis

1008

CH₂CHNH

vinylazine

²A^"

CS trans

1009

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1010

NHCHNH₂

aminomethanimine

¹A

C₁

1011

C₂H₅N

Aziridine

¹A^'

C₁

1012

CH₂CHNH₂

aminoethene

¹A

C₁

1013

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1014

CH₃CHNH

ethanimine

¹A^'

CS NH up

1015

CH₃CHNH

ethanimine

¹A^'

CS NH down

1016

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1017

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1018

NH₂CH₂NH₂

diaminomethane

¹A

C₂

1019

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1020

CH₃CH₂NH₂

Ethylamine

1021

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1022

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1023

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1024

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1025

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1026

Li₂S

dilithium sulfide

¹A₁

C_2v

1027

Na₂O

disodium monoxide

¹Σ_g

Linear

1028

Na₂O

disodium monoxide

¹A₁

C_2v

1029

Na₂S

Sodium sulfide

1030

Na₂S

Sodium sulfide

1031

LiO₂

Lithium dioxide

1032

NaO₂

Sodium superoxide

1033

CCO

Dicarbon monoxide

³Σ

C_∞v

1034

CCO

Dicarbon monoxide

¹Π

C_∞v

1035

CNO^-

fulminate

¹Σ

C_∞v

1036

NCO

isocyanato radical

²Π

C_∞v

1037

NCO^-

cyanate

¹Σ

C_∞v

1038

SCN

thiocyanato radical

²Π

C_∞v

1039

SCN^-

thiocyanide anion

¹Σ

C_∞v

1040

BO₂

Boron dioxide

²A^'

D_∞h

1041

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1042

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1043

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

1044

N₂O

Nitrous oxide

¹Σ

C_∞v

1045

N₂O^-

Nitrous oxide anion

²A^'

C_s

1046

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1047

NNS

Nitrogen sulfide

¹Σ

C_∞v

1048

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1049

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1050

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1051

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

1052

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1053

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1054

OCS

Carbonyl sulfide

¹Σ

C_∞v

1055

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1056

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1057

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1058

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1059

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1060

TiO₂

Titanium dioxide

¹A₁

C_2v

1061

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1062

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1063

OCSe

Carbonyl selenide

¹Σ

C_∞v

1064

SCSe

Carbon sulfide selenide

1065

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1066

CSe₂

Carbon diselenide

¹A₁

D_∞h

1067

NO₂

Nitrogen dioxide

²A₁

C_2v

1068

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1069

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1070

NSO

sulfinyl amidogen

1071

PO₂

Phosphorus dioxide

²A₁

C_2v

1072

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1073

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1074

SNO

Nitrogen oxide sulfide

1075

AsO₂

Aresenic dioxide

²A₁

C_2v

1076

O₃

Ozone

¹A₁

C_s

1077

O₃^-

Ozone anion

²B₁

C_2v

1078

O₃^-

Ozone anion

C_s

1079

O₃⁺

Ozone cation

²A₁

C_2v

1080

SO₂

Sulfur dioxide

¹A₁

C_2v

1081

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1082

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1083

SSO

Disulfur monoxide

¹A^'

C_s

1084

S₃

Sulfur trimer

¹A₁

C_2v

1085

S₃

Sulfur trimer

1086

S₃^-

Sulfur trimer anion

²B₁

C_2v

1087

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1088

SeO₂

Selenium dioxide

¹A₁

C_2v

1089

HCCO

ketenyl radical

²Π

C_∞v

1090

HCCO

ketenyl radical

²A^"

C_s

1091

HCNO

fulminic acid

¹Σ

C_∞v

1092

HCNO

fulminic acid

¹A^'

C_s

1093

HNCO

Isocyanic acid

¹A^'

C_s

1094

HOCN

cyanic acid

¹A^'

C_s

1095

HNCS

Isothiocyanic acid

1096

HNCS

Isothiocyanic acid

1097

HSCN

thiocyanic acid

¹A^'

C_s

1098

HCO₂^-

formate anion

¹A₁

C_2v

1099

HCOO

formate neutral radical

²A^'

C_s

1100

HOCO

Hydrocarboxyl radical

¹A^'

cis

1101

HOCO

Hydrocarboxyl radical

¹A^'

trans

1102

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1103

HNO₂

Nitrous acid

¹A^'

C_s

1104

HNO₂⁺

nitrous acid cation

²A^'

C_s

1105

O₃H⁺

protonated ozone

¹A^'

C_s

1106

O₃H⁺

protonated ozone

1107

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1108

C₂H₂O

Oxirene

¹A₁

C_2v

1109

CH₂CO

Ketene

¹A₁

C_2v

1110

CH₂CO⁺

Ketene cation

²B₁

C_2v

1111

HCCOH

ethynol

¹A^'

C_s

1112

CH₂CS

Thioketene

1113

Be(OH)₂

Beryllium hydroxide

1114

Be(OH)₂

Beryllium hydroxide

1115

Be(OH)₂

Beryllium hydroxide

1116

Mg(OH)₂

Magnesium dihydroxide

¹A_g

C_2h

1117

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1118

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1119

NH₂NO

Nitrosamide

¹A

C₁

1120

CH₂O₂

Dioxirane

¹A₁

C_2v

1121

H₂COO

Dioxymethyl radical

²A^'

C_s

1122

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1123

HCOOH

Formic acid

¹A^'

C_s

1124

HCOOH

Formic acid

1125

H₂O₃

Hydrogen trioxide

¹A

C₂

1126

HSSSH

trisulfane

¹A

C₂

1127

HSSSH

trisulfane

¹A^'

C_s

1128

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1129

BH₃CO

Borane carbonyl

¹A₁

C_3v

1130

CH₂CHO

Vinyloxy radical

²A^"

C_s

1131

CH₂COH⁺

ketene, protonated

1132

CH₃CO

Acetyl radical

²A^'

C_s

1133

CH₃CO^-

Acetyl anion

¹A^'

C_s

1134

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1135

CHONH₂

formamide

¹A^'

Planar

1136

CHONH₂

formamide

¹A

Non-Planar

1137

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1138

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1139

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1140

CHSNH₂

thioformamide

1141

NHCHSH

Methanimidothioic acid

1142

CH₂OOH

CH2OOH radical

²A

C₁

1143

CH₃OO

methylperoxy radical

²A^"

C_s

1144

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1145

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1146

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1147

CH₃OO⁺

methylperoxy cation

¹A^'

CS eclipsed

1148

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1149

C₂H₄O⁺

ethylene oxide cation

1150

CH₂CHOH

ethenol

¹A^'

C_s

1151

CH₃CHO

Acetaldehyde

¹A^'

C_s

1152

CH₃CHO⁺

acetaldehyde cation

1153

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1154

C₂H₄S

Thiirane

¹A₁

C_2v

1155

CH₂CHSH

Ethenethiol

1156

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1157

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1158

NH₂CHOH⁺

Formamide, O-protonated

1159

CH₂(OH)₂

methanediol

¹A

C₂

1160

CH₃OOH

Methyl peroxide

¹A

C₁

1161

CH₃SSH

Hydrogen methyl disulfide

1162

HSCH₂SH

Methanedithiol

1163

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1164

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1165

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1166

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1167

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1168

CH₃OCH₂

methoxymethyl radical

²A

C₁

1169

NH₂CH₂OH

aminomethanol

1170

CH₃CH₂OH

Ethanol

¹A^'

C_s

1171

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1172

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1173

CH₃CH₂SH

ethanethiol

¹A

C₁

1174

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1175

CH₃SCH₃⁺

dimethyl sulfide cation

1176

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1177

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1178

H₂OCH₃OH

water methanol dimer

¹A

C₁

1179

CuF₂

Copper difluoride

²Π_g

D_∞h

1180

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1181

ZnF₂

Zinc difluoride

¹A₁

C_2v

1182

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1183

FCN

Cyanogen fluoride

¹Σ

C_∞v

1184

ClCN

chlorocyanogen

¹Σ

C_∞v

1185

BrCN

Cyanogen bromide

¹Σ

C_∞v

1186

FBO

Boron monofluoride monoxide

1187

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1188

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1189

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1190

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1191

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1192

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1193

ZnCl₂

Zinc dichloride

¹A₁

C_2v

1194

BeBr₂

Beryllium bromide

1195

CaBr₂

Calcium dibromide

1196

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1197

FCO

Carbonyl fluoride

²A^'

C_s

1198

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1199

ClCO

carbonyl monochloride

²A^'

C_s

1200

ClCO

carbonyl monochloride

²Σ

C_∞v

1201

BF₂

Boron difluoride radical

²A₁

C_2v

1202

FNO

Nitrosyl fluoride

¹A^'

C_s

1203

ClNO

Nitrosyl chloride

¹A^'

C_s

1204

FNS

Thionitrosyl fluoride

¹A^'

C_s

1205

FSN

Thiazyl fluoride

¹A^'

C_s

1206

OPCl

Phosphorus oxychloride

1207

BrNO

Nitrosyl bromide

¹A^'

C_s

1208

CF₂

Difluoromethylene

¹A₁

D_∞h

1209

CF₂

Difluoromethylene

³B₁

C_2v

1210

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1211

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1212

CFCl

chlorofluoromethylene

¹A^'

C_s

1213

SiF₂

Silicon difluoride

¹A₁

C_2v

1214

SiF₂

Silicon difluoride

³B₁

C_2v

1215

CCl₂

dichloromethylene

¹A₁

C_2v

1216

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1217

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1218

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1219

GeF₂

Germanium difluoride

¹A₁

C_2v

1220

GeCl₂

Germanium dichloride

¹A₁

C_2v

1221

CBr₂

dibromomethylene

¹A₁

C_2v

1222

CBr₂

dibromomethylene

³B₁

C_2v

1223

FOO

Dioxygen monofluoride radical

²A^"

C_s

1224

FOO⁺

Fluorine dioxide cation

1225

ClOO

chloroperoxy radical

²A^"

C_s

1226

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1227

OClO

Chlorine dioxide

²B₁

D_∞h

1228

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1229

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1230

ClSO

Sulfur chloride oxide

²A^"

C_s

1231

ClS₂

Sulfur chloride

²A^"

C_s

1232

BrOO

Bromine dioxide

1233

OBrO

Bromine dioxide radical

²B₁

C_2v

1234

NF₂

Difluoroamino radical

²B₁

C_2v

1235

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1236

PF₂

Phosphorus difluoride

1237

PF₂⁺

Phosphorus difluoride cation

1238

FClO

chlorosyl fluoride

¹A^'

C_s

1239

F₂O

Difluorine monoxide

¹A₁

C_2v

1240

ClOF

Chlorine hypofluorite

¹A^'

C_s

1241

SF₂

sulfur difluoride

¹A₁

C_2v

1242

SF₂^-

sulfur difluoride anion

²A^'

C_s

1243

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1244

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1245

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1246

SCl₂

Sulfur dichloride

¹A₁

C_2v

1247

SeF₂

Selenium difluoride

1248

BrOCl

Bromine hypochlorite

¹A^'

C_s

1249

SeCl₂

Selenium Dichloride

1250

SBr₂

Sulfur dibromide

1251

SeBr₂

Selenium dibromide

1252

BrOBr

Bromine oxide

¹A₁

C_2v

1253

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1254

F₃^-

trifluoride anion

¹Σ

C_∞v

1255

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1256

Br₃^-

tribromide anion

1257

SFCl

Sulfur chloride fluoride

1258

HCCF

Fluoroacetylene

¹Σ

C_∞v

1259

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1260

HCCCl

Chloroacetylene

¹Σ

C_∞v

1261

HCCBr

bromoacetylene

¹Σ

C_∞v

1262

HFCO

formyl fluoride

¹A^'

C_s

1263

COHCl

Formyl chloride

¹A^'

C_s

1264

COHBr

Formyl bromide

¹A^'

C_s

1265

BHF₂

Difluoroborane

¹A₁

C_2v

1266

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1267

CHF₂

difluoromethyl radical

²A

C_s

1268

CHF₂⁺

difluoromethyl cation

1269

CHFCl

Chlorofluoromethyl radical

1270

CHFCl⁺

Chlorofluoromethyl cation

1271

CHCl₂⁺

dichloromethyl cation

1272

CHBr₂

dibromomethyl radical

1273

HOClO

Chlorous acid

¹A

C₁

1274

HOClO

Chlorous acid

¹A^'

C_s

1275

NHF₂

difluoramine

1276

NHCl₂

dichloroamine

1277

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1278

CH₂FCl

fluorochloromethane

¹A^'

C_s

1279

SiH₂F₂

difluorosilane

1280

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1281

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1282

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1283

CH₂Br₂

dibromomethane

¹A₁

C_2v

1284

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1285

CH₃MgBr

Methyl Magnesium Bromide

1286

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1287

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1288

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1289

C₂H₃Br

vinyl bromide

¹A^'

C_s

1290

CH₂FOH

fluoromethanol

1291

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1292

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1293

CHClCH₃

1-chloroethyl radical

²A

C₁

1294

C₂H₅F

fluoroethane

¹A^'

C_s

1295

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1296

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1297

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1298

C₄

Carbon tetramer

³Σ_g

D_∞h

1299

C₄

Carbon tetramer

1300

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1301

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1302

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1303

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1304

C₄H₄

cyclobutadiene

¹A_g

D_2h

1305

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1306

C₄H₄

Tetrahedrane

1307

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1308

C₄H₆

1-Methylcyclopropene

¹A

C₁

1309

C₄H₆

Cyclobutene

¹A₁

C_2v

1310

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1311

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1312

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1313

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1314

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1315

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1316

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1317

C₄H₈

methylcyclopropane

¹A^'

C_s

1318

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1319

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1320

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1321

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1322

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1323

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1324

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1325

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1326

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1327

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1328

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1329

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1330

Li₃N

trilithium nitride

¹A^'

D_3h

1331

Li₃N

trilithium nitride

¹A₁

C_3v

1332

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1333

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1334

P₄

Phosphorus tetramer

¹A₁

T_d

1335

As₄

Arsenic tetramer

¹A₁

T_d

1336

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1337

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1338

H₂CNCN

cyanamide, methylene

1339

HNCCNH

Ethenediimine

1340

C₃H₃N

acrylonitrile

¹A^'

C_s

1341

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1342

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1343

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1344

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1345

CH₅N₃

Guanidine

¹A

C₁

1346

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1347

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1348

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A

C₂

1349

H₂NCHCHNH₂

diaminoethylene

1350

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1351

CH₆N₃⁺

guanidinium

¹A₁

D₃

1352

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1353

CH₇N₃

triaminomethane

1354

C₄H₈

cyclobutane

¹A₁

D_2d

1355

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1356

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1357

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1358

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1359

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1360

N(SiH₃)₃

trisilylamine

1361

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1362

(CH₃)₃NH⁺

protonated trimethyl amine

1363

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1364

K₂O₂

dipotassium dioxide

1365

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1366

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1367

ONNO

NO dimer

¹A_g

trans C2H

1368

ONNO

NO dimer

¹A₁

cis C2V

1369

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1370

CO₃

Carbon trioxide

¹A₁

C_2v

1371

CO₃^--

carbonate

¹A₁^'

D_3h

1372

CS₃^--

Carbonotrithioate

1373

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1374

NO₃

Nitrogen trioxide

²B₂

one short, two long

1375

NO₃

Nitrogen trioxide

²B₂

one long, two short

1376

NO₃^-

nitrate anion

¹A₁^'

D_3h

1377

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1378

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1379

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1380

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1381

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1382

SO₃^--

Sulfate dianion

1383

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1384

SeO₃

selenium trioxide

¹A₁^'

D_3h

1385

SeO₃

selenium trioxide

¹A₁

C_2v

1386

S₄

Sulfur tetramer

1387

S₄

Sulfur tetramer

1388

S₄

Sulfur tetramer

1389

HCO₃^-

bicarbonate anion

¹A^'

C_s

1390

HNO₃

Nitric acid

¹A^'

C_s

1391

HSO₃

Hydroxysulfonyl radical

²A

C₁

1392

C₃H₂O

Propadienal

1393

C₃H₂O

Propadienal

1394

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1395

C₂H₂O₂⁺

Ethanedial cation

²A_G

C_2h

1396

H₂CO₃

Carbonic acid

¹A₁

C_2v

1397

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1398

H₂SO₃

Sulfurous acid

¹A^'

C_s

1399

H₂SO₃

Sulfurous acid

¹A^'

C_s

1400

C₂H₃NO

Nitrosoethylene

1401

CH₃NCO

methylisocyante

1402

HOCH₂CN

cyanomethanol

1403

CH₃COO^-

acetate anion

¹A^'

eclipsed

1404

CH₃COO^-

acetate anion

offset. at

1405

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1406

CH₃ONO

Methyl nitrite

¹A^'

C₁

1407

NH₂COOH

Carbamic acid

¹A^'

C_s

1408

NH₂COOH

Carbamic acid

¹A

C₁

1409

H₃BO₃

Boric acid

¹A^'

C_3h

1410

H₃AlO₃

Aluminum hydroxide

1411

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1412

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1413

C₃H₄O

allenol

¹A^'

C_s

1414

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1415

C₃H₄O

Methylketene

¹A^'

C_s

1416

CH₂CHCHO

Acrolein

¹A^'

C_s

1417

CH₂CHCHO

Acrolein

1418

NH₂CONH₂

Urea

¹A

C₂

1419

NH₂CONH₂

Urea

¹A^'

C_s

1420

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1421

NH₂CSNH₂

Thiourea

¹A

C₂

1422

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1423

C₂H₄O₂

1,3-dioxetane

C_2v

1424

CH₃COOH

Acetic acid

¹A^'

C_s

1425

CH₃OCHO

methyl formate

¹A^'

C_s

1426

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1427

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1428

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1429

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1430

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1431

CH₂C(OH)NH₂

1-amino vinyl alchohol

1432

CH₃C(OH)=NH

Ethaninidic acid

1433

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1434

CH₃CONH₂

Acetamide

¹A^'

C₁

1435

CH₃CSNH₂

Ethanethioamide

1436

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1437

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1438

C₃H₅OH

Cyclopropanol

¹A

C₁

1439

C₃H₆O

2-Propen-1-ol

¹A

C₁

1440

C₃H₆O

2-Propen-1-ol

¹A^'

C_s

1441

C₃H₆O

Acetone enol

¹A^'

C_s

1442

C₃H₆O

Oxetane

¹A₁

C_2v

1443

C₃H₆O

Propylene oxide

¹A

C₁

1444

CH₃CH₂CHO

Propanal

¹A^'

C_s

1445

CH₃COCH₃

Acetone

¹A₁

C_2v

1446

CH₃COCH₃

Acetone

¹A

C₂

1447

CH₃COCH₃

Acetone

³A^"

C_s

1448

CH₃COCH₃^-

acetone anion

²A^'

C_s

1449

C₃H₆S

Thietane

¹A^'

C_s

1450

C₃H₆S

Thiirane, methyl-

¹A

C₁

1451

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1452

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1453

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1454

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1455

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1456

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1457

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1458

HOCH₂CH₂NH₂

monoethanolamine

¹A^'

C_s

1459

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH out

1460

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1461

C₃H₇OH

1-Propanol

¹A^'

C_s

1462

C₃H₇OH

1-Propanol

1463

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1464

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1465

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1466

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1467

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1468

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1469

Li₂F₂

Lithium fluoride dimer

1470

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1471

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1472

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1473

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1474

FNO₂

Nitryl fluoride

¹A₁

C_2v

1475

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1476

ClNO₂

Nitryl chloride

¹A₁

C_2v

1477

BrONO

Bromine nitrite

¹A^'

CS trans

1478

BrONO

Bromine nitrite

¹A^'

CS cis

1479

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1480

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1481

CF₂O

Carbonic difluoride

¹A₁

C_2v

1482

CF₂O⁺

Carbonic difluoride cation

1483

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1484

CCl₂O

Phosgene

¹A₁

C_2v

1485

Cl₂CS

Thiophosgene

¹A₁

C_2v

1486

COBr₂

Carbonic dibromide

¹A₁

C_2v

1487

BF₃

Borane, trifluoro-

¹A^'

D_3h

1488

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1489

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1490

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1491

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1492

BF₃⁺

boron trifluoride cation

1493

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1494

BClF₂

Chlorodifluoroborane

1495

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1496

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1497

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1498

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1499

BCl₃⁺

Boron Trichloride cation

1500

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1501

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1502

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1503

BBr₃

Boron tribromide

¹A₁^'

D_3h

1504

ClO₃^-

chlorate anion

¹A₁

C_3v

1505

CF₃

Trifluoromethyl radical

²A₁

C_3v

1506

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1507

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1508

CF₂Cl

difluorochloromethyl radical

1509

CFCl₂

dichlorofluoromethyl radical

1510

CCl₃

Trichloromethyl radical

²A₁

C₃

1511

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1512

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1513

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1514

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1515

CBr₃

tribromomethyl radical

1516

FOOF

Perfluoroperoxide

¹A

C₂

1517

ClO₂F

Chloryl fluoride

¹A^'

C_s

1518

F₂SO

Thionyl Fluoride

¹A^'

C_s

1519

ClOOCl

Dichlorine dioxide

¹A

C₂

1520

FSSF

Difluorodisulfane

¹A

C₂

1521

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1522

SOCl₂

thionyl chloride

¹A^'

C_s

1523

SSCl₂

Thiothionyl chloride

1524

SeOCl₂

selenium oxychloride

¹A^'

C_s

1525

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1526

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1527

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1528

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1529

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1530

NCl₃

nitrogen trichloride

¹A₁

C_3v

1531

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1532

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1533

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1534

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1535

ClSSCl

Disulfur dichloride

¹A

C₂

1536

SF₃

Sulfur trifluoride

²A^'

C_s

1537

SF₃

Sulfur trifluoride

²B₁

C_2v

1538

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1539

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1540

BrF₃

Bromine trifluoride

¹A₁

C_2v

1541

HClO₃

Chloric Acid

¹A^'

C_s

1542

HClO₃

Chloric Acid

¹A

C₁

1543

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1544

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1545

SiHF₃

trifluorosilane

1546

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1547

CDCl₃

trichloromethane-d

¹A₁

C_3v

1548

CHCl₃

Chloroform

¹A₁

C_3v

1549

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1550

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1551

CHFClBr

fluorochlorobromomethane

¹A

C₁

1552

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1553

CHBr₂F

dibromofluoromethane

1554

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1555

CHBr₃

bromoform

¹A₁

C_3v

1556

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1557

AsF₃H⁺

Arsenic trifluoride, protonated

1558

C₂H₂F₂

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

¹A_g

C_2h

1559

C₂H₂F₂

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

¹A₁

C_2v

1560

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1561

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1562

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1563

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1564

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1565

CHClCHCl

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

¹A_g

C_2h

1566

CHClCHCl

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

¹A₁

C_2v

1567

CHBrCHBr

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

1568

CHBrCHBr

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

1569

CH₃COF

Acetyl fluoride

¹A^'

NULL

1570

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1571

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1572

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1573

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1574

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1575

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1576

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1577

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1578

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1579

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1580

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1581

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1582

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1583

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1584

CH₂CHCH₂F

Allyl Fluoride

1585

CH₂CHCH₂F

Allyl Fluoride

1586

CH₃CHCHF

trans-1-Fluoro-1-propene

1587

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1588

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1589

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1590

CH₂FCH₂OH

2-fluoroethanol

1591

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1592

CH₂FCH₂CH₃

1-Fluoropropane

1593

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1594

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1595

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1596

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1597

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1598

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1599

B₅H₉

pentaborane9

1600

C₅H₄

pentatetraene

1601

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1602

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1603

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1604

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1605

C₅H₆

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

¹A^'

C_s

1606

C₅H₆

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

¹A^'

C_s

1607

C₅H₆

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

¹A^'

C_s

1608

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1609

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1610

C₅H₆

Propellane

¹A₁

D_3h

1611

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1612

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1613

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1614

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1615

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1616

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1617

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1618

C₅H₈

1,4-Pentadiene

¹A

C₂

1619

C₅H₈

1-pentyne

¹A^'

C_s

1620

C₅H₈

2,3-Pentadiene

¹A

C₁

1621

C₅H₈

Bicyclo[1.1.1]pentane

1622

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1623

C₅H₈

Cyclopentene

¹A^'

C_s

1624

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1625

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1626

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1627

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1628

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1629

C₅H₁₀

Cyclopentane

¹A

C₁

1630

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1631

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1632

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1633

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1634

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1635

C₅H₁₂

Pentane

¹A₁

C_2v

1636

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1637

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1638

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1639

C₃H₂N₂

Malononitrile

¹A₁

C_s

1640

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1641

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1642

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1643

C₄H₄N

pyrrolide radical

²A₂

C_2v

1644

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1645

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1646

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1647

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1648

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1649

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1650

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1651

C₄H₅N

2H-pyrrole

¹A^'

C_s

1652

C₄H₅N

3H-pyrrole

¹A^'

C_s

1653

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1654

C₄H₅N

Pyrrole

¹A₁

C_2v

1655

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1656

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1657

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1658

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1659

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1660

C₅H₈

Spiropentane

¹A₁

D_2d

1661

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1662

C₄H₉N

Pyrrolidine

¹A^'

C_s

1663

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1664

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1665

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1666

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1667

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1668

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1669

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1670

C₃O₂

Carbon suboxide

¹A₁

C_2v

1671

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1672

B₂O₃

diboron trioxide

1673

B₂O₃

diboron trioxide

1674

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1675

CaCO₃

Calcium Carbonate

¹A^'

C_s

1676

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1677

PO₄^---

phosphate

¹A₁

T_d

1678

SO₄^--

sulfate

¹A₁

T_d

1679

HOONO₂

peroxy nitric acid

¹A

C₁

1680

HSO₄^-

bisulfate anion

¹A^'

C_s

1681

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1682

CHOCOOH

oxo acetic acid

¹A^'

C_s

1683

CHOOCHO

diformyl ether

1684

H₂SO₄

Sulfuric acid

¹A

C₁

1685

H₂SeO₄

Selenic acid

¹A

C₂

1686

C₃H₃NO

Isoxazole

¹A^'

C_s

1687

C₃H₃NO

Oxazole

¹A^'

C_s

1688

C₃H₃NS

Thiazole

1689

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1690

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1691

H₃PO₄

Phosphoric Acid

¹A

C₃

1692

C₄H₄O

Furan

¹A₁

C₂

1693

C₄H₄O⁺

Furan cation

¹A₁

C₂

1694

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1695

C₄H₄S

Thiophene

¹A₁

C_2v

1696

C₄H₄Se

selenophene

1697

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1698

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1699

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1700

C₃H₄O₂

propanedial

¹A

C₁

1701

C₃H₄O₂

propenalol

¹A^'

C_s

1702

HOCHCCHOH

allenediol

¹A

C₂

1703

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1704

C₂H₄O₃

trioxolane124

¹A

C₂

1705

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1706

HOCH₂COOH

Hydroxyacetic acid

¹A

C₁

1707

CH₂CHCONH₂

Acrylamide

¹A

C_s

1708

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1709

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1710

H₂NCH₂COOH

Glycine

¹A^'

C_s

1711

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1712

C₄H₆O

cis-2-butenal

¹A

C_s

1713

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1714

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1715

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1716

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1717

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1718

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1719

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1720

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1721

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1722

CH₂CHSCHCH₂

Divinyl sulfide

1723

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1724

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1725

C₃H₆O₂

1,3-Dioxolane

¹A^'

C_s

1726

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1727

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1728

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1729

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1730

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1731

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1732

C₃H₇NO

dimethylformamide

¹A^'

C_s

1733

C₃H₇NO

dimethylformamide

¹A

C₁

1734

C₃H₇NO

Propanamide

¹A^'

C₁

1735

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1736

C₄H₈O

Cyclobutanol

¹A^'

C₁

1737

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1738

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1739

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1740

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1741

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1742

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1743

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1744

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1745

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1746

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1747

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1748

C₃H₈O₂

Propylene glycol

¹A

C₁

1749

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1750

C₄H₁₀O

1-Butanol

¹A^'

C_s

1751

C₄H₁₀O

1-Butanol

¹A

C₁

1752

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1753

C₄H₁₀O

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

¹A

C₁

1754

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1755

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1756

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1757

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1758

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1759

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1760

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1761

C₄H₉SH

1-Butanethiol

1762

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1763

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1764

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1765

FNO₃

Fluorine nitrate

¹A^'

C_s

1766

ClONO₂

Chlorine nitrate

¹A^'

C_s

1767

BrONO₂

Bromine nitrate

¹A^'

C_s

1768

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1769

ClO₄^-

perchlorate anion

¹A₁

T_d

1770

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1771

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1772

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1773

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1774

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1775

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1776

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1777

CF₄

Carbon tetrafluoride

¹A₁

T_d

1778

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1779

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1780

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1781

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1782

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1783

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1784

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1785

CCl₄

Carbon tetrachloride

¹A₁

T_d

1786

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1787

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1788

CBrCl₂F

bromodichlorofluoromethane

1789

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1790

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1791

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1792

CBr₂ClF

dibromochlorofluoromethane

1793

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1794

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1795

CBr₄

Carbon tetrabromide

¹A₁

T_d

1796

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1797

GeBr₄

Germanium tetrabromide

1798

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1799

SeF₄

Selenium tetrafluoride

1800

SCl₄

Sulfur tetrachloride

1801

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1802

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1803

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1804

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1805

HClO₄

perchloric acid

¹A

C_s

1806

HSO₃F

Fluorosulfonic acid

¹A

C₁

1807

CF₃OH

trifluoromethanol

¹A^'

C_s

1808

CH₂ClCCCl

1,3-dichloropropyne

1809

CHCl₂CCH

3,3-dichloropropyne

1810

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1811

CHCl₂CHO

dichloroacetaldehyde

1812

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1813

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1814

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1815

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1816

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1817

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1818

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1819

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1820

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1821

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1822

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1823

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1824

CH₂FCH₂CH₂F

1,3-difluoropropane

1825

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1826

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1827

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1828

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1829

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1830

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1831

CH₃CClCHCH₃

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

¹A^'

C_s

1832

CH₃CClCHCH₃

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

¹A^'

C_s

1833

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1834

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1835

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1836

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1837

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1838

C₂H₂N₂O

Furazan

1839

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1840

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1841

C₆H₄

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

¹A_g

C_s

1842

C₆H₄

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

¹A₁

C_2v

1843

C₆H₄

Benzyne

¹A₁

C_2v

1844

C₆H₅

phenyl

²A₁

C_2v

1845

C₆H₅^-

phenyl anion

¹A₁

C_2v

1846

C₆H₆

Prismane

1847

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1848

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1849

C₆H₆

2,4-Hexadiyne

¹A_1G

D_3d

1850

C₆H₆

Benzene

¹A_1g

D_6h

1851

C₆H₆

Benzvalene

¹A₁

C_2v

1852

C₆H₆

Dewar Benzene

1853

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1854

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1855

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1856

C₆H₈

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

¹A_g

C_s

1857

C₆H₈

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

¹A^'

C_2h

1858

C₆H₈

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

¹A₁

C_2v

1859

C₆H₈

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

¹A₁

C_2v

1860

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1861

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1862

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1863

C₆H₈

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

¹A_g

D_2h

1864

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1865

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1866

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1867

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1868

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1869

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1870

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1871

C₆H₁₀

1-Hexyne

¹A^'

C_s

1872

C₆H₁₀

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

¹A_g

C_2h

1873

C₆H₁₀

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

¹A^'

C_s

1874

C₆H₁₀

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

¹A^'

C_s

1875

C₆H₁₀

2-Hexyne

¹A^'

C₁

1876

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1877

C₆H₁₀

cyclohexene

¹A

C₂

1878

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1879

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1880

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1881

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1882

C₆H₁₂

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

¹A

C_s

1883

C₆H₁₂

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

¹A_g

C_2h

1884

C₆H₁₂

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

¹A^'

C_s

1885

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1886

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1887

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1888

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1889

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1890

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1891

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1892

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1893

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1894

C₆H₁₂

3-methylenepentane

¹A

C₁

1895

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1896

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A

C₁

1897

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1898

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1899

C₆H₁₂

Cyclohexane

¹A

twist boat

1900

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1901

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1902

C₆H₁₂

hex-1-ene

¹A^'

C_s

1903

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1904

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1905

C₆H₁₄

Hexane

¹A_g

C_2h

1906

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1907

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1908

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1909

N₃P₃

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

1910

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1911

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1912

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1913

CH₃N₅

5-Aminotetrazole

¹A

C₁

1914

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1915

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1916

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1917

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1918

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1919

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1920

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1921

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1922

C₅H₅N

Pyridine

¹A₁

C_2v

1923

B₃N₃H₆

borazine

¹A₁^'

D_3h

1924

C₆H₆

Fulvene

¹A₁

C_2v

1925

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1926

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1927

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1928

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1929

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1930

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1931

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1932

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1933

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1934

C₅H₉N

Pentanenitrile

¹A^'

C_s

1935

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1936

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1937

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1938

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1939

C₅H₁₁N

Piperidine

¹A^'

NH axial

1940

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1941

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1942

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1943

C₂O₄^--

oxalate anion

¹A_g

D_2h

1944

C₂O₄^--

oxalate anion

¹A₁

D_2d

1945

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1946

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1947

C₃H₂O₃

vinylene carbonate

1948

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1949

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1950

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1951

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1952

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1953

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1954

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1955

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1956

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1957

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1958

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1959

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1960

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1961

C₄H₅NS

4-Methylthiazole

¹A

C₁

1962

C₅H₆O

2H-Pyran

1963

C₅H₆O

2-methylfuran

¹A

C₁

1964

C₅H₆O

2-methylfuran

¹A^'

C_s

1965

C₅H₆O

3-Methylfuran

¹A^'

C_s

1966

C₅H₆O

Pentadienal

1967

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1968

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1969

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1970

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1971

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1972

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1973

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1974

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1975

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1976

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1977

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1978

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1979

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1980

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1981

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1982

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1983

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1984

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_G

C_i

1985

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1986

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1987

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1988

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1989

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1990

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1991

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1992

C₄H₇NO

Methacrylamide

¹A

C₁

1993

C₄H₇NO

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

¹A^'

C₁

1994

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1995

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1996

C₃H₇ONO

Propyl nitrite

¹A

C₁

1997

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1998

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1999

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

2000

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

2001

NH₂COOC₂H₅

Urethane

¹A

C₁

2002

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

2003

C₅H₈O

Cyclopentanone

¹A

C₂

2004

C₅H₈O

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

¹A

C₁

2005

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

2006

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

2007

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

2008

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

2009

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

2010

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

2011

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

2012

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

2013

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

2014

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

2015

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

2016

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

2017

C₄H₉NO

Butanamide

¹A

C₁

2018

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

2019

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

2020

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

2021

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

2022

C₅H₁₀O

2-Pentanone

¹A^'

C_s

2023

C₅H₁₀O

2-Pentanone

¹A

C₁

2024

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

2025

C₅H₁₀O

Cyclopentanol

¹A

C₁

2026

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

2027

C₅H₁₀O

Pentanal

¹A^'

C₁

2028

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2029

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2030

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2031

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2032

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2033

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2034

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2035

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2036

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2037

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2038

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2039

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2040

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2041

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2042

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2043

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2044

C₅H₁₂O

2-Pentanol

¹A

C₁

2045

C₅H₁₂O

3-Pentanol

¹A

C₁

2046

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2047

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2048

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2049

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2050

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2051

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2052

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2053

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2054

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2055

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2056

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2057

C₅H₁₂S

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

¹A^'

C₁

2058

C₄F₂

difluorobutadiyne

2059

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2060

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2061

CF₃CN⁺

Acetonitrile, trifluoro- cation

²A^'

C_s

2062

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

2063

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

2064

B₂F₄

Diboron tetrafluoride

¹A

D₂

2065

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2066

B₂Cl₄

Diboron tetrachloride

¹A

C₁

2067

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2068

C₂F₄⁺

Tetrafluoroethylene cation

²B_3u

D_2h

2069

C₂ClF₃

Ethene, chlorotrifluoro-

2070

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2071

C₂Br₄

tetrabromoethene

2072

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2073

SiF₅^-

silicon pentafluoride anion

2074

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2075

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2076

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2077

SF₅

Sulfur pentafluoride

²A₁

C_4v

2078

SF₅

Sulfur pentafluoride

²A^'

C_s

2079

BrF₅

bromine pentafluoride

¹A₁

C_4v

2080

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2081

ClF₅

chlorinepentafluoride

¹A₁^'

D_3h

2082

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2083

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2084

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2085

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2086

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2087

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2088

CHCl₂CHCl₂

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

2089

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2090

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2091

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2092

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2093

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2094

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2095

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2096

C₄H₈Cl₂

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

¹A_g

C_i

2097

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2098

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2099

C₄H₈O₂

Butanoic acid

¹A

C₁

2100

C₆H₅CH₂

benzyl radical

²B₁

C_s

2101

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2102

C₇H₇

cycloheptatrienyl radical

²A^"

C_s

2103

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2104

C₆H₅CH₃

toluene

¹A^'

C_s

2105

C₇H₈

Norbornadiene

¹A₁

C_2v

2106

C₇H₁₂

Norbornane

¹A₁

C_2v

2107

C₇H₁₄

cycloheptane

¹A

C₂

2108

C₇H₁₆

2-methylhexane

¹A

C₁

2109

C₇H₁₆

3-methylhexane

¹A

C₁

2110

C₇H₁₆

heptane

¹A₁

C_2v

2111

CH(CN)₃

tricyanomethane

2112

HN=C=C(CN)₂

Dicyanoketenimine

2113

C₆H₇N

2-Methylpyridine

¹A^'

C_s

2114

C₆H₅NH₂

aniline

¹A^'

C_s

2115

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

2116

C₆H₁₃N

cyclohexanamine

¹A

C₁

2117

C₆H₁₅N

triethylamine

¹A

C₃

2118

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2119

N₂O₅

Dinitrogen pentoxide

C₂

2120

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2121

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2122

C₅H₄O₂

furfural

¹A^'

OCCO cis

2123

C₅H₄O₂

furfural

¹A^'

OCCO trans

2124

C₆H₅O

phenoxy radical

²B₁

C_2v

2125

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2126

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2127

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2128

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2129

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2130

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2131

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2132

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2133

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2134

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2135

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2136

C₆H₅OH

phenol

¹A^'

C_s

2137

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2138

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2139

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2140

C₇H₁₀

Norbornene

2141

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2142

C₆H₁₂O

Oxepane

2143

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2144

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2145

F₂CCCF₂

tetrafluoroallene

2146

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2147

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

2148

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2149

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2150

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2151

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2152

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2153

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

2154

CF₃CHCl₂

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

¹A^'

C_s

2155

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2156

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2157

C₆H₅Br

bromobenzene

¹A₁

C_2v

2158

C₈H₆

Calicene

¹A₁

C_2v

2159

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2160

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2161

C₈H₆

Pentalene

¹A_g

C_2h

2162

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2163

C₈H₈

cubane

¹A_1G

O_h

2164

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2165

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2166

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2167

CH₃C₆H₄CH₃

paraxylene

¹A_g

C_2h

2168

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2169

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2170

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2171

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D₃

2172

C₈H₁₈

Octane

¹A_G

C_2h

2173

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2174

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2175

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2176

S₄N₄

Tetrasulfur tetranitride

2177

S₈

Octasulfur

¹A₁

D_4d

2178

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2179

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2180

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2181

C₆H₅OCH₃

Anisole

¹A^'

C_s

2182

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2183

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2184

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2185

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2186

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2187

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2188

CF₂ClCF₂Cl

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

¹A_g

C_2h

2189

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

2190

CF₂ClCFCl₂

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

¹A

C₁

2191

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2192

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2193

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2194

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2195

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2196

C₆H₄Cl₂

1,4-dichlorobenzene

2197

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2198

C₉H₈

Indene

¹A^'

C_s

2199

C₉H₈

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

¹A₁

D_2d

2200

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2201

C(CN)₄

tetracyanomethane

¹A₁

T_d

2202

C₅H₄N₄

purine

¹A

C_s

2203

C₈H₇N

Indole

¹A^'

C_s

2204

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2205

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2206

C₆H₅COOH

benzoic acid

¹A^'

C_s

2207

CH₃COC₆H₅

acetophenone

¹A

C₁

2208

CH₃COC₆H₅

acetophenone

¹A^'

C_s

2209

C₃Cl₃N₃

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

¹A₁^'

D_3h

2210

C₃F₆

hexafluoropropene

2211

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2212

C₈H₁₈O

1-Octanol

2213

C₁₀H₈

Azulene

¹A₁

C_2v

2214

C₁₀H₈

Azulene

¹A^'

C_s

2215

C₁₀H₈

naphthalene

¹A_g

D_2h

2216

C₁₀H₁₀

bullvalene

2217

C₁₀H₁₆

adamantane

¹A₁

T_d

2218

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2219

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2220

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2221

C₄F₆

perfluorobutadiene

¹A

C₂

2222

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2223

C₃F₈

perfluoropropane

¹A₁

C_2v

2224

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2225

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2226

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2227

C₁₂H₈

biphenylene

¹A_g

D_2h

2228

C₁₂H₁₀

biphenyl

¹A

D₂

2229

C₁₂H₁₀

Heptalene

¹A

C₂

2230

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2231

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2232

S₂F₁₀

disulphur decafluoride

2233

C₁₃H₁₀

Fluorene

2234

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2235

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2236

C₁₄H₁₄

Bibenzyl

¹A

C₂

2237

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2238

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2239

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2240

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2241

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2242

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	ScH⁺	Scandium monohydride cation	sch+
2	ScH₃	Scandium trihydride	sch3
3	BH₄	borohydride	bh4
4	Sn	Tin atom	sn
5	Sn⁺	Tin cation	sn+
6	GeH⁺	Germaniun monohyrdide cation	geh+
7	CH₄^-	Methane anion	ch4-
8	SnH₄	Stannane	snh4
9	Sb	Antimony atom	sb
10	SbH	Antimony monohydride	sbh
11	NH₃^-	Ammonia anion	nh3-
12	SbH₃	Stibine	sbh3
13	Cr	Chromium atom	cr
14	Te	Tellurium atom	te
15	Te⁺	Tellurium atom cation	te+
16	TeH	Telluryl radical	teh
17	H₂Te	Hydrogen Telluride	h2te
18	Mn	Manganese atom	mn
19	I	Iodine atom	iodine
20	I^-	Iodine atom anion	iodine-
21	I⁺	Iodine atom cation	iodine+
22	HI	Hydrogen iodide	hi
23	HI⁺	Hydrogen iodide cation	hi+
24	H₂I⁺	Iodonium	h2i+
25	Xe	Xenon atom	xe
26	XeH⁺	Xenon, protonated	xeh+
27	H₂Ar	H2 Ar dimer	h2ar
28	Co	Cobalt atom	cobalt
29	Ni	Nickel atom	ni
30	NaK⁺	Sodium Potassium diatomic cation	nak+
31	BeMg	Beryllium Magnesium	bemg
32	BAl	Boron Aluminum	bal
33	BGa	Boron Gallium	bga
34	AlGa	Aluminum Gallium	alga
35	CH₂BH	methyleneborane	ch2bh
36	C₂H₃^-	vinyl anion	c2h3-
37	CH₃BH₂	methylborane	ch3bh2
38	BP	Boron monophosphide	bp
39	GaP	Gallium monophosphide	gap
40	SbN	Antimony nitride	sbn
41	CH₃NH₂⁺	methyl amine cation	ch3nh2+
42	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
43	GeO⁺	Germanium monoxide cation	geo+
44	GeS	Germanium monosulfide	ges
45	TeO	Tellurium monoxide	teo
46	Te₂	Tellurium diatomic	te2
47	COH⁺	Carbon Monoxide, protonated	coh+
48	NOH	Hydroxyimidogen	noh
49	NOH⁺	O-protonated nitric oxide	noh+
50	H₂NO	nitroxide	h2no
51	CH₃O⁺	Methoxy cation	ch3o+
52	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
53	CH₃SH⁺	Methanethiol cation	ch3sh+
54	LiI	Lithium Iodide	lii
55	NaI	Sodium Iodide	nai
56	KI	Potassium Iodide	ki
57	TiCl	Titanium Monochloride	ticl
58	ZnF⁺	Zinc monofluoride cation	znf+
59	GaF⁺	Gallium monofluoride cation	gaf+
60	GaCl⁺	Gallium monochloride cation	gacl+
61	AlI	Aluminum monoiodide	ali
62	SbF	Antimony monofluoride	sbf
63	SbCl	Antimony monochloride	sbcl
64	IO	Iodine monoxide	io
65	IF	Iodine monofluoride	if
66	ICl	Iodine monochloride	icl
67	IBr	Iodine monobromide	ibr
68	I₂	Iodine diatomic	i2
69	I₂⁺	Iodine diatomic cation	i2+
70	HOI	Hypoiodous acid	hoi
71	CH₃I	methyl iodide	ch3i
72	SiH₃I	Silyl Iodide	sih3i
73	Ar₂⁺	Argon diatomic cation	ar2+
74	C₃H₃	cyclopropenyl radical	cpr
75	HCNN	diazomethyl radical	hcnn
76	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
77	NCNH₃⁺	Cyanamide, protonated	ncnh3+
78	NH₂BHNH₂	diaminoborane	nh2bhnh2
79	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
80	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
81	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
82	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
83	SCTe	Carbon sulfide Telluride	scte
84	SeO₂⁺	Selenium dioxide cation	seo2+
85	TeO₂	Tellurium Dioxide	teo2
86	CS₂H⁺	Carbon disulfide, protonated	cs2h+
87	HNNO	nitrosoazane	hnno
88	HNNO⁺	Nitrous oxide, N-protonated	hnno+
89	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
90	CH₂BOH	hydroxy(methylene)borane	ch2boh
91	CH₃BO	Borane, methyloxo-	ch3bo
92	CH₂NOH	formaldoxime	ch2noh
93	CH₃NO	nitrosomethane	ch3no
94	CNOH₃	1,2-oxaziridine	cnoh3
95	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
96	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
97	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
98	ICN	Cyanogen iodide	icn
99	INO	Nitrosyl iodide	ino
100	SiF₂⁺	Silicon difluoride cation	sif2+
101	I₃^-	triiodide	i3-
102	HFCO⁺	formyl fluoride cation	hfco+
103	CHCl₂	dichloromethyl radical	chcl2
104	CH₂FI	fluoroiodomethane	ch2fi
105	CH₂ClI	chloroiodomethane	ch2cli
106	CH₂BrI	bromoiodomethane	ch2bri
107	CH₂I₂	Diiodomethane	ch2i2
108	C₂H₃I	Vinyl iodide	c2h3i
109	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
110	C₂H₅I	Ethyl iodide	c2h5i
111	XeF₂	Xenon difluoride	xef2
112	B₄H₁₀	Tetraborane(10)	b4h10
113	B(CH₃)₃	trimethylborane	bme3
114	CH₃N₃	methyl azide	ch3n3
115	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
116	C₃H₇N	Azetidine	azet
117	P(CH₃)₃	trimethylphosphine	tmp
118	Li₂O₂	dilithium dioxide	li2o2
119	TeO₃	Tellurium trioxide	teo3
120	NH₂NO₂	nitramide	nh2no2
121	C₂H₂CO	cyclopropenone	c2h2co
122	HCCCHO	2-propynal	hcccho
123	H₂CS₃	thiocarbonic acid	h2cs3
124	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
125	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
126	CH₃COCH₂	Acetonyl radical	ch3coch2
127	HCONHCH₃	N-methylformamide	nmfa
128	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
129	H₂NCOHNH₂⁺	urea, protonated	ureah+
130	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
131	Na₂F₂	Sodium Fluoride Dimer	na2f2
132	ClONO	chlorine nitrite	clono
133	AlBr₃	Aluminum Bromide	albr3
134	ClO₃	Chlorine trioxide	clo3
135	BrO₃^-	Bromate anion	bro3-
136	SiF₃	Silicon trifluoride radical	sif3
137	SiF₃⁺	Silicon trifluoride cation	sif3+
138	SbF₃	Antimony Trifluoride	sbf3
139	AsCl₃	Arsenous trichloride	ascl3
140	SbCl₃	Antimony Trichloride	sbcl3
141	AsBr₃	Arsenic tribromide	asbr3
142	NI₃	Nitrogen triiodide	ni3
143	PI₃	Phosphorus triiodide	pi3
144	IF₃	iodone trifluoride	if3
145	CHF₂I	difluoroiodomethane	chf2i
146	CHFClI	fluorochloroiodomethane	chfcli
147	CHCl₂I	dichloroiodomethane	chcl2i
148	CHI₃	Iodoform	chi3
149	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
150	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
151	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
152	CH₂CFCH₃	2-fluoropropene	2fpro
153	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
154	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
155	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
156	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
157	C₂H₃N₃	1H-1,2,4-Triazole	c288880
158	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
159	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
160	C₄H₆N⁺	pyrrole, protonated	ppyr
161	NH(C₂H₅)₂	diethylamine	dea
162	MgCO₃	Magnesium Carbonate	mgco3
163	BeCO₃	Beryllium Carbonate	beco3
164	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
165	C₄H₈O	Furan, tetrahydro-	thf
166	C₄H₁₀O⁺	1-Butanol cation	butanol1+
167	CCl₄⁺	Carbon tetrachloride cation	ccl4+
168	CF₃I	trifluoroiodomethane	cf3i
169	CCl₃I	trichloroiodomethane	ccl3i
170	CFBr₃	fluorotribromomethane	cfbr3
171	CFClBrI	fluorochlorobromoiodomethane	cfclbri
172	CF₂I₂	difluorodiiodomethane	cf2i2
173	CCl₂I₂	dichlorodiiodomethane	ccl2i2
174	CBr₃I	tribromoiododmethane	cbr3i
175	CI₄	tetraiodomethane	ci4
176	SiI₄	silicon tetraiodide	sii4
177	ClOF₃	Chlorine trifluoride oxide	clof3
178	CHClCCHCl	1,3-dichloroallene	chclcchcl
179	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
180	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
181	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
182	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
183	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
184	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
185	C₄H₉F	1-fluorobutane	butaf1
186	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
187	XeF₄	Xenon tetrafluoride	xef4
188	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
189	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
190	C₆H₆⁺	Benzene cation	c6h6+
191	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
192	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
193	C₅H₅N	E-2,4-pentadienenitrile	bdcn
194	Li₂CO₃	Lithium Carbonate	li2co3
195	C₄H₄O₂	2(5H)-Furanone	furanone
196	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
197	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
198	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
199	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
200	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
201	C₂FCl₃	fluorotrichloroethene	c2fcl3
202	SOF₄	Sulfur tetrafluoride oxide	sof4
203	SF₅⁺	pentafluoro sulfur cation	sf5+
204	SbCl₅	Antimony pentachloride	sbcl5
205	IF₅	pentafluoroiodine	if5
206	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
207	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
208	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
209	C₄H₃ClO	Furan, 2-chloro	fur2cl
210	C₄H₃ClO	Furan,3-chloro	fur3cl
211	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
212	C₇H₈	cycloheptatriene	cht
213	C₇H₈	Quadricyclane	qucy
214	C₆H₅SH	Benzenethiol	phsh
215	C₅H₈O₂	Acetylacetone	acac
216	C₄H₈O₂S	Sulfolane	sulfolane
217	CH(C₂H₃)₃	trivinyl methane	tvm
218	C₆H₁₂O	hexanal	c6h12o
219	CF₃COO^-	trifluoro acetate anion	cf3coo-
220	PF₆	Hexafluorophosphate neutral	pf6
221	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
222	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
223	C₈H₁₆	cyclooctane	cyclooct
224	C₄O₄^--	squarate dianion	c4o4--
225	C₅H₉NO₂	Proline	proline
226	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
227	IF₇	Iodine heptafluoride	if7
228	C₆H₄F₂	metadifluorobenzene	mdfb
229	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
230	C₉H₂₀	Nonane	nonane
231	C₁₀H₂₂	Decane	decane
232	Fe(CO)₅	Iron pentacarbonyl	ipc
233	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
234	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

ScH⁺

Scandium monohydride cation

sch+

ScH₃

Scandium trihydride

sch3

BH₄

borohydride

bh4

Tin atom

Sn⁺

Tin cation

sn+

GeH⁺

Germaniun monohyrdide cation

geh+

CH₄^-

Methane anion

ch4-

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

NH₃^-

Ammonia anion

nh3-

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Xenon atom

XeH⁺

Xenon, protonated

xeh+

H₂Ar

H2 Ar dimer

h2ar

Cobalt atom

cobalt

Nickel atom

NaK⁺

Sodium Potassium diatomic cation

nak+

BeMg

Beryllium Magnesium

bemg

BAl

Boron Aluminum

bal

BGa

Boron Gallium

bga

AlGa

Aluminum Gallium

alga

CH₂BH

methyleneborane

ch2bh

C₂H₃^-

vinyl anion

c2h3-

CH₃BH₂

methylborane

ch3bh2

Boron monophosphide

GaP

Gallium monophosphide

gap

SbN

Antimony nitride

sbn

CH₃NH₂⁺

methyl amine cation

ch3nh2+

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

GeO⁺

Germanium monoxide cation

geo+

GeS

Germanium monosulfide

ges

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

COH⁺

Carbon Monoxide, protonated

coh+

NOH

Hydroxyimidogen

noh

NOH⁺

O-protonated nitric oxide

noh+

H₂NO

nitroxide

h2no

CH₃O⁺

Methoxy cation

ch3o+

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

CH₃SH⁺

Methanethiol cation

ch3sh+

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

TiCl

Titanium Monochloride

ticl

ZnF⁺

Zinc monofluoride cation

znf+

GaF⁺

Gallium monofluoride cation

gaf+

GaCl⁺

Gallium monochloride cation

gacl+

AlI

Aluminum monoiodide

ali

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

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

Ar₂⁺

Argon diatomic cation

ar2+

C₃H₃

cyclopropenyl radical

cpr

HCNN

diazomethyl radical

hcnn

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

NCNH₃⁺

Cyanamide, protonated

ncnh3+

NH₂BHNH₂

diaminoborane

nh2bhnh2

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

SCTe

Carbon sulfide Telluride

scte

SeO₂⁺

Selenium dioxide cation

seo2+

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

HNNO⁺

Nitrous oxide, N-protonated

hnno+

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

CH₂BOH

hydroxy(methylene)borane

ch2boh

CH₃BO

Borane, methyloxo-

ch3bo

CH₂NOH

formaldoxime

ch2noh

CH₃NO

nitrosomethane

ch3no

CNOH₃

1,2-oxaziridine

cnoh3

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

100

SiF₂⁺

Silicon difluoride cation

sif2+

101

I₃^-

triiodide

i3-

102

HFCO⁺

formyl fluoride cation

hfco+

103

CHCl₂

dichloromethyl radical

chcl2

104

CH₂FI

fluoroiodomethane

ch2fi

105

CH₂ClI

chloroiodomethane

ch2cli

106

CH₂BrI

bromoiodomethane

ch2bri

107

CH₂I₂

Diiodomethane

ch2i2

108

C₂H₃I

Vinyl iodide

c2h3i

109

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

110

C₂H₅I

Ethyl iodide

c2h5i

111

XeF₂

Xenon difluoride

xef2

112

B₄H₁₀

Tetraborane(10)

b4h10

113

B(CH₃)₃

trimethylborane

bme3

114

CH₃N₃

methyl azide

ch3n3

115

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

116

C₃H₇N

Azetidine

azet

117

P(CH₃)₃

trimethylphosphine

tmp

118

Li₂O₂

dilithium dioxide

li2o2

119

TeO₃

Tellurium trioxide

teo3

120

NH₂NO₂

nitramide

nh2no2

121

C₂H₂CO

cyclopropenone

c2h2co

122

HCCCHO

2-propynal

hcccho

123

H₂CS₃

thiocarbonic acid

h2cs3

124

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

125

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

126

CH₃COCH₂

Acetonyl radical

ch3coch2

127

HCONHCH₃

N-methylformamide

nmfa

128

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

129

H₂NCOHNH₂⁺

urea, protonated

ureah+

130

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

131

Na₂F₂

Sodium Fluoride Dimer

na2f2

132

ClONO

chlorine nitrite

clono

133

AlBr₃

Aluminum Bromide

albr3

134

ClO₃

Chlorine trioxide

clo3

135

BrO₃^-

Bromate anion

bro3-

136

SiF₃

Silicon trifluoride radical

sif3

137

SiF₃⁺

Silicon trifluoride cation

sif3+

138

SbF₃

Antimony Trifluoride

sbf3

139

AsCl₃

Arsenous trichloride

ascl3

140

SbCl₃

Antimony Trichloride

sbcl3

141

AsBr₃

Arsenic tribromide

asbr3

142

NI₃

Nitrogen triiodide

ni3

143

PI₃

Phosphorus triiodide

pi3

144

IF₃

iodone trifluoride

if3

145

CHF₂I

difluoroiodomethane

chf2i

146

CHFClI

fluorochloroiodomethane

chfcli

147

CHCl₂I

dichloroiodomethane

chcl2i

148

CHI₃

Iodoform

chi3

149

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

150

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

151

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

152

CH₂CFCH₃

2-fluoropropene

2fpro

153

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

154

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

155

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

156

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

157

C₂H₃N₃

1H-1,2,4-Triazole

c288880

158

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

159

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

160

C₄H₆N⁺

pyrrole, protonated

ppyr

161

NH(C₂H₅)₂

diethylamine

dea

162

MgCO₃

Magnesium Carbonate

mgco3

163

BeCO₃

Beryllium Carbonate

beco3

164

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

165

C₄H₈O

Furan, tetrahydro-

thf

166

C₄H₁₀O⁺

1-Butanol cation

butanol1+

167

CCl₄⁺

Carbon tetrachloride cation

ccl4+

168

CF₃I

trifluoroiodomethane

cf3i

169

CCl₃I

trichloroiodomethane

ccl3i

170

CFBr₃

fluorotribromomethane

cfbr3

171

CFClBrI

fluorochlorobromoiodomethane

cfclbri

172

CF₂I₂

difluorodiiodomethane

cf2i2

173

CCl₂I₂

dichlorodiiodomethane

ccl2i2

174

CBr₃I

tribromoiododmethane

cbr3i

175

CI₄

tetraiodomethane

ci4

176

SiI₄

silicon tetraiodide

sii4

177

ClOF₃

Chlorine trifluoride oxide

clof3

178

CHClCCHCl

1,3-dichloroallene

chclcchcl

179

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

180

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

181

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

182

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

183

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

184

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

185

C₄H₉F

1-fluorobutane

butaf1

186

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

187

XeF₄

Xenon tetrafluoride

xef4

188

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

189

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

190

C₆H₆⁺

Benzene cation

c6h6+

191

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

192

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

193

C₅H₅N

E-2,4-pentadienenitrile

bdcn

194

Li₂CO₃

Lithium Carbonate

li2co3

195

C₄H₄O₂

2(5H)-Furanone

furanone

196

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

197

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

198

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

199

CFClCClF

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

cfclcclf

200

CFClCFCl

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

cfclcfcl

201

C₂FCl₃

fluorotrichloroethene

c2fcl3

202

SOF₄

Sulfur tetrafluoride oxide

sof4

203

SF₅⁺

pentafluoro sulfur cation

sf5+

204

SbCl₅

Antimony pentachloride

sbcl5

205

IF₅

pentafluoroiodine

if5

206

CHFClCHClF

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

chfclchclf

207

CHFClCHFCl

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

chfclchfcl

208

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

209

C₄H₃ClO

Furan, 2-chloro

fur2cl

210

C₄H₃ClO

Furan,3-chloro

fur3cl

211

C₄H₈Cl₂

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

c2211678

212

C₇H₈

cycloheptatriene

cht

213

C₇H₈

Quadricyclane

qucy

214

C₆H₅SH

Benzenethiol

phsh

215

C₅H₈O₂

Acetylacetone

acac

216

C₄H₈O₂S

Sulfolane

sulfolane

217

CH(C₂H₃)₃

trivinyl methane

tvm

218

C₆H₁₂O

hexanal

c6h12o

219

CF₃COO^-

trifluoro acetate anion

cf3coo-

220

PF₆

Hexafluorophosphate neutral

pf6

221

CHCl₂CClF₂

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

chcl2cclf2

222

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

223

C₈H₁₆

cyclooctane

cyclooct

224

C₄O₄^--

squarate dianion

c4o4--

225

C₅H₉NO₂

Proline

proline

226

CF₃CCl₃

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

cf3ccl3

227

IF₇

Iodine heptafluoride

if7

228

C₆H₄F₂

metadifluorobenzene

mdfb

229

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

230

C₉H₂₀

Nonane

nonane

231

C₁₀H₂₂

Decane

decane

232

Fe(CO)₅

Iron pentacarbonyl

ipc

233

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

234

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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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