CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3PW91 /6-311G*

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	CaH₂	Calcium Hydride	¹A₁	C_2v
66	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
67	B	Boron atom	²P	K_h
68	B	Boron atom	⁴P	K_h
69	B^-	Boron atom anion	³P	K_h
70	B⁺	Boron atom cation	¹S	K_h
71	Al	Aluminum atom	²P	K_h
72	Al^-	Aluminum atom anion	³P	K_h
73	Al⁺	Aluminum atom cation	¹S	K_h
74	Sc	Scandium atom	²D	K_h
75	Sc⁺	Scandium cation	³D	K_h
76	Ga	Gallium atom	²P
77	Ga^-	Gallium atom anion	³P	O_h
78	Ga⁺	Gallium atom cation	¹S
79	BH	Boron monohydride	¹Σ	C_∞v
80	BH	Boron monohydride	³Π	C_∞v
81	BH^-	boron monohydride anion	²Π	C_∞v
82	BH^-	boron monohydride anion	⁴Σ	C_∞v
83	BH⁺	boron monohydride cation	²Σ	C_∞v
84	AlH	aluminum monohydride	¹Σ	C_∞v
85	AlH^-	aluminum monohydride anion	²Π	C_∞v
86	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
87	ScH	Scandium monohydride	¹Σ	C_∞v
88	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
89	GaH	Gallium monohydride	¹Σ	C_∞v
90	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
91	BH₂	boron dihydride	²A₁	C_2v
92	BH₂^-	boron dihydride anion	³B₁	C_2v
93	BH₂^-	boron dihydride anion	¹A₁	C_2v
94	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
95	AlH₂	aluminum dihydride	²A₁	C_2v
96	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
97	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
98	BH₃	boron trihydride	¹A₁^'	D_3h
99	BH₃^-	boron trihydride anion	²A₂^"	D_3h
100	BH₃⁺	boron trihydride cation	²E^'	D_3h
101	BH₃⁺	boron trihydride cation	²B₂	C_2v
102	BH₃⁺	boron trihydride cation		C_2v
103	AlH₃	aluminum trihydride	¹A₁^'	D_3h
104	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
105	AlH₃^-	aluminum trihydride anion		C_3v
106	AlH₃⁺	aluminum trihydride cation	²E	D_3h
107	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
108	ScH₃	Scandium trihydride	¹A₁^'	D_3h
109	ScH₃	Scandium trihydride	¹A₁	C_3v
110	GaH₃	Gallium trihydride	¹A₁^'	D_3h
111	BH₄	borohydride	²B₂	C_2v
112	BH₄^-	borohydride anion	¹A₁	T_d
113	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
114	C	Carbon atom	³P₀	K_h
115	C	Carbon atom	³P₁	K_h
116	C^-	Carbon atom anion	⁴S	K_h
117	C^-	Carbon atom anion	²D	K_h
118	C⁺	Carbon atom cation	²P	K_h
119	Si	Silicon atom	³P	K_h
120	Si	Silicon atom	¹S	K_h
121	Si^-	Silicon atom anion	⁴S	K_h
122	Si⁺	Silicon atom cation	²P	K_h
123	Ti	Titanium atom	³F	K_h
124	Ge	Germanium atom	³P	K_h
125	Ge^-	Germanium anion	⁴S	K_h
126	Ge⁺	Germanium cation	²P	K_h
127	CH	Methylidyne	²Π_1/2	C_∞v
128	CH	Methylidyne	⁴Σ^-	C_∞v
129	CH^-	methylidyne anion	³Σ	C_∞v
130	CH⁺	Methylidyne cation	¹Σ	C_∞v
131	SiH	Silylidyne	²Π	C_∞v
132	SiH^-	silicon monohydride anion	³Σ	C_∞v
133	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
134	GeH	germylidene	²Π	C_∞v
135	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
136	CH₂	Methylene	³B₁	C_2v
137	CH₂	Methylene	³Σ_G	D_∞h
138	CH₂	Methylene	¹A₁	C_2v
139	CH₂^-	methylene anion	²B₁	C_2v
140	CH₂⁺	methylene cation	²A₁	C_2v
141	CH₂⁺	methylene cation	²Π	D_∞h
142	SiH₂	silicon dihydride	¹A₁	C_2v
143	SiH₂	silicon dihydride	³B₁	C_2v
144	SiH₂^-	silicon dihydride anion	²B₁	C_2v
145	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
146	GeH₂	germylene	¹A₁	C_2v
147	GeH₂^-	germylene anion	²B₁	C_2v
148	CH₃	Methyl radical	²A₁	D_3h
149	CH₃^-	methyl anion	¹A₁	C_3v
150	CH₃⁺	methyl cation	¹A₁^'	D_3h
151	SiH₃	Silyl radical	²A₁	C_3v
152	SiH₃^-	Silyl anion	¹A₁	C_3v
153	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
154	GeH₃	Germyl radical	²A₁	C_3v
155	GeH₃⁺	germyl cation	¹A₁^'	D_3h
156	CD₄	methane-d4	¹A₁	T_d
157	CH₂D₂	methane-d2	¹A₁	C_2v
158	CH₃D	methane-d	¹A₁	C_3v
159	CH₄	Methane	¹A₁	T_d
160	CH₄^-	Methane anion	²A₁	T_d
161	CH₄^-	Methane anion	²A₁	C_3v
162	CH₄⁺	Methane cation	²B₁	C_2v
163	CH₄⁺	Methane cation	²T₂	T_d
164	CH₄⁺	Methane cation	²B₂	D_2d
165	CHD₃	methane-d3	¹A₁	C_3v
166	SiH₂D₂	silane-d2
167	SiH₄	Silane	¹A₁	T_d
168	GeH₄	Germane	¹A₁	T_d
169	SiH₅⁺	Silane, protonated
170	N	Nitrogen atom	⁴S	K_h
171	N^-	Nitrogen atom anion	³S	K_h
172	N⁺	Nitrogen atom cation	³P	K_h
173	P	Phosphorus atom	⁴S	K_h
174	P^-	Phosphorus atom anion	³P	K_h
175	P⁺	Phosphorus atom cation	³P	K_h
176	V	Vanadium atom	⁴F	K_h
177	V⁺	Vanadium atom cation	⁵D	K_h
178	As	Arsenic atomic	⁴S	K_h
179	As^-	Arsenic anion	³P	K_h
180	As⁺	Arsenic cation	³P	K_h
181	NH	Imidogen	³Σ^-	C_∞v
182	NH	Imidogen	¹Σ⁺	C_∞v
183	NH^-	Imidogen anion	²Π	C_∞v
184	NH⁺	imidogen cation	²Π	C_∞v
185	PH	phosphorus monohydride	³Σ^-	C_∞v
186	PH	phosphorus monohydride	¹Δ	C_∞v
187	PH^-	phosphorus monohydride anion	²Π	C_∞v
188	PH⁺	phosphorus monohydride cation	²Π	C_∞v
189	AsH	Arsenic monohydride	³Σ	C_∞v
190	AsH	Arsenic monohydride	¹Σ	C_∞v
191	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
192	ND₂	Amidogen-d2	²B₁	C_2v
193	NH₂	Amino radical	²B₁	C_2v
194	NH₂^-	amino anion	¹A₁	C_2v
195	NH₂⁺	Amino cation	³B₁	C_2v
196	NH₂⁺	Amino cation	¹A₁	C_2v
197	PH₂	Phosphino radical	²B₁	C_2v
198	PH₂^-	Phosphino anion	¹A₁	C_2v
199	PH₂⁺	Phosphino cation	¹A₁	C_2v
200	AsH₂	Arsenic dihydride	²A₁	C_2v
201	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
202	ND₃	Ammonia-d3	¹A₁	C_3v
203	NH₃	Ammonia	¹A₁	C_3v
204	NH₃^-	Ammonia anion	²A₁	C_3v
205	NH₃⁺	ammonia cation	²A₂^"	D_3h
206	PH₃	Phosphine	¹A₁	C_3v
207	PH₃⁺	Phosphine cation	²A₁	C_3v
208	AsH₃	Arsine	¹A₁	C_3v
209	AsH₃⁺	Arsine cation	²A₁	C_3v
210	AsH₄⁺	Arsonium
211	NH₄	Ammonium radical
212	NH₄⁺	ammonium cation	¹A₁	T_d
213	PH₄	Phosphoranyl radical
214	PH₄⁺	phosphonium cation
215	O	Oxygen atom	³S	K_h
216	O^-	Oxygen atom anion	²P	K_h
217	O⁺	Oxygen atom cation	⁴S	K_h
218	S	Sulfur atom	³P	K_h
219	S	Sulfur atom
220	S^-	Sulfur atom anion	²P	K_h
221	S⁺	Sulfur atom cation	⁴S	K_h
222	Se	Selenium atom	³P	K_h
223	Se^-	Selenium atom anion	²P	K_h
224	Se⁺	Selenium atom cation	⁴S	K_h
225	DO	Hydroxyl-d	²Π	C_∞v
226	OH	Hydroxyl radical	²Π	C_∞v
227	OH^-	hydroxide anion	¹Σ	C_∞v
228	OH⁺	hydoxyl cation	³Σ	C_∞v
229	OH⁺	hydoxyl cation	¹Σ	C_∞v
230	DS	Mercapto-d	²Π	C_∞v
231	HS	Mercapto radical	²Π	C_∞v
232	HS^-	mercapto anion	¹Σ	C_∞v
233	HS⁺	sulfur monohydride cation	³Σ	C_∞v
234	CrH	Chromium hydride	⁶Σ	C_∞v
235	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
236	HSe	Selenium monohydride	²Π	C_∞v
237	HSe^-	selenium monohydride anion	¹Σ	C_∞v
238	HSe⁺	selenium monohydride cation	³Σ	C_∞v
239	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
240	D₂O	Deuterium oxide	¹A₁	C_2v
241	H₂O	Water	¹A₁	C_2v
242	H₂O^-	water anion	²A₁	C_2v
243	H₂O^-	water anion	²A^'	C_s
244	H₂O⁺	water cation	²B₁	C_2v
245	HDO	Water-d1	¹A₁	C_2v
246	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
247	H₂S	Hydrogen sulfide	¹A₁	C_2v
248	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
249	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
250	H₂Se	Hydrogen selenide	¹A₁	C_2v
251	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
252	H₃O⁺	hydronium cation	¹A₁	C_3v
253	H₃S⁺	Sulfonium cation	¹A₁	C_3v
254	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
255	F	Fluorine atom	²P	K_h
256	F^-	Fluorine atom anion	¹S	K_h
257	F⁺	Fluorine atom cation	³S	K_h
258	F⁺	Fluorine atom cation	¹D	K_h
259	Cl	Chlorine atom	²P	K_h
260	Cl^-	Chlorine atom anion	¹S	K_h
261	Cl⁺	Chlorine atom cation	³P	K_h
262	Cl⁺	Chlorine atom cation	¹D	K_h
263	Br	Bromine atom	²P	K_h
264	Br^-	Bromine atom anion	¹S	K_h
265	Br⁺	Bromine atom cation	³P	K_h
266	I	Iodine atom	²P	K_h
267	DF	Hydrofluoric acid-d	¹Σ	C_∞v
268	HF	Hydrogen fluoride	¹Σ	C_∞v
269	HF^-	hydrogen fluoride anion	²Σ	C_∞v
270	HF⁺	hydrogen fluoride cation	²Π	C_∞v
271	DCl	Hydrochloric acid-d	¹Σ	C_∞v
272	HCl	Hydrogen chloride	¹Σ	C_∞v
273	HCl^-	hydrogen chloride anion	²Σ	C_∞v
274	HCl⁺	hydrogen chloride cation	²Π	C_∞v
275	HBr	hydrogen bromide	¹Σ	C_∞v
276	HBr^-	hydrogen bromide anion	²Σ	C_∞v
277	HBr⁺	hydrogen bromide cation	²Π	C_∞v
278	HI	Hydrogen iodide	¹Σ	C_∞v
279	HI⁺	Hydrogen iodide cation
280	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
281	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
282	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
283	H₂I⁺	Iodonium
284	Ne	Neon atom	¹S	K_h
285	Ne	Neon atom
286	Ne^-	Neon atom anion	²S	K_h
287	Ne⁺	Neon atom cation	²P	K_h
288	Ar	Argon atom	¹S	K_h
289	Ar^-	Argon atom anion	²S	K_h
290	Ar⁺	Argon atom cation	²P	K_h
291	Kr	Krypton atom	¹S	K_h
292	Kr⁺	Krypton cation	²P	K_h
293	HeLi⁺	Helium Lithium cation
294	NeH	neon hydrogen	²Σ	C_∞v
295	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
296	ArH⁺	Argon hydride cation	¹Σ	C_∞v
297	KrH⁺	Protonated Krypton	¹Σ	C_∞v
298	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
299	Li₂	Lithium diatomic	¹Σ_g	D_∞v
300	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
301	NaLi	lithium sodium	¹Σ	C_∞v
302	NaLi^-	lithium sodium anion	²Σ	C_∞v
303	NaLi⁺	lithium sodium cation	²Σ	C_∞v
304	LiK	Lithium Potassium	¹Σ	C_∞v
305	Na₂	Sodium diatomic	¹Σ_g	D_∞h
306	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
307	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
308	NaK	Sodium Potassium	¹Σ	C_∞v
309	NaK⁺	Sodium Potassium diatomic cation		1
310	K₂	Potassium diatomic	¹Σ_g	D_∞h
311	Cu₂	Copper diatomic	¹Σ_g	D_∞h
312	LiBe	Lithium Beryllium	²Σ	C_∞v
313	LiMg	Lithium magnesium	²Σ	C_∞v
314	NaBe	Sodium Beryllium	²Σ	C_∞v
315	NaMg	Sodium Magnesium	²Σ	C_∞v
316	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
317	Be₂	Beryllium diatomic	³Π_g	D_∞h
318	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
319	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
320	BeMg	Beryllium Magnesium	¹Σ	C_∞v
321	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
322	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
323	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
324	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
325	LiB	Lithium boride	³Π	C_∞v
326	LiAl	Lithium Aluminum
327	NaAl	Sodium aluminum	¹Σ	C_∞v
328	BeB	Beryllium monoboride	²Π	C_∞v
329	B₂	Boron diatomic	³Σ_g	D_∞h
330	B₂	Boron diatomic	¹Σ_g	D_∞h
331	B₂	Boron diatomic	⁵Σ_u	D_∞h
332	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
333	B₂⁺	Boron diatomic cation	²Π	D_∞h
334	BAl	Boron Aluminum	³Σ	C_∞v
335	Al₂	Aluminum diatomic	³Σ_g	D_∞h
336	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
337	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
338	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
339	BGa	Boron Gallium	³Σ	C_∞v
340	AlGa	Aluminum Gallium	³Σ	C_∞v
341	AlGa	Aluminum Gallium	¹Σ	C_∞v
342	Ga₂	Gallium diatomic	³P_iu
343	HBBH	Diborane(2)	³Σ_G	D_∞h
344	LiBH₄	Lithium borohydride	¹A₁	C_3v
345	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
346	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
347	B₂H₆	Diborane	¹A_g	D_2h
348	B₂H₆⁺	Diborane cation
349	Al₂H₆	dialane	¹A_G	D_2h
350	Ga₂H₆	digallane	¹A_G	D_2h
351	LiC	Lithium Carbide	⁴Σ	C_∞v
352	BeC	Beryllium Carbide	³Σ^-	C_∞v
353	BeC	Beryllium Carbide
354	CaC	Calcium monocarbide
355	BC	boron monocarbide	⁴Σ^-	C_∞v
356	BC	boron monocarbide	²Π	C_∞v
357	BC^-	boron monocarbide anion	³Π_u	C_∞v
358	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
359	BC⁺	boron monocarbide cation	³Σ	C_∞v
360	BC⁺	boron monocarbide cation	¹Σ	C_∞v
361	AlC	Aluminum carbide	⁴Σ	C_∞v
362	BSi	Boron silicide	⁴Σ	C_∞v
363	BSi	Boron silicide	²Σ	C_∞v
364	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
365	C₂	Carbon diatomic	³Π_u	D_∞h
366	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
367	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
368	C₂⁺	carbon diatomic cation	²Π	D_∞h
369	SiC	silicon monocarbide	³Σ	C_∞v
370	SiC	silicon monocarbide	¹Σ	C_∞v
371	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
372	SiC⁺	silicon monocarbide cation	²Π	C_∞v
373	Si₂	Silicon diatomic	³Σ_g	D_∞h
374	Si₂	Silicon diatomic	¹Σ_g	D_∞h
375	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
376	Si₂⁺	silcon diatomic cation	²Π	D_∞h
377	GeC	Germanium monocarbide	¹Σ	C_∞v
378	GeC	Germanium monocarbide
379	SiGe	Silicon Germanium
380	Ge₂	Germanium diatomic	³Σ_g	D_∞h
381	C₂H	Ethynyl radical	²Σ	C_∞v
382	C₂H^-	Ethynyl anion	¹Σ	C_∞v
383	C₂H⁺	Ethynyl cation	³Π	C_∞v
384	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
385	ZnCH₂	Zinc methylene	³B₁	C_2v
386	ZnCH₂	Zinc methylene	¹A₁	C_2v
387	ZnCH₂	Zinc methylene	¹A^'	C_s
388	C₂H₂	Acetylene	¹Σ_g	D_∞h
389	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
390	C₂H₂⁺	acetylene cation
391	CCH₂	vinylidene	¹A₁	C_2v
392	CCH₂	vinylidene	³B₂	C_2v
393	H₂CC^-	vinylidene anion
394	HCCH^-	acetylene anion
395	HCCH^-	acetylene anion
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	Si₂H₂	disilyne
399	Si₂H₂	disilyne
400	CH₃Li	methyl lithium	¹A₁	C_3v
401	CuCH₃	monomethyl copper	¹A₁	C_3v
402	ZnCH₃	Zinc monomethyl	²A₁	C_3v
403	CH₂BH	methyleneborane	¹A₁	C_2v
404	C₂H₃	vinyl	²A^'	C_s
405	C₂H₃^-	vinyl anion	¹A^'	C_s
406	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
407	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
408	C₂H₄	Ethylene	¹A_g	D_2h
409	C₂H₄^-	Ethylene anion	²B_2g	D_2h
410	C₂H₄^-	Ethylene anion	²A_g	C_2h
411	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
412	C₂H₄⁺	Ethylene cation	²B₃	D₂
413	CH₃CH	methylmethylene	³A^"	C_s
414	CH₂SiH₂	silaethylene	¹A₁	C_2v
415	Si₂H₄	Disilene
416	Si₂H₄	Disilene
417	Si₂H₄	Disilene
418	CH₃BH₂	methylborane	¹A^'	C_s
419	C₂H₅	Ethyl radical	²A^'	C_s
420	C₂H₅^-	Ethyl anion	¹A^'	C_s
421	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
422	C₂H₆	Ethane	¹A_1g	D_3d
423	C₂H₆	Ethane	¹A₁^'	D_3h
424	C₂H₆⁺	ethane cation	²B_g	C_2h
425	C₂H₆⁺	ethane cation	²A_g	C_i
426	CH₃SiH₃	methyl silane	¹A₁	C₃
427	Si₂H₆	disilane	¹E_u	D_3d
428	GeH₃CH₃	methyl germane	¹A₁	C_3v
429	C₂H₇⁺	Ethane, protonated	¹A	C₂
430	LiN	Lithium Nitride	³Σ	C_∞v
431	LiN	Lithium Nitride	¹Σ	C_∞v
432	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
433	LiP	Lithium monophosphide
434	LiP	Lithium monophosphide
435	BeN	Beryllium mononitride	⁴Σ	C_∞v
436	BeN	Beryllium mononitride	²Π	C_∞v
437	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
438	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
439	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
440	MgN	Magnesium Nitride
441	MgN	Magnesium Nitride
442	BN^-	boron nitride anion	²Σ	C_∞v
443	AlN^-	aluminum mononitride anion	²Σ	C_∞v
444	AlN⁺	aluminum mononitride cation	²Π	C_∞v
445	BP	Boron monophosphide	³Π	C_∞v
446	BP	Boron monophosphide	¹Σ	C_∞v
447	AlP	Aluminum monophosphide	³Σ	C_∞v
448	AlP	Aluminum monophosphide	³Π	C_∞v
449	AlP	Aluminum monophosphide	¹Σ	C_∞v
450	GaN	Gallium mononitride	³Π	C_∞v
451	GaN	Gallium mononitride	¹Σ	C_∞v
452	GaP	Gallium monophosphide	³Σ	C_∞v
453	GaP	Gallium monophosphide	¹Σ	C_∞v
454	GaAs	Gallium arsenide	³Π
455	GaAs	Gallium arsenide	¹Σ
456	BN	boron nitride	³Π	C_∞v
457	BN	boron nitride	¹Σ	C_∞v
458	BN⁺	boron nitride cation	²Π	C_∞v
459	AlN	Aluminum nitride	³Π_i	C_∞v
460	AlN	Aluminum nitride	¹Σ	C_∞v
461	CN	Cyano radical	²Σ	C_∞v
462	CN^-	cyanide anion	¹Σ	C_∞v
463	CN⁺	Cyano cation	¹Σ	C_∞v
464	CP	Carbon monophosphide	²Σ	C_∞v
465	CP^-	carbon monophosphide anion	¹Σ	C_∞v
466	CP⁺	carbon monophosphide cation	³Σ	C_∞v
467	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
468	SiN	Silicon nitride	²Σ	C_∞v
469	SiN^-	silicon mononitride anion	¹Σ	C_∞v
470	SiN⁺	silicon mononitride cation	³Π	C_∞v
471	SiP	Silicon monophosphide	²Π	C_∞v
472	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
473	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
474	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
475	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
476	N₂	Nitrogen diatomic
477	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
478	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
479	PN	Phosphorus mononitride	¹Σ	C_∞v
480	PN^-	phosphorus nitride anion	²Π	C_∞v
481	PN⁺	phosphorus nitride cation	²Π	C_∞v
482	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
483	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
484	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
485	AsN	Arsenic mononitride	¹Σ	C_∞v
486	AsP	Arsenic monophosphide	¹Σ	C_∞v
487	As₂	Arsenic diatomic	¹Σ_g	D_∞h
488	HNB	hydrogen nitrogen boron	²Σ	C_∞v
489	HNC	hydrogen isocyanide	¹Σ	C_∞v
490	HCN	Hydrogen cyanide	¹Σ	C_∞v
491	HCN^-	Hydrogen cyanide anion	²A^'	C_s
492	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
493	HNC⁺	hydrogen isocyanide cation
494	HCP	Phosphaethyne	¹Σ	C_∞v
495	HCP⁺	Phosphaethyne cation
496	NNH	Dinitrogen monohydride	²A^'	C_s
497	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
498	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
499	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
500	LiNH₂	lithium amide

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹A₁

C_2v

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

100

BH₃⁺

boron trihydride cation

²E^'

D_3h

101

BH₃⁺

boron trihydride cation

²B₂

C_2v

102

BH₃⁺

boron trihydride cation

C_2v

103

AlH₃

aluminum trihydride

¹A₁^'

D_3h

104

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

105

AlH₃^-

aluminum trihydride anion

C_3v

106

AlH₃⁺

aluminum trihydride cation

²E

D_3h

107

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

108

ScH₃

Scandium trihydride

¹A₁^'

D_3h

109

ScH₃

Scandium trihydride

¹A₁

C_3v

110

GaH₃

Gallium trihydride

¹A₁^'

D_3h

111

BH₄

borohydride

²B₂

C_2v

112

BH₄^-

borohydride anion

¹A₁

T_d

113

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

114

Carbon atom

³P₀

K_h

115

Carbon atom

³P₁

K_h

116

C^-

Carbon atom anion

⁴S

K_h

117

C^-

Carbon atom anion

²D

K_h

118

C⁺

Carbon atom cation

²P

K_h

119

Silicon atom

³P

K_h

120

Silicon atom

¹S

K_h

121

Si^-

Silicon atom anion

⁴S

K_h

122

Si⁺

Silicon atom cation

²P

K_h

123

Titanium atom

³F

K_h

124

Germanium atom

³P

K_h

125

Ge^-

Germanium anion

⁴S

K_h

126

Ge⁺

Germanium cation

²P

K_h

127

Methylidyne

²Π_1/2

C_∞v

128

Methylidyne

⁴Σ^-

C_∞v

129

CH^-

methylidyne anion

³Σ

C_∞v

130

CH⁺

Methylidyne cation

¹Σ

C_∞v

131

SiH

Silylidyne

²Π

C_∞v

132

SiH^-

silicon monohydride anion

³Σ

C_∞v

133

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

134

GeH

germylidene

²Π

C_∞v

135

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

136

CH₂

Methylene

³B₁

C_2v

137

CH₂

Methylene

³Σ_G

D_∞h

138

CH₂

Methylene

¹A₁

C_2v

139

CH₂^-

methylene anion

²B₁

C_2v

140

CH₂⁺

methylene cation

²A₁

C_2v

141

CH₂⁺

methylene cation

²Π

D_∞h

142

SiH₂

silicon dihydride

¹A₁

C_2v

143

SiH₂

silicon dihydride

³B₁

C_2v

144

SiH₂^-

silicon dihydride anion

²B₁

C_2v

145

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

146

GeH₂

germylene

¹A₁

C_2v

147

GeH₂^-

germylene anion

²B₁

C_2v

148

CH₃

Methyl radical

²A₁

D_3h

149

CH₃^-

methyl anion

¹A₁

C_3v

150

CH₃⁺

methyl cation

¹A₁^'

D_3h

151

SiH₃

Silyl radical

²A₁

C_3v

152

SiH₃^-

Silyl anion

¹A₁

C_3v

153

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

154

GeH₃

Germyl radical

²A₁

C_3v

155

GeH₃⁺

germyl cation

¹A₁^'

D_3h

156

CD₄

methane-d4

¹A₁

T_d

157

CH₂D₂

methane-d2

¹A₁

C_2v

158

CH₃D

methane-d

¹A₁

C_3v

159

CH₄

Methane

¹A₁

T_d

160

CH₄^-

Methane anion

²A₁

T_d

161

CH₄^-

Methane anion

²A₁

C_3v

162

CH₄⁺

Methane cation

²B₁

C_2v

163

CH₄⁺

Methane cation

²T₂

T_d

164

CH₄⁺

Methane cation

²B₂

D_2d

165

CHD₃

methane-d3

¹A₁

C_3v

166

SiH₂D₂

silane-d2

167

SiH₄

Silane

¹A₁

T_d

168

GeH₄

Germane

¹A₁

T_d

169

SiH₅⁺

Silane, protonated

170

Nitrogen atom

⁴S

K_h

171

N^-

Nitrogen atom anion

³S

K_h

172

N⁺

Nitrogen atom cation

³P

K_h

173

Phosphorus atom

⁴S

K_h

174

P^-

Phosphorus atom anion

³P

K_h

175

P⁺

Phosphorus atom cation

³P

K_h

176

Vanadium atom

⁴F

K_h

177

V⁺

Vanadium atom cation

⁵D

K_h

178

Arsenic atomic

⁴S

K_h

179

As^-

Arsenic anion

³P

K_h

180

As⁺

Arsenic cation

³P

K_h

181

Imidogen

³Σ^-

C_∞v

182

Imidogen

¹Σ⁺

C_∞v

183

NH^-

Imidogen anion

²Π

C_∞v

184

NH⁺

imidogen cation

²Π

C_∞v

185

phosphorus monohydride

³Σ^-

C_∞v

186

phosphorus monohydride

¹Δ

C_∞v

187

PH^-

phosphorus monohydride anion

²Π

C_∞v

188

PH⁺

phosphorus monohydride cation

²Π

C_∞v

189

AsH

Arsenic monohydride

³Σ

C_∞v

190

AsH

Arsenic monohydride

¹Σ

C_∞v

191

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

192

ND₂

Amidogen-d2

²B₁

C_2v

193

NH₂

Amino radical

²B₁

C_2v

194

NH₂^-

amino anion

¹A₁

C_2v

195

NH₂⁺

Amino cation

³B₁

C_2v

196

NH₂⁺

Amino cation

¹A₁

C_2v

197

PH₂

Phosphino radical

²B₁

C_2v

198

PH₂^-

Phosphino anion

¹A₁

C_2v

199

PH₂⁺

Phosphino cation

¹A₁

C_2v

200

AsH₂

Arsenic dihydride

²A₁

C_2v

201

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

202

ND₃

Ammonia-d3

¹A₁

C_3v

203

NH₃

Ammonia

¹A₁

C_3v

204

NH₃^-

Ammonia anion

²A₁

C_3v

205

NH₃⁺

ammonia cation

²A₂^"

D_3h

206

PH₃

Phosphine

¹A₁

C_3v

207

PH₃⁺

Phosphine cation

²A₁

C_3v

208

AsH₃

Arsine

¹A₁

C_3v

209

AsH₃⁺

Arsine cation

²A₁

C_3v

210

AsH₄⁺

Arsonium

211

NH₄

Ammonium radical

212

NH₄⁺

ammonium cation

¹A₁

T_d

213

PH₄

Phosphoranyl radical

214

PH₄⁺

phosphonium cation

215

Oxygen atom

³S

K_h

216

O^-

Oxygen atom anion

²P

K_h

217

O⁺

Oxygen atom cation

⁴S

K_h

218

Sulfur atom

³P

K_h

219

Sulfur atom

220

S^-

Sulfur atom anion

²P

K_h

221

S⁺

Sulfur atom cation

⁴S

K_h

222

Selenium atom

³P

K_h

223

Se^-

Selenium atom anion

²P

K_h

224

Se⁺

Selenium atom cation

⁴S

K_h

225

Hydroxyl-d

²Π

C_∞v

226

Hydroxyl radical

²Π

C_∞v

227

OH^-

hydroxide anion

¹Σ

C_∞v

228

OH⁺

hydoxyl cation

³Σ

C_∞v

229

OH⁺

hydoxyl cation

¹Σ

C_∞v

230

Mercapto-d

²Π

C_∞v

231

Mercapto radical

²Π

C_∞v

232

HS^-

mercapto anion

¹Σ

C_∞v

233

HS⁺

sulfur monohydride cation

³Σ

C_∞v

234

CrH

Chromium hydride

⁶Σ

C_∞v

235

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

236

HSe

Selenium monohydride

²Π

C_∞v

237

HSe^-

selenium monohydride anion

¹Σ

C_∞v

238

HSe⁺

selenium monohydride cation

³Σ

C_∞v

239

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

240

D₂O

Deuterium oxide

¹A₁

C_2v

241

H₂O

Water

¹A₁

C_2v

242

H₂O^-

water anion

²A₁

C_2v

243

H₂O^-

water anion

²A^'

C_s

244

H₂O⁺

water cation

²B₁

C_2v

245

HDO

Water-d1

¹A₁

C_2v

246

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

247

H₂S

Hydrogen sulfide

¹A₁

C_2v

248

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

249

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

250

H₂Se

Hydrogen selenide

¹A₁

C_2v

251

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

252

H₃O⁺

hydronium cation

¹A₁

C_3v

253

H₃S⁺

Sulfonium cation

¹A₁

C_3v

254

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

255

Fluorine atom

²P

K_h

256

F^-

Fluorine atom anion

¹S

K_h

257

F⁺

Fluorine atom cation

³S

K_h

258

F⁺

Fluorine atom cation

¹D

K_h

259

Chlorine atom

²P

K_h

260

Cl^-

Chlorine atom anion

¹S

K_h

261

Cl⁺

Chlorine atom cation

³P

K_h

262

Cl⁺

Chlorine atom cation

¹D

K_h

263

Bromine atom

²P

K_h

264

Br^-

Bromine atom anion

¹S

K_h

265

Br⁺

Bromine atom cation

³P

K_h

266

Iodine atom

²P

K_h

267

Hydrofluoric acid-d

¹Σ

C_∞v

268

Hydrogen fluoride

¹Σ

C_∞v

269

HF^-

hydrogen fluoride anion

²Σ

C_∞v

270

HF⁺

hydrogen fluoride cation

²Π

C_∞v

271

DCl

Hydrochloric acid-d

¹Σ

C_∞v

272

HCl

Hydrogen chloride

¹Σ

C_∞v

273

HCl^-

hydrogen chloride anion

²Σ

C_∞v

274

HCl⁺

hydrogen chloride cation

²Π

C_∞v

275

HBr

hydrogen bromide

¹Σ

C_∞v

276

HBr^-

hydrogen bromide anion

²Σ

C_∞v

277

HBr⁺

hydrogen bromide cation

²Π

C_∞v

278

Hydrogen iodide

¹Σ

C_∞v

279

HI⁺

Hydrogen iodide cation

280

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

281

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

282

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

283

H₂I⁺

Iodonium

284

Neon atom

¹S

K_h

285

Neon atom

286

Ne^-

Neon atom anion

²S

K_h

287

Ne⁺

Neon atom cation

²P

K_h

288

Argon atom

¹S

K_h

289

Ar^-

Argon atom anion

²S

K_h

290

Ar⁺

Argon atom cation

²P

K_h

291

Krypton atom

¹S

K_h

292

Kr⁺

Krypton cation

²P

K_h

293

HeLi⁺

Helium Lithium cation

294

NeH

neon hydrogen

²Σ

C_∞v

295

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

296

ArH⁺

Argon hydride cation

¹Σ

C_∞v

297

KrH⁺

Protonated Krypton

¹Σ

C_∞v

298

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

299

Li₂

Lithium diatomic

¹Σ_g

D_∞v

300

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

301

NaLi

lithium sodium

¹Σ

C_∞v

302

NaLi^-

lithium sodium anion

²Σ

C_∞v

303

NaLi⁺

lithium sodium cation

²Σ

C_∞v

304

LiK

Lithium Potassium

¹Σ

C_∞v

305

Na₂

Sodium diatomic

¹Σ_g

D_∞h

306

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

307

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

308

NaK

Sodium Potassium

¹Σ

C_∞v

309

NaK⁺

Sodium Potassium diatomic cation

310

K₂

Potassium diatomic

¹Σ_g

D_∞h

311

Cu₂

Copper diatomic

¹Σ_g

D_∞h

312

LiBe

Lithium Beryllium

²Σ

C_∞v

313

LiMg

Lithium magnesium

²Σ

C_∞v

314

NaBe

Sodium Beryllium

²Σ

C_∞v

315

NaMg

Sodium Magnesium

²Σ

C_∞v

316

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

317

Be₂

Beryllium diatomic

³Π_g

D_∞h

318

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

319

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

320

BeMg

Beryllium Magnesium

¹Σ

C_∞v

321

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

322

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

323

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

324

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

325

LiB

Lithium boride

³Π

C_∞v

326

LiAl

Lithium Aluminum

327

NaAl

Sodium aluminum

¹Σ

C_∞v

328

BeB

Beryllium monoboride

²Π

C_∞v

329

B₂

Boron diatomic

³Σ_g

D_∞h

330

B₂

Boron diatomic

¹Σ_g

D_∞h

331

B₂

Boron diatomic

⁵Σ_u

D_∞h

332

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

333

B₂⁺

Boron diatomic cation

²Π

D_∞h

334

BAl

Boron Aluminum

³Σ

C_∞v

335

Al₂

Aluminum diatomic

³Σ_g

D_∞h

336

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

337

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

338

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

339

BGa

Boron Gallium

³Σ

C_∞v

340

AlGa

Aluminum Gallium

³Σ

C_∞v

341

AlGa

Aluminum Gallium

¹Σ

C_∞v

342

Ga₂

Gallium diatomic

³P_iu

343

HBBH

Diborane(2)

³Σ_G

D_∞h

344

LiBH₄

Lithium borohydride

¹A₁

C_3v

345

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

346

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

347

B₂H₆

Diborane

¹A_g

D_2h

348

B₂H₆⁺

Diborane cation

349

Al₂H₆

dialane

¹A_G

D_2h

350

Ga₂H₆

digallane

¹A_G

D_2h

351

LiC

Lithium Carbide

⁴Σ

C_∞v

352

BeC

Beryllium Carbide

³Σ^-

C_∞v

353

BeC

Beryllium Carbide

354

CaC

Calcium monocarbide

355

boron monocarbide

⁴Σ^-

C_∞v

356

boron monocarbide

²Π

C_∞v

357

BC^-

boron monocarbide anion

³Π_u

C_∞v

358

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

359

BC⁺

boron monocarbide cation

³Σ

C_∞v

360

BC⁺

boron monocarbide cation

¹Σ

C_∞v

361

AlC

Aluminum carbide

⁴Σ

C_∞v

362

BSi

Boron silicide

⁴Σ

C_∞v

363

BSi

Boron silicide

²Σ

C_∞v

364

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

365

C₂

Carbon diatomic

³Π_u

D_∞h

366

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

367

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

368

C₂⁺

carbon diatomic cation

²Π

D_∞h

369

SiC

silicon monocarbide

³Σ

C_∞v

370

SiC

silicon monocarbide

¹Σ

C_∞v

371

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

372

SiC⁺

silicon monocarbide cation

²Π

C_∞v

373

Si₂

Silicon diatomic

³Σ_g

D_∞h

374

Si₂

Silicon diatomic

¹Σ_g

D_∞h

375

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

376

Si₂⁺

silcon diatomic cation

²Π

D_∞h

377

GeC

Germanium monocarbide

¹Σ

C_∞v

378

GeC

Germanium monocarbide

379

SiGe

Silicon Germanium

380

Ge₂

Germanium diatomic

³Σ_g

D_∞h

381

C₂H

Ethynyl radical

²Σ

C_∞v

382

C₂H^-

Ethynyl anion

¹Σ

C_∞v

383

C₂H⁺

Ethynyl cation

³Π

C_∞v

384

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

385

ZnCH₂

Zinc methylene

³B₁

C_2v

386

ZnCH₂

Zinc methylene

¹A₁

C_2v

387

ZnCH₂

Zinc methylene

¹A^'

C_s

388

C₂H₂

Acetylene

¹Σ_g

D_∞h

389

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

390

C₂H₂⁺

acetylene cation

391

CCH₂

vinylidene

¹A₁

C_2v

392

CCH₂

vinylidene

³B₂

C_2v

393

H₂CC^-

vinylidene anion

394

HCCH^-

acetylene anion

395

HCCH^-

acetylene anion

396

Si₂H₂

disilyne

397

Si₂H₂

disilyne

398

Si₂H₂

disilyne

399

Si₂H₂

disilyne

400

CH₃Li

methyl lithium

¹A₁

C_3v

401

CuCH₃

monomethyl copper

¹A₁

C_3v

402

ZnCH₃

Zinc monomethyl

²A₁

C_3v

403

CH₂BH

methyleneborane

¹A₁

C_2v

404

C₂H₃

vinyl

²A^'

C_s

405

C₂H₃^-

vinyl anion

¹A^'

C_s

406

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

407

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

408

C₂H₄

Ethylene

¹A_g

D_2h

409

C₂H₄^-

Ethylene anion

²B_2g

D_2h

410

C₂H₄^-

Ethylene anion

²A_g

C_2h

411

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

412

C₂H₄⁺

Ethylene cation

²B₃

D₂

413

CH₃CH

methylmethylene

³A^"

C_s

414

CH₂SiH₂

silaethylene

¹A₁

C_2v

415

Si₂H₄

Disilene

416

Si₂H₄

Disilene

417

Si₂H₄

Disilene

418

CH₃BH₂

methylborane

¹A^'

C_s

419

C₂H₅

Ethyl radical

²A^'

C_s

420

C₂H₅^-

Ethyl anion

¹A^'

C_s

421

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

422

C₂H₆

Ethane

¹A_1g

D_3d

423

C₂H₆

Ethane

¹A₁^'

D_3h

424

C₂H₆⁺

ethane cation

²B_g

C_2h

425

C₂H₆⁺

ethane cation

²A_g

C_i

426

CH₃SiH₃

methyl silane

¹A₁

C₃

427

Si₂H₆

disilane

¹E_u

D_3d

428

GeH₃CH₃

methyl germane

¹A₁

C_3v

429

C₂H₇⁺

Ethane, protonated

¹A

C₂

430

LiN

Lithium Nitride

³Σ

C_∞v

431

LiN

Lithium Nitride

¹Σ

C_∞v

432

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

433

LiP

Lithium monophosphide

434

LiP

Lithium monophosphide

435

BeN

Beryllium mononitride

⁴Σ

C_∞v

436

BeN

Beryllium mononitride

²Π

C_∞v

437

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

438

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

439

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

440

MgN

Magnesium Nitride

441

MgN

Magnesium Nitride

442

BN^-

boron nitride anion

²Σ

C_∞v

443

AlN^-

aluminum mononitride anion

²Σ

C_∞v

444

AlN⁺

aluminum mononitride cation

²Π

C_∞v

445

Boron monophosphide

³Π

C_∞v

446

Boron monophosphide

¹Σ

C_∞v

447

AlP

Aluminum monophosphide

³Σ

C_∞v

448

AlP

Aluminum monophosphide

³Π

C_∞v

449

AlP

Aluminum monophosphide

¹Σ

C_∞v

450

GaN

Gallium mononitride

³Π

C_∞v

451

GaN

Gallium mononitride

¹Σ

C_∞v

452

GaP

Gallium monophosphide

³Σ

C_∞v

453

GaP

Gallium monophosphide

¹Σ

C_∞v

454

GaAs

Gallium arsenide

³Π

455

GaAs

Gallium arsenide

¹Σ

456

boron nitride

³Π

C_∞v

457

boron nitride

¹Σ

C_∞v

458

BN⁺

boron nitride cation

²Π

C_∞v

459

AlN

Aluminum nitride

³Π_i

C_∞v

460

AlN

Aluminum nitride

¹Σ

C_∞v

461

Cyano radical

²Σ

C_∞v

462

CN^-

cyanide anion

¹Σ

C_∞v

463

CN⁺

Cyano cation

¹Σ

C_∞v

464

Carbon monophosphide

²Σ

C_∞v

465

CP^-

carbon monophosphide anion

¹Σ

C_∞v

466

CP⁺

carbon monophosphide cation

³Σ

C_∞v

467

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

468

SiN

Silicon nitride

²Σ

C_∞v

469

SiN^-

silicon mononitride anion

¹Σ

C_∞v

470

SiN⁺

silicon mononitride cation

³Π

C_∞v

471

SiP

Silicon monophosphide

²Π

C_∞v

472

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

473

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

474

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

475

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

476

N₂

Nitrogen diatomic

477

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

478

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

479

Phosphorus mononitride

¹Σ

C_∞v

480

PN^-

phosphorus nitride anion

²Π

C_∞v

481

PN⁺

phosphorus nitride cation

²Π

C_∞v

482

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

483

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

484

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

485

AsN

Arsenic mononitride

¹Σ

C_∞v

486

AsP

Arsenic monophosphide

¹Σ

C_∞v

487

As₂

Arsenic diatomic

¹Σ_g

D_∞h

488

HNB

hydrogen nitrogen boron

²Σ

C_∞v

489

HNC

hydrogen isocyanide

¹Σ

C_∞v

490

HCN

Hydrogen cyanide

¹Σ

C_∞v

491

HCN^-

Hydrogen cyanide anion

²A^'

C_s

492

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

493

HNC⁺

hydrogen isocyanide cation

494

HCP

Phosphaethyne

¹Σ

C_∞v

495

HCP⁺

Phosphaethyne cation

496

NNH

Dinitrogen monohydride

²A^'

C_s

497

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

498

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

499

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

500

LiNH₂

lithium amide

501

HBNH

Boranimine

¹Σ

C_∞v

502

CNH₂

Aminomethylidyne radical

²B₂

C_2v

503

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

504

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

505

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

506

HCNH

methyleneazane

²A^'

CS cis

507

HCNH

methyleneazane

²A^'

CS trans

508

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

509

H₂NN

Isodiazene

510

N₂H₂

(E)-diazene

¹A_g

C_2h

511

N₂H₂

(Z)-Diazene

¹A₁

C_2v

512

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

513

CH₂NH

Methanimine

¹A^'

C_s

514

CH₂NH⁺

Methanimine cation

515

CHNH₂

aminomethylene

516

CHNH₂⁺

Aminocarbene cation

517

CH₂PH

Phosphaethene

¹A^'

C_s

518

BH₂NH₂

Boranamine

519

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

520

N₂H₄

Hydrazine

¹A

C₂

521

N₂H₄⁺

hydrazine cation

²A_G

C_2h

522

P₂H₄

Diphosphine

¹A

C₂

523

CH₃NH₂

methyl amine

¹A^'

C_s

524

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

525

CH₃PH₂

Methyl phosphine

¹A^'

C_s

526

SiH₃NH₂

Silane, amino

527

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

528

BH₃PH₃

borane phosphine

529

BH₃NH₃

borane ammonia

¹A₁

C_3v

530

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

531

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

532

CH₃PH₃⁺

methyl phosphine, protonated

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

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

566

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

567

boron monoxide

²Σ

C_∞v

568

BO^-

boron monoxide anion

¹Σ

C_∞v

569

AlO

Aluminum monoxide

²Σ

C_∞v

570

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

571

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

572

boron sulfide

²Σ

C_∞v

573

BS^-

boron monosulfide anion

¹Σ

C_∞v

574

BS⁺

boron monosulfide cation

¹Σ

C_∞v

575

AlS

Aluminum sulfide

²Σ

C_∞v

576

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

577

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

578

ScO

Scandium monoxide

²Σ

C_∞v

579

GaO

Gallium monoxide

²Σ

C_∞v

580

GaS

Gallium monosulfide

581

BO⁺

boron monoxide cation

¹Σ

C_∞v

582

Carbon monoxide

¹Σ

C_∞v

583

Carbon monoxide

³Π

C_∞v

584

CO^-

carbon monoxide anion

²Π

C_∞v

585

CO⁺

carbon monoxide cation

²Σ

C_∞v

586

carbon monosulfide

¹Σ

C_∞v

587

CS^-

carbon monosulfide anion

²Π

C_∞v

588

CS⁺

carbon monosulfide cation

²Σ

C_∞v

589

SiO

Silicon monoxide

¹Σ

C_∞v

590

SiO^-

silicon monoxide anion

²Π

C_∞v

591

SiO⁺

silicon monoxide cation

²Σ

C_∞v

592

SiS

silicon monosulfide

¹Σ

C_∞v

593

SiS^-

silicon monosulfide anion

²Π

C_∞v

594

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

595

TiO

Titanium monoxide

³Δ

C_∞v

596

CSe

Carbon monoselenide

¹Σ

C_∞v

597

CSe^-

Carbon monoselenide anion

²Π

C_∞v

598

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

599

GeO

Germanium monoxide

¹Σ

C_∞v

600

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

601

GeS

Germanium monosulfide

¹Σ

C_∞v

602

SiSe

Silicon Monoselenide

603

SiSe⁺

Silicon Monoselenide cation

604

GeSe

Germanium monoselenide

605

Nitric oxide

²Π

C_∞v

606

NO^-

nitric oxide anion

³Σ

C_∞v

607

NO^-

nitric oxide anion

¹Δ

C_∞v

608

NO⁺

nitric oxide cation

¹Σ

C_∞v

609

Mononitrogen monosulfide

²Π

C_∞v

610

NS^-

nitrogen sulfide anion

³Σ

C_∞v

611

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

612

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

613

Phosphorus monoxide

²Π

C_∞v

614

PO^-

phosphorus monoxide anion

³Σ

C_∞v

615

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

616

phosphorus sulfide

²Σ

C_∞v

617

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

618

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

619

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

620

Vanadium monoxide

⁴Σ^-

621

AsO

Arsenic monoxide

²Π

C_∞v

622

NSe

Nitrogen monoselenide

²Π

C_∞v

623

AsS

Arsenic monosulfide

²Π

C_∞v

624

PSe

Phosphorus monoselenide

²Π

C_∞v

625

AsSe

Arsenic monoselenide

²Π

C_∞v

626

O₂

Oxygen diatomic

³Σ_g

D_∞h

627

O₂

Oxygen diatomic

¹Δ_g

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

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

661

HCO

Formyl radical

²A^'

C_s

662

HCO^-

formyl anion

¹A^'

C_s

663

HCO⁺

Formyl cation

¹Σ

C_∞v

664

HCS

Thioformyl radical

²A^'

C_s

665

HCS^-

Thioformyl anion

¹A^'

C_s

666

HCS⁺

Thioformyl cation

¹Σ

C_∞v

667

HNO

Nitrosyl hydride

¹A^'

C_s

668

HNO^-

Nitrosyl hydride anion

²A^"

C_s

669

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

670

NOH

Hydroxyimidogen

³A^"

C_s

671

NOH⁺

O-protonated nitric oxide

²A^'

C_s

672

HNS

Sulfur imide

¹A^'

C_s

673

HNS^-

Sulfur imide anion

²A

C_s

674

HO₂

Hydroperoxy radical

²A^"

C_s

675

HO₂^-

Hydroperoxy anion

¹A^'

C_s

676

HO₂⁺

Hydroperoxy cation

³A^"

C_s

677

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

678

HSO⁺

Sulfur Monoxide, S-protonated

679

SOH

Sulfur Hydroxide

680

SOH⁺

Sulfur Monoxide, protonated

681

HS₂

Thiosulfeno radical

²A^"

C_s

682

H₂CO

Formaldehyde

¹A₁

C_2v

683

H₂CO^-

formaldehyde anion

²A^'

C_s

684

H₂CO^-

formaldehyde anion

685

H₂CO⁺

formaldehyde cation

²B₂

C_2v

686

HOCH

hydroxycarbene

¹A^'

CS trans

687

HOCH

hydroxycarbene

¹A^'

CS cis

688

H₂CS

Thioformaldehyde

¹A₁

C_2v

689

H₂CS^-

thioformaldehyde anion

690

H₂CS^-

thioformaldehyde anion

691

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

692

H₂CSe

Selenoformaldehyde

693

H₂NO

nitroxide

²B₁

C_2v

694

H₂NO

nitroxide

²A^'

C_s

695

H₂O₂

Hydrogen peroxide

¹A

C₂

696

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

697

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

698

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

699

H₂OO

water oxide

700

HOSH

hydrogen thioperoxide

701

H₂S₂

Disulfane

¹A

C₂

702

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

703

H₂Se₂

hydrogen diselenide

704

CH₂OH

Hydroxymethyl radical

²A

C₁

705

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

706

CH₃O

Methoxy radical

²A^'

C₁

707

CH₃O^-

methoxy anion

¹A₁

C_3v

708

CH₃O⁺

Methoxy cation

³A₁

C_3v

709

CH₃S

thiomethoxy

²A^'

C_3v

710

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

711

NH₂OH

hydroxylamine

¹A^'

C_s

712

NH₂OH⁺

Hydroxylamine cation

713

NH₃O

Ammonia Oxide

¹A₁

C_3v

714

H₂POH

Phosphinous acid

¹A₁^'

CS trans

715

H₂POH

Phosphinous acid

¹A₁^'

CS cis

716

H₃PO

Phosphine oxide

¹A₁

C_3v

717

NH₂SH

Thiohydroxylamine

718

NH₂SH

Thiohydroxylamine

719

NH₃S

sulfidoazane

720

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

721

CH₃OH

Methyl alcohol

¹A^'

C_s

722

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

723

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

724

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

725

CH₃OH⁺

Methyl alcohol cation

²A

C₁

726

CH₃SH

Methanethiol

¹A^'

C_s

727

CH₃SH⁺

Methanethiol cation

²A^"

C_s

728

SiH₃OH

silanol

729

CH₃SeH

Methane selenol

¹A^'

C_s

730

NH₂OH₂⁺

protonated hydroxylamine

731

NH₃OH⁺

N-protonated hydroxylamine

732

H₂OH₂O

water dimer

¹A^'

C_s

733

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

734

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

735

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

736

LiF

lithium fluoride

¹Σ

C_∞v

737

LiCl

lithium chloride

¹Σ

C_∞v

738

LiCl^-

lithium chloride anion

²Σ

C_∞v

739

LiCl⁺

lithium chloride cation

²Π

C_∞v

740

NaF

sodium fluoride

¹Σ

C_∞v

741

NaF^-

sodium fluoride anion

²Σ

C_∞v

742

NaF⁺

sodium fluoride cation

²Σ

C_∞v

743

Potassium Fluoride

¹Σ

C_∞v

744

NaCl

Sodium Chloride

¹Σ

C_∞v

745

NaCl^-

sodium chloride anion

²Σ

C_∞v

746

NaCl⁺

sodium chloride cation

²Π

C_∞v

747

KCl

Potassium Chloride

¹Σ

C_∞v

748

CuF

Copper monofluoride

¹Σ

C_∞v

749

LiBr

Lithium Bromide

¹Σ

C_∞v

750

LiBr^-

lithium bromide anion

²Σ

C_∞v

751

LiBr⁺

lithium bromide cation

²Π

C_∞v

752

CuCl

Copper monochloride

¹Σ

C_∞v

753

NaBr

Sodium Bromide

¹Σ

C_∞v

754

NaBr^-

sodium bromide anion

²Σ

C_∞v

755

NaBr⁺

sodium bromide cation

²Π

C_∞v

756

KBr

Potassium Bromide

¹Σ

C_∞v

757

LiI

Lithium Iodide

758

NaI

Sodium Iodide

759

LiF^-

lithium fluoride anion

²Σ

C_∞v

760

LiF⁺

lithium fluoride cation

²Π

C_∞v

761

BeF

Beryllium monofluoride

²Σ

C_∞v

762

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

763

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

764

BeCl

beryllium monochloride

²Σ

C_∞v

765

MgF

Magnesium monofluoride

²Σ

C_∞v

766

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

767

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

768

CaF

Calcium monofluoride

²Σ

C_∞v

769

MgCl

magnesium monochloride

²Σ

C_∞v

770

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

771

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

772

CaCl

calcium monochloride

²Σ

C_∞v

773

TiCl

Titanium Monochloride

⁴Σ

C_∞v

774

ZnF

Zinc monofluoride

²Σ

C_∞v

775

ZnCl

Zinc monochloride

²Σ

C_∞v

776

CaBr

Calcium monobromide

777

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

778

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

779

Boron monofluoride

¹Σ

C_∞v

780

BF^-

Boron monofluoride anion

²Π

C_∞v

781

BF⁺

Boron monofluoride cation

²Σ

C_∞v

782

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

783

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

784

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

785

BCl

boron monochloride

¹Σ

C_∞v

786

BCl^-

boron monochloride anion

²Π

C_∞v

787

BCl⁺

boron monochloride cation

²Σ

C_∞v

788

AlCl

Aluminum monochloride

¹Σ

C_∞v

789

AlCl^-

aluminum monochloride anion

²Π

C_∞v

790

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

791

ScF

Scandium monofluoride

¹Σ

C_∞v

792

BBr

Boron monobromide

¹Σ

C_∞v

793

GaF

Gallium monofluoride

¹Σ

C_∞v

794

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

795

AlBr

Aluminum monobromide

796

GaCl

Gallium monochloride

¹Σ_G

C_∞v

797

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

798

GaBr

Gallium monobromide

799

Fluoromethylidyne

²Π

C_∞v

800

CF^-

carbon monofluoride anion

³Σ

C_∞v

801

CF^-

carbon monofluoride anion

¹Σ

C_∞v

802

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

803

CCl

carbon monochloride

²Π

C_∞v

804

CCl^-

carbon monochloride anion

³Σ

C_∞v

805

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

806

SiF

silicon monofluoride

²Π

C_∞v

807

SiF^-

silicon monofluoride anion

³Σ

C_∞v

808

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

809

SiCl

Clorosilylidyne

²Π

C_∞v

810

SiCl^-

silicon monochloride anion

³Σ

C_∞v

811

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

812

CBr

Carbon monobromide

²Π

C_∞v

813

GeF

Germanium monofluoride

²Π

C_∞v

814

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

815

GeCl

Germanium monochloride

²Π

C_∞v

816

GeCl⁺

Germanium monochloride cation

817

SiBr

Silicon monobromide

²Π

C_∞v

818

SiBr⁺

Silicon monobromide cation

819

nitrogen fluoride

³Σ

C_∞v

820

nitrogen fluoride

¹Σ

C_∞v

821

NF^-

nitrogen monofluorine anion

²Π

C_∞v

822

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

823

NCl

nitrogen monochloride

³Σ

C_∞v

824

NCl

nitrogen monochloride

¹Σ

C_∞v

825

NCl^-

nitrogen monochloride anion

²Π

C_∞v

826

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

827

phosphorus monofluoride

³Σ

C_∞v

828

phosphorus monofluoride

¹Δ

C_∞v

829

PF^-

phosphorus monofluoride anion

²Π

C_∞v

830

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

831

PCl

phosphorus chloride

³Σ

C_∞v

832

PCl

phosphorus chloride

¹Σ

C_∞v

833

PCl^-

phosphorus monochloride anion

²Π

C_∞v

834

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

835

AsF

Arsenic monofluoride

³Σ

C_∞v

836

AsF

Arsenic monofluoride

¹Δ

C_∞v

837

NBr

nitrogen monobromide

³Σ^-

C_∞v

838

AsCl

Arsenic monochloride

³Σ

C_∞v

839

PBr

Phosphorus monobromide

840

Oxygen monofluoride

²Π

C_∞v

841

FO^-

flourine oxide anion

¹Σ

C_∞v

842

FO⁺

fluorine monoxide cation

³Σ

C_∞v

843

ClO

Monochlorine monoxide

²Π

C_∞v

844

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

845

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

846

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

847

Monosulfur monofluoride

²Π

C_∞v

848

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

849

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

850

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

851

SCl

sulfur monochloride

²Π

C_∞v

852

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

853

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

854

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

855

BrO

Bromine monoxide

²Π

C_∞v

856

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

857

BrO⁺

Bromine monoxide cation

858

SeF

Selenium monofluoride

²Π

C_∞v

859

SBr

Sulfur monobromide radical

860

SBr⁺

Sulfur monobromide cation

861

SeCl

Selenium monochloride

²Π

C_∞v

862

SeBr

Selenium monobromide

863

BrCl

Bromine monochloride

¹Σ

C_∞v

864

F₂

Fluorine diatomic

¹Σ_g

D_∞h

865

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

866

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

867

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

868

ClF^-

clorine monofluoride anion

²Σ

C_∞v

869

ClF⁺

clorine monofluoride cation

²Π

C_∞v

870

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

871

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

872

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

873

BrF

Bromine monofluoride

¹Σ

C_∞v

874

BrF^-

bromine fluoride anion

²Σ

C_∞v

875

BrF⁺

bromine fluoride cation

²Π

C_∞v

876

BrCl^-

bromine chloride anion

²Σ

C_∞v

877

BrCl⁺

bromine chloride cation

²Π

C_∞v

878

Iodine monofluoride

¹Σ

C_∞v

879

Br₂

Bromine diatomic

¹Σ_g

D_∞h

880

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

881

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

882

ICl

Iodine monochloride

¹Σ

C_∞v

883

IBr

Iodine monobromide

¹Σ

C_∞v

884

I₂

Iodine diatomic

¹Σ_g

D_∞h

885

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

886

HCF

Fluoromethylene

¹A^'

C_s

887

HCF

Fluoromethylene

³A^"

C_s

888

HCCl

Chloromethylene

¹A^'

C_s

889

HCCl

Chloromethylene

³A^"

C_s

890

HSiF

fluorosilylene

891

HSiCl

Chlorosilylene

892

HSiBr

monobromosilylene

893

CHBr

bromomethylene

¹A^'

C_s

894

CHBr

bromomethylene

³A^"

C_s

895

HOF

Hypofluorous acid

¹A^'

C_s

896

DOCl

Hypochlorous acid-d

¹A^'

C_s

897

HOCl

hypochlorous acid

¹A^'

C_s

898

HOCl⁺

hypochlorous acid cation

899

HOBr

Hypobromous acid

¹A^'

C_s

900

HOBr⁺

Hypobromous acid cation

²A^"

C_s

901

F₂H⁺

Fluorine, protonated

¹A^'

C_s

902

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

903

ClFH⁺

Chlorine fluoride, F-protonated

904

FClH⁺

Chlorine fluoride, Cl-protonated

905

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

906

CH₂Br

bromomethyl radical

²A^'

C_s

907

CH₂Br

bromomethyl radical

908

CH₂F

fluoromethyl radical

²A

C_s

909

CH₂F⁺

fluoromethyl cation

910

CH₂Cl⁺

chloromethyl cation

911

CH₂Cl

chloromethyl radical

²A^'

C_s

912

CH₂Cl

chloromethyl radical

²B₁

C_2v

913

NH₂F

monofluoroamine

¹A^'

C_s

914

NH₂Cl

chloramine

¹A^'

C_s

915

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

916

CH₃F⁺

methyl fluoride cation

917

CD₃F

methylfluoride-d3

¹A₁

C_3v

918

CH₃F

Methyl fluoride

¹A₁

C_3v

919

CD₃Cl

methyl chloride d3

¹A₁

C_3v

920

CH₃Cl

Methyl chloride

¹A₁

C_3v

921

CH₃Cl⁺

Methyl chloride cation

922

SiH₃F

monofluorosilane

¹A₁

C_3v

923

SiH₃Cl

chlorosilane

¹A₁

C₁

924

CH₃Br

methyl bromide

¹A₁

C_3v

925

GeH₃F

monofluorogermane

926

GeH₃Cl

monochlorogermane

927

SiH₃Br

bromosilane

¹A₁

C_3v

928

CH₃I

methyl iodide

¹A₁

C_3v

929

NH₃Cl⁺

protonated monochloroammonia

930

CH₃ClH⁺

methyl chloride, protonated

931

NH₄Cl

Ammonium chloride

932

LiNe⁺

Lithium Neon cation

933

Ne₂

Neon diatomic

¹Σ_g

D_∞h

934

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

935

Ar₂

Argon diatomic

¹S_g

D_∞h

936

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

937

Li₃

Lithium trimer

²B₂

C_2v

938

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

939

C₃

carbon trimer

¹Σ_g

D_∞h

940

C₃

carbon trimer

¹A₁

C_2v

941

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

942

SiC₂

Silicon dicarbide

943

C₃H₃

cyclopropenyl radical

²A^'

C_s

944

C₃H₃

Propargyl radical

²B₁

C_s

945

C₃H₃^-

Propargyl anion

¹A^'

C_s

946

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

947

C₃H₄

cyclopropene

¹A₁

C_2v

948

CH₂CCH₂

allene

¹A₁

D_2d

949

CH₃CCH

propyne

¹A^'

C_3v

950

C₃H₅

Allyl radical

²A₂

C_2v

951

C₃H₅⁺

Allyl cation

¹A₁

C_2v

952

CH₃CHCH

1-propenyl radical

²A^'

C_s

953

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

954

C₃H₆

Cyclopropane

¹A₁^'

D_3h

955

CH₂CHCH₃

Propene

¹A^'

C_s

956

C₃H₇

n-Propyl radical

²A^"

C₁

957

C₃H₇⁺

cyclopropane, protonated

958

CH₃CHCH₃

Isopropyl radical

²A

C₂

959

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

960

C₃H₈

Propane

¹A₁

C_2v

961

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

962

Si₃H₈

trisilane

963

LiCN

lithium cyanide

¹Σ

C*V LiCN

964

LiCN

lithium cyanide

¹A^'

C_s

965

LiCN

lithium cyanide

¹Σ

C*V LiNC

966

NaCN

Sodium Cyanide

¹Σ

C_∞v

967

NaCN

Sodium Cyanide

¹A

C_s

968

NaCN

Sodium Cyanide

¹Σ

C_∞v

969

KCN

Potassium cyanide

¹Σ

C_∞v

970

KCN

Potassium cyanide

¹Σ

C_∞v

971

KCN

Potassium cyanide

¹A^'

C_s

972

ZnCN

Zinc monocyanide

²Σ

C_∞v

973

ZnNC

Zinc isocyanide

²Σ

C_∞v

974

AlCN

Aluminum monocyanide

975

AlNC

Aluminum isocyanide

976

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

977

CNN

Diazocarbene

978

NCN

Cyanoimidogen

³Σ_g

D_∞h

979

NCN

Cyanoimidogen

¹Σ_g

D_∞h

980

N₃

azide radical

²Π_g

D_∞h

981

N₃^-

azide anion

¹Σ_G

D_∞h

982

N₃⁺

azide cation

³Σ_g

D_∞h

983

N₃⁺

azide cation

³Σ

C_∞v

984

HCCN

cyanomethylene

³A^"

C_s

985

HCCN

cyanomethylene

³Σ

C_∞v

986

HCCN

cyanomethylene

987

HN₃

hydrogen azide

¹A^'

C_s

988

HN₃⁺

Hydrazoic acid cation

989

HNCNH

diiminomethane

¹A

C₂

990

CH₂N₂

diazirine

¹A₁

C_2v

991

CH₂NN

diazomethane

¹A₁

C_2v

992

NH₂CN

cyanamide

¹A^'

C_s

993

NH₂CN

cyanamide

¹A₁

C_2v

994

HNNNH⁺

1,2-Triazadienium

995

NH₂NN⁺

hydrazoic acid, protonated

996

CH₃CN

Acetonitrile

¹A₁

C_3v

997

CH₃CN^-

acetonitrile anion

²E

C_3v

998

CH₃CN^-

acetonitrile anion

²A^'

C_s

999

CH₃CN⁺

Acetonitrile cation

²E

C_3v

1000

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

1001

CH₃NC

methyl isocyanide

¹A₁

C_3v

1002

CHNCH₂

2H-Azirine

1003

CHNHCH

1H-Azirine

1004

H₂CCNH

Ethenimine

1005

H₂CNCH

methyleneaminomethylene

1006

HCCNH₂

Ethynamine

1007

HCNCH₂⁺

2H-Azirine cation

1008

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

1009

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

1010

NH₂CNH⁺

cyanamide, cn protonated

1011

NH₃CN⁺

cyanamide, amine protonated

1012

CH₂CHNH

vinylazine

²A^"

CS cis

1013

CH₂CHNH

vinylazine

²A^"

CS trans

1014

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1015

NHCHNH₂

aminomethanimine

¹A

C₁

1016

C₂H₅N

Aziridine

¹A^'

C₁

1017

CH₂CHNH₂

aminoethene

¹A

C₁

1018

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1019

CH₃CHNH

ethanimine

¹A^'

CS NH up

1020

CH₃CHNH

ethanimine

¹A^'

CS NH down

1021

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1022

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1023

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1024

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1025

CH₃CH₂NH₂

Ethylamine

1026

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1027

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1028

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1029

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1030

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1031

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1032

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1033

Li₂S

dilithium sulfide

¹A₁

C_2v

1034

Na₂O

disodium monoxide

¹Σ_g

Linear

1035

Na₂O

disodium monoxide

¹A₁

C_2v

1036

Na₂S

Sodium sulfide

1037

Na₂S

Sodium sulfide

1038

LiO₂

Lithium dioxide

1039

NaO₂

Sodium superoxide

1040

CCO

Dicarbon monoxide

³Σ

C_∞v

1041

CCO

Dicarbon monoxide

¹Π

C_∞v

1042

CNO^-

fulminate

¹Σ

C_∞v

1043

NCO

isocyanato radical

²Π

C_∞v

1044

NCO^-

cyanate

¹Σ

C_∞v

1045

SCN

thiocyanato radical

²Π

C_∞v

1046

SCN^-

thiocyanide anion

¹Σ

C_∞v

1047

BO₂

Boron dioxide

²A^'

D_∞h

1048

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1049

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1050

N₂O

Nitrous oxide

¹Σ

C_∞v

1051

N₂O^-

Nitrous oxide anion

²A^'

C_s

1052

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1053

NNS

Nitrogen sulfide

¹Σ

C_∞v

1054

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1055

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1056

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1057

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1058

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1059

OCS

Carbonyl sulfide

¹Σ

C_∞v

1060

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1061

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1062

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1063

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1064

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1065

TiO₂

Titanium dioxide

¹A₁

C_2v

1066

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1067

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1068

OCSe

Carbonyl selenide

¹Σ

C_∞v

1069

SCSe

Carbon sulfide selenide

1070

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1071

CSe₂

Carbon diselenide

¹A₁

D_∞h

1072

NO₂

Nitrogen dioxide

²A₁

C_2v

1073

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1074

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1075

NSO

sulfinyl amidogen

1076

PO₂

Phosphorus dioxide

²A₁

C_2v

1077

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1078

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1079

SNO

Nitrogen oxide sulfide

1080

AsO₂

Aresenic dioxide

²A₁

C_2v

1081

O₃

Ozone

¹A₁

C_s

1082

O₃^-

Ozone anion

²B₁

C_2v

1083

O₃⁺

Ozone cation

²A₁

C_2v

1084

SO₂

Sulfur dioxide

¹A₁

C_2v

1085

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1086

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1087

SSO

Disulfur monoxide

¹A^'

C_s

1088

S₃

Sulfur trimer

¹A₁

C_2v

1089

S₃

Sulfur trimer

1090

S₃^-

Sulfur trimer anion

²B₁

C_2v

1091

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1092

SeO₂

Selenium dioxide

¹A₁

C_2v

1093

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1094

HCCO

ketenyl radical

²Π

C_∞v

1095

HCCO

ketenyl radical

²A^"

C_s

1096

HCNO

fulminic acid

¹Σ

C_∞v

1097

HCNO

fulminic acid

¹A^'

C_s

1098

HNCO

Isocyanic acid

¹A^'

C_s

1099

HOCN

cyanic acid

¹A^'

C_s

1100

HNCS

Isothiocyanic acid

1101

HSCN

thiocyanic acid

¹A^'

C_s

1102

HCO₂^-

formate anion

¹A₁

C_2v

1103

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1104

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1105

HCOO

formate neutral radical

²A^'

C_s

1106

HOCO

Hydrocarboxyl radical

¹A^'

cis

1107

HOCO

Hydrocarboxyl radical

¹A^'

trans

1108

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1109

HNO₂

Nitrous acid

¹A^'

C_s

1110

HNO₂⁺

nitrous acid cation

²A^'

C_s

1111

O₃H⁺

protonated ozone

¹A^'

C_s

1112

O₃H⁺

protonated ozone

1113

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1114

C₂H₂O

Oxirene

¹A₁

C_2v

1115

CH₂CO

Ketene

¹A₁

C_2v

1116

CH₂CO⁺

Ketene cation

²B₁

C_2v

1117

HCCOH

ethynol

¹A^'

C_s

1118

CH₂CS

Thioketene

1119

Be(OH)₂

Beryllium hydroxide

1120

Be(OH)₂

Beryllium hydroxide

1121

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1122

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1123

NH₂NO

Nitrosamide

¹A

C₁

1124

CH₂O₂

Dioxirane

¹A₁

C_2v

1125

H₂COO

Dioxymethyl radical

²A^'

C_s

1126

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1127

HCOOH

Formic acid

¹A^'

C_s

1128

HCOOH

Formic acid

1129

H₂O₃

Hydrogen trioxide

¹A

C₂

1130

HSSSH

trisulfane

¹A

C₂

1131

HSSSH

trisulfane

¹A^'

C_s

1132

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1133

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1134

BH₃CO

Borane carbonyl

¹A₁

C_3v

1135

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1136

CH₂CHO

Vinyloxy radical

²A^"

C_s

1137

CH₂COH⁺

ketene, protonated

1138

CH₃CO

Acetyl radical

²A^'

C_s

1139

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1140

CH₂NOH

formaldoxime

¹A^'

C_s

1141

CH₃NO

nitrosomethane

¹A^'

C_s

1142

CHONH₂

formamide

¹A^'

Planar

1143

CHONH₂

formamide

¹A

Non-Planar

1144

CNOH₃

1,2-oxaziridine

¹A

C₁

1145

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1146

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1147

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1148

CHSNH₂

thioformamide

1149

NHCHSH

Methanimidothioic acid

1150

CH₂OOH

CH2OOH radical

²A

C₁

1151

CH₃OO

methylperoxy radical

²A^"

C_s

1152

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1153

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1154

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1155

C₂H₄O⁺

ethylene oxide cation

1156

CH₂CHOH

ethenol

¹A^'

C_s

1157

CH₃CHO

Acetaldehyde

¹A^'

C_s

1158

CH₃CHO⁺

acetaldehyde cation

1159

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1160

C₂H₄S

Thiirane

¹A₁

C_2v

1161

CH₂CHSH

Ethenethiol

1162

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1163

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1164

NH₂CHOH⁺

Formamide, O-protonated

1165

CH₂(OH)₂

methanediol

¹A

C₂

1166

CH₃OOH

Methyl peroxide

¹A

C₁

1167

CH₃SSH

Hydrogen methyl disulfide

1168

HSCH₂SH

Methanedithiol

1169

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1170

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1171

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1172

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1173

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1174

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1175

CH₃OCH₂

methoxymethyl radical

²A

C₁

1176

NH₂CH₂OH

aminomethanol

1177

CH₃CH₂OH

Ethanol

¹A^'

C_s

1178

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1179

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1180

CH₃CH₂SH

ethanethiol

¹A

C₁

1181

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1182

CH₃SCH₃⁺

dimethyl sulfide cation

1183

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1184

CuF₂

Copper difluoride

²Π_g

D_∞h

1185

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1186

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1187

FCN

Cyanogen fluoride

¹Σ

C_∞v

1188

ClCN

chlorocyanogen

¹Σ

C_∞v

1189

BrCN

Cyanogen bromide

¹Σ

C_∞v

1190

ICN

Cyanogen iodide

¹Σ

C_∞v

1191

FBO

Boron monofluoride monoxide

1192

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1193

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1194

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1195

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1196

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1197

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1198

BeBr₂

Beryllium bromide

1199

CaBr₂

Calcium dibromide

1200

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1201

FCO

Carbonyl fluoride

²A^'

C_s

1202

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1203

ClCO

carbonyl monochloride

²A^'

C_s

1204

BF₂

Boron difluoride radical

²A₁

C_2v

1205

FNO

Nitrosyl fluoride

¹A^'

C_s

1206

ClNO

Nitrosyl chloride

¹A^'

C_s

1207

FNS

Thionitrosyl fluoride

¹A^'

C_s

1208

FSN

Thiazyl fluoride

¹A^'

C_s

1209

OPCl

Phosphorus oxychloride

1210

BrNO

Nitrosyl bromide

¹A^'

C_s

1211

CF₂

Difluoromethylene

¹A₁

D_∞h

1212

CF₂

Difluoromethylene

³B₁

C_2v

1213

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1214

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1215

CFCl

chlorofluoromethylene

¹A^'

C_s

1216

SiF₂

Silicon difluoride

¹A₁

C_2v

1217

SiF₂

Silicon difluoride

³B₁

C_2v

1218

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1219

CCl₂

dichloromethylene

¹A₁

C_2v

1220

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1221

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1222

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1223

GeF₂

Germanium difluoride

¹A₁

C_2v

1224

GeCl₂

Germanium dichloride

¹A₁

C_2v

1225

CBr₂

dibromomethylene

¹A₁

C_2v

1226

CBr₂

dibromomethylene

³B₁

C_2v

1227

FOO

Dioxygen monofluoride radical

²A^"

C_s

1228

FOO⁺

Fluorine dioxide cation

1229

ClOO

chloroperoxy radical

²A^"

C_s

1230

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1231

OClO

Chlorine dioxide

²B₁

D_∞h

1232

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1233

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1234

ClSO

Sulfur chloride oxide

²A^"

C_s

1235

ClS₂

Sulfur chloride

²A^"

C_s

1236

BrOO

Bromine dioxide

1237

OBrO

Bromine dioxide radical

²B₁

C_2v

1238

NF₂

Difluoroamino radical

²B₁

C_2v

1239

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1240

PF₂

Phosphorus difluoride

1241

PF₂⁺

Phosphorus difluoride cation

1242

FClO

chlorosyl fluoride

¹A^'

C_s

1243

F₂O

Difluorine monoxide

¹A₁

C_2v

1244

ClOF

Chlorine hypofluorite

¹A^'

C_s

1245

SF₂

sulfur difluoride

¹A₁

C_2v

1246

SF₂^-

sulfur difluoride anion

²A^'

C_s

1247

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1248

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1249

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1250

SCl₂

Sulfur dichloride

¹A₁

C_2v

1251

SeF₂

Selenium difluoride

1252

BrOCl

Bromine hypochlorite

¹A^'

C_s

1253

SeCl₂

Selenium Dichloride

1254

SBr₂

Sulfur dibromide

1255

SeBr₂

Selenium dibromide

1256

BrOBr

Bromine oxide

¹A₁

C_2v

1257

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1258

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1259

Br₃^-

tribromide anion

1260

SFCl

Sulfur chloride fluoride

1261

HCCF

Fluoroacetylene

¹Σ

C_∞v

1262

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1263

HCCCl

Chloroacetylene

¹Σ

C_∞v

1264

HCCBr

bromoacetylene

¹Σ

C_∞v

1265

HFCO

formyl fluoride

¹A^'

C_s

1266

HFCO⁺

formyl fluoride cation

²A^'

C_s

1267

COHCl

Formyl chloride

¹A^'

C_s

1268

COHBr

Formyl bromide

¹A^'

C_s

1269

BHF₂

Difluoroborane

¹A₁

C_2v

1270

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1271

CHCl₂

dichloromethyl radical

²B₁

C_2v

1272

CHCl₂

dichloromethyl radical

²A^'

C_s

1273

CHF₂

difluoromethyl radical

²A

C_s

1274

CHF₂⁺

difluoromethyl cation

1275

CHFCl

Chlorofluoromethyl radical

1276

CHFCl⁺

Chlorofluoromethyl cation

1277

CHCl₂⁺

dichloromethyl cation

1278

CHBr₂

dibromomethyl radical

1279

HOClO

Chlorous acid

¹A

C₁

1280

NHF₂

difluoramine

1281

NHCl₂

dichloroamine

1282

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1283

CH₂FCl

fluorochloromethane

¹A^'

C_s

1284

SiH₂F₂

difluorosilane

1285

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1286

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1287

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1288

CH₂FI

fluoroiodomethane

1289

CH₂Br₂

dibromomethane

¹A₁

C_2v

1290

CH₂I₂

Diiodomethane

1291

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1292

CH₃MgBr

Methyl Magnesium Bromide

1293

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1294

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1295

C₂H₃Br

vinyl bromide

¹A^'

C_s

1296

CH₂FOH

fluoromethanol

1297

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1298

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1299

CHClCH₃

1-chloroethyl radical

²A

C₁

1300

C₂H₅F

fluoroethane

¹A^'

C_s

1301

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1302

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1303

C₂H₅I

Ethyl iodide

1304

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1305

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1306

C₄

Carbon tetramer

³Σ_g

D_∞h

1307

C₄

Carbon tetramer

1308

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1309

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1310

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1311

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1312

C₄H₄

cyclobutadiene

¹A_g

D_2h

1313

C₄H₄

Tetrahedrane

1314

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1315

C₄H₆

1-Methylcyclopropene

¹A

C₁

1316

C₄H₆

Cyclobutene

¹A₁

C_2v

1317

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1318

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1319

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1320

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1321

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1322

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1323

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1324

C₄H₈

methylcyclopropane

¹A^'

C_s

1325

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1326

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1327

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1328

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1329

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1330

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1331

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1332

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1333

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1334

Li₃N

trilithium nitride

¹A^'

D_3h

1335

Li₃N

trilithium nitride

¹A₁

C_3v

1336

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1337

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1338

P₄

Phosphorus tetramer

¹A₁

T_d

1339

As₄

Arsenic tetramer

¹A₁

T_d

1340

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1341

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1342

H₂CNCN

cyanamide, methylene

1343

HNCCNH

Ethenediimine

1344

C₃H₃N

acrylonitrile

¹A^'

C_s

1345

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1346

CH₃N₃

methyl azide

¹A^'

C_s

1347

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1348

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1349

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1350

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1351

CH₅N₃

Guanidine

¹A

C₁

1352

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1353

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1354

H₂NCHCHNH₂

diaminoethylene

1355

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1356

CH₆N₃⁺

guanidinium

¹A₁

D₃

1357

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1358

CH₇N₃

triaminomethane

1359

C₄H₈

cyclobutane

¹A₁

D_2d

1360

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1361

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1362

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1363

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1364

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1365

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1366

N(SiH₃)₃

trisilylamine

1367

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1368

(CH₃)₃NH⁺

protonated trimethyl amine

1369

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1370

Na₂O₂

disodium dioxide

1371

K₂O₂

dipotassium dioxide

1372

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1373

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1374

ONNO

NO dimer

¹A_g

trans C2H

1375

ONNO

NO dimer

¹A₁

cis C2V

1376

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1377

CO₃^--

carbonate

¹A₁^'

D_3h

1378

CS₃^--

Carbonotrithioate

1379

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1380

NO₃^-

nitrate anion

¹A₁^'

D_3h

1381

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1382

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1383

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1384

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1385

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1386

SO₃^--

Sulfate dianion

1387

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1388

SeO₃

selenium trioxide

¹A₁^'

D_3h

1389

S₄

Sulfur tetramer

1390

S₄

Sulfur tetramer

1391

S₄

Sulfur tetramer

1392

HCO₃^-

bicarbonate anion

1393

HNO₃

Nitric acid

¹A^'

C_s

1394

HSO₃

Hydroxysulfonyl radical

²A

C₁

1395

NH₂NO₂

nitramide

¹A^'

C_s

1396

C₃H₂O

Propadienal

1397

C₃H₂O

Propadienal

1398

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1399

H₂CO₃

Carbonic acid

¹A₁

C_2v

1400

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1401

H₂SO₃

Sulfurous acid

¹A^'

C_s

1402

C₂H₃NO

Nitrosoethylene

1403

CH₃NCO

methylisocyante

1404

HOCH₂CN

cyanomethanol

1405

CH₃COO^-

acetate anion

¹A^'

eclipsed

1406

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1407

CH₃ONO

Methyl nitrite

¹A^'

C₁

1408

NH₂COOH

Carbamic acid

¹A^'

C_s

1409

NH₂COOH

Carbamic acid

¹A

C₁

1410

H₃BO₃

Boric acid

¹A^'

C_3h

1411

H₃AlO₃

Aluminum hydroxide

1412

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1413

C₃H₄O

allenol

¹A^'

C_s

1414

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1415

CH₂CHCHO

Acrolein

¹A^'

C_s

1416

CH₂CHCHO

Acrolein

1417

NH₂CONH₂

Urea

¹A

C₂

1418

NH₂CONH₂

Urea

¹A^'

C_s

1419

NH₂CONH₂

Urea

¹A₁

C_2v

1420

NH₂CSNH₂

Thiourea

¹A

C₂

1421

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1422

CH₃COOH

Acetic acid

¹A^'

C_s

1423

CH₃OCHO

methyl formate

¹A^'

C_s

1424

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1425

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1426

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1427

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1428

CH₂C(OH)NH₂

1-amino vinyl alchohol

1429

CH₃C(OH)=NH

Ethaninidic acid

1430

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1431

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1432

CH₃CONH₂

Acetamide

¹A^'

C₁

1433

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1434

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1435

CH₃CSNH₂

Ethanethioamide

1436

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1437

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1438

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1439

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1440

C₃H₅OH

Cyclopropanol

¹A

C₁

1441

C₃H₆O

2-Propen-1-ol

¹A

C₁

1442

C₃H₆O

Acetone enol

¹A^'

C_s

1443

C₃H₆O

Oxetane

¹A₁

C_2v

1444

C₃H₆O

Oxetane

¹A^'

C_s

1445

C₃H₆O

Propylene oxide

¹A

C₁

1446

CH₃CH₂CHO

Propanal

¹A^'

C_s

1447

CH₃COCH₃

Acetone

¹A₁

C_2v

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

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1455

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1456

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1457

C₃H₇OH

1-Propanol

¹A^'

C_s

1458

C₃H₇OH

1-Propanol

1459

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1460

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1461

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1462

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1463

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1464

Li₂F₂

Lithium fluoride dimer

1465

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1466

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1467

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1468

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1469

FNO₂

Nitryl fluoride

¹A₁

C_2v

1470

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1471

ClNO₂

Nitryl chloride

¹A₁

C_2v

1472

ClONO

chlorine nitrite

¹A^'

CS cis

1473

BrONO

Bromine nitrite

¹A^'

CS trans

1474

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1475

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1476

CF₂O

Carbonic difluoride

¹A₁

C_2v

1477

CF₂O⁺

Carbonic difluoride cation

1478

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1479

CCl₂O

Phosgene

¹A₁

C_2v

1480

Cl₂CS

Thiophosgene

¹A₁

C_2v

1481

COBr₂

Carbonic dibromide

¹A₁

C_2v

1482

BF₃

Borane, trifluoro-

¹A^'

D_3h

1483

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1484

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1485

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1486

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1487

BF₃⁺

boron trifluoride cation

1488

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1489

BClF₂

Chlorodifluoroborane

1490

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1491

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1492

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1493

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1494

BCl₃⁺

Boron Trichloride cation

1495

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1496

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1497

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1498

BBr₃

Boron tribromide

¹A₁^'

D_3h

1499

ClO₃^-

chlorate anion

¹A₁

C_3v

1500

CF₃

Trifluoromethyl radical

²A₁

C_3v

1501

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1502

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1503

CF₂Cl

difluorochloromethyl radical

1504

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1505

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1506

CFCl₂

dichlorofluoromethyl radical

1507

CCl₃

Trichloromethyl radical

²A₁

C₃

1508

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1509

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1510

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1511

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1512

CBr₃

tribromomethyl radical

1513

FOOF

Perfluoroperoxide

¹A

C₂

1514

ClO₂F

Chloryl fluoride

¹A^'

C_s

1515

F₂SO

Thionyl Fluoride

¹A^'

C_s

1516

ClOOCl

Dichlorine dioxide

¹A

C₂

1517

FSSF

Difluorodisulfane

¹A

C₂

1518

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1519

SOCl₂

thionyl chloride

¹A^'

C_s

1520

SSCl₂

Thiothionyl chloride

1521

SeOCl₂

selenium oxychloride

¹A^'

C_s

1522

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1523

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1524

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1525

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1526

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1527

NCl₃

nitrogen trichloride

¹A₁

C_3v

1528

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1529

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1530

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1531

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1532

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1533

NI₃

Nitrogen triiodide

1534

PI₃

Phosphorus triiodide

1535

ClSSCl

Disulfur dichloride

¹A

C₂

1536

SF₃

Sulfur trifluoride

²A^'

C_s

1537

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1538

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1539

BrF₃

Bromine trifluoride

¹A₁

C_2v

1540

HClO₃

Chloric Acid

¹A^'

C_s

1541

HClO₃

Chloric Acid

¹A

C₁

1542

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1543

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1544

SiHF₃

trifluorosilane

1545

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1546

CDCl₃

trichloromethane-d

¹A₁

C_3v

1547

CHCl₃

Chloroform

¹A₁

C_3v

1548

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1549

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1550

CHFClBr

fluorochlorobromomethane

¹A

C₁

1551

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1552

CHBr₂F

dibromofluoromethane

1553

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1554

CHBr₃

bromoform

¹A₁

C_3v

1555

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1556

AsF₃H⁺

Arsenic trifluoride, protonated

1557

C₂H₂F₂

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

¹A_g

C_2h

1558

C₂H₂F₂

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

¹A₁

C_2v

1559

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1560

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1561

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1562

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1563

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1564

CHClCHCl

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

¹A_g

C_2h

1565

CHClCHCl

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

¹A₁

C_2v

1566

CHBrCHBr

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

1567

CHBrCHBr

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

1568

CH₃COF

Acetyl fluoride

¹A^'

NULL

1569

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1570

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1571

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1572

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1573

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1574

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1575

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1576

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1577

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1578

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1579

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1580

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1581

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1582

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1583

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1584

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1585

CH₂CHCH₂F

Allyl Fluoride

1586

CH₂CHCH₂F

Allyl Fluoride

1587

CH₃CHCHF

trans-1-Fluoro-1-propene

1588

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1589

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1590

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1591

CH₂FCH₂OH

2-fluoroethanol

1592

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1593

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1594

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1595

CH₂FCH₂CH₃

1-Fluoropropane

1596

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1597

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1598

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1599

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1600

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1601

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1602

B₅H₉

pentaborane9

1603

C₅H₄

pentatetraene

1604

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1605

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1606

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1607

C₅H₆

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

¹A^'

C_s

1608

C₅H₆

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

¹A^'

C_s

1609

C₅H₆

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

¹A^'

C_s

1610

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1611

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1612

C₅H₆

Propellane

¹A₁

D_3h

1613

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1614

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1615

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1616

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1617

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1618

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1619

C₅H₈

1,4-Pentadiene

¹A

C₂

1620

C₅H₈

1-pentyne

¹A^'

C_s

1621

C₅H₈

2,3-Pentadiene

¹A

C₁

1622

C₅H₈

Bicyclo[1.1.1]pentane

1623

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1624

C₅H₈

Cyclopentene

¹A^'

C_s

1625

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1626

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1627

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1628

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1629

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1630

C₅H₁₀

Cyclopentane

¹A

C₁

1631

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1632

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1633

CH₂CHCH₂CH₂CH₃

1-pentene

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

Cyclopropanecarbonitrile

¹A^'

C_s

1652

C₄H₅N

Pyrrole

¹A₁

C_2v

1653

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1654

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1655

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

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(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1665

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1666

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1667

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1668

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1669

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1670

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1671

B₂O₃

diboron trioxide

1672

B₂O₃

diboron trioxide

1673

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1674

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1675

CaCO₃

Calcium Carbonate

¹A₁

C_2v

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

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1690

H₃PO₄

Phosphoric Acid

¹A

C₃

1691

C₄H₄O

Furan

¹A₁

C₂

1692

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1693

C₄H₄S

Thiophene

¹A₁

C_2v

1694

C₄H₄Se

selenophene

1695

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1696

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1697

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1698

C₃H₄O₂

propanedial

¹A

C₁

1699

C₃H₄O₂

propenalol

¹A^'

C_s

1700

HOCHCCHOH

allenediol

¹A

C₂

1701

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1702

C₂H₄O₃

trioxolane124

¹A

C₂

1703

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1704

CH₂CHCONH₂

Acrylamide

¹A

C_s

1705

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1706

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1707

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1708

H₂NCH₂COOH

Glycine

¹A^'

C_s

1709

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1710

C₄H₆O

cis-2-butenal

¹A

C_s

1711

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1712

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1713

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1714

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1715

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1716

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1717

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1718

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1719

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1720

CH₂CHSCHCH₂

Divinyl sulfide

1721

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1722

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1723

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1724

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1725

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1726

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1727

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1728

C₃H₇NO

dimethylformamide

¹A^'

C_s

1729

C₃H₇NO

Propanamide

¹A^'

C₁

1730

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1731

C₄H₈O

Cyclobutanol

¹A^'

C₁

1732

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1733

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1734

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1735

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1736

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1737

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1738

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1739

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1740

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1741

C₃H₈O₂

Propylene glycol

¹A

C₁

1742

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1743

C₄H₁₀O

1-Butanol

¹A^'

C_s

1744

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1745

C₄H₁₀O

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

¹A

C₁

1746

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1747

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1748

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1749

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1750

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1751

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1752

C₄H₉SH

1-Butanethiol

1753

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1754

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1755

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1756

FNO₃

Fluorine nitrate

¹A^'

C_s

1757

ClONO₂

Chlorine nitrate

¹A^'

C_s

1758

BrONO₂

Bromine nitrate

¹A^'

C_s

1759

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1760

ClO₄^-

perchlorate anion

¹A₁

T_d

1761

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1762

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1763

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1764

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1765

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1766

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1767

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1768

CF₄

Carbon tetrafluoride

¹A₁

T_d

1769

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1770

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1771

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1772

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1773

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1774

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1775

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1776

CCl₄

Carbon tetrachloride

¹A₁

T_d

1777

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1778

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1779

CBrCl₂F

bromodichlorofluoromethane

1780

CF₃I

trifluoroiodomethane

¹A₁

C_3v

1781

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1782

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1783

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1784

CBr₂ClF

dibromochlorofluoromethane

1785

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1786

CCl₃I

trichloroiodomethane

1787

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1788

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1789

CBr₄

Carbon tetrabromide

¹A₁

T_d

1790

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1791

GeBr₄

Germanium tetrabromide

1792

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1793

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1794

SeF₄

Selenium tetrafluoride

1795

SCl₄

Sulfur tetrachloride

1796

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1797

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1798

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1799

HClO₄

perchloric acid

¹A

C_s

1800

HSO₃F

Fluorosulfonic acid

¹A

C₁

1801

CF₃OH

trifluoromethanol

¹A^'

C_s

1802

CH₂ClCCCl

1,3-dichloropropyne

1803

CHCl₂CCH

3,3-dichloropropyne

1804

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1805

CHCl₂CHO

dichloroacetaldehyde

1806

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1807

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1808

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1809

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1810

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1811

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1812

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1813

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1814

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1815

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1816

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1817

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1818

CH₂FCH₂CH₂F

1,3-difluoropropane

1819

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1820

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1821

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1822

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1823

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1824

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1825

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1826

CH₃CClCHCH₃

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

¹A^'

C_s

1827

CH₃CClCHCH₃

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

¹A^'

C_s

1828

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1829

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1830

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1831

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1832

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1833

C₂H₂N₂O

Furazan

1834

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1835

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1836

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1837

C₆H₄

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

¹A_g

C_s

1838

C₆H₄

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

¹A₁

C_2v

1839

C₆H₄

Benzyne

¹A₁

C_2v

1840

C₆H₅

phenyl

²A₁

C_2v

1841

C₆H₅^-

phenyl anion

¹A₁

C_2v

1842

C₆H₆

Prismane

1843

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1844

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1845

C₆H₆

Benzene

¹A_1g

D_6h

1846

C₆H₆

Benzvalene

¹A₁

C_2v

1847

C₆H₆

Dewar Benzene

1848

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1849

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1850

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1851

C₆H₈

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

¹A_g

C_s

1852

C₆H₈

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

¹A^'

C_2h

1853

C₆H₈

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

¹A₁

C_2v

1854

C₆H₈

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

¹A₁

C_2v

1855

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1856

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1857

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1858

C₆H₈

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

¹A_g

D_2h

1859

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1860

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1861

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1862

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1863

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1864

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1865

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1866

C₆H₁₀

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

¹A_g

C_2h

1867

C₆H₁₀

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

¹A^'

C_s

1868

C₆H₁₀

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

¹A^'

C_s

1869

C₆H₁₀

2-Hexyne

¹A^'

C₁

1870

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1871

C₆H₁₀

cyclohexene

¹A

C₂

1872

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1873

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1874

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1875

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1876

C₆H₁₂

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

¹A^'

C_s

1877

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1878

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1879

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1880

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1881

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1882

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1883

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1884

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1885

C₆H₁₂

Cyclohexane

¹A

twist boat

1886

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1887

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1888

C₆H₁₂

hex-1-ene

¹A^'

C_s

1889

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1890

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1891

C₆H₁₄

Hexane

¹A_g

C_2h

1892

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1893

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1894

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1895

N₃P₃

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

1896

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1897

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1898

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1899

CH₃N₅

5-Aminotetrazole

¹A

C₁

1900

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1901

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1902

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1903

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1904

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1905

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1906

C₅H₅N

Pyridine

¹A₁

C_2v

1907

B₃N₃H₆

borazine

¹A₁^'

D_3h

1908

C₆H₆

Fulvene

¹A₁

C_2v

1909

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1910

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1911

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1912

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1913

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1914

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1915

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1916

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1917

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1918

C₅H₉N

Pentanenitrile

¹A^'

C_s

1919

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1920

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1921

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1922

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1923

C₅H₁₁N

Piperidine

¹A^'

NH axial

1924

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1925

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1926

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1927

C₂O₄^--

oxalate anion

¹A₁

D_2d

1928

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1929

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1930

C₃H₂O₃

vinylene carbonate

1931

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1932

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1933

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1934

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1935

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1936

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1937

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1938

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1939

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1940

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1941

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1942

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1943

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1944

C₄H₅NS

4-Methylthiazole

¹A

C₁

1945

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1946

C₅H₆O

2H-Pyran

1947

C₅H₆O

2-methylfuran

¹A^'

C_s

1948

C₅H₆O

3-Methylfuran

¹A^'

C_s

1949

C₅H₆O

Pentadienal

1950

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1951

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1952

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1953

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1954

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1955

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1956

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1957

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1958

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1959

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1960

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1961

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1962

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1963

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1964

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1965

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1966

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1967

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1968

C₄H₇NO

Methacrylamide

¹A

C₁

1969

C₄H₇NO

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

¹A^'

C₁

1970

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1971

C₃H₇ONO

Propyl nitrite

¹A

C₁

1972

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1973

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1974

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1975

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1976

NH₂COOC₂H₅

Urethane

¹A

C₁

1977

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1978

C₅H₈O

Cyclopentanone

¹A

C₂

1979

C₅H₈O

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

¹A

C₁

1980

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1981

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1982

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1983

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1984

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1985

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1986

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1987

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1988

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1989

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1990

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1991

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1992

C₄H₉NO

Butanamide

¹A

C₁

1993

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1994

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1995

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1996

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1997

C₅H₁₀O

2-Pentanone

¹A

C₁

1998

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1999

C₅H₁₀O

Cyclopentanol

¹A

C₁

2000

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

2001

C₅H₁₀O

Pentanal

¹A^'

C₁

2002

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2003

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2004

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2005

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2006

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2007

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2008

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2009

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2010

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2011

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2012

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2013

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2014

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2015

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2016

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2017

C₅H₁₂O

2-Pentanol

¹A

C₁

2018

C₅H₁₂O

3-Pentanol

¹A

C₁

2019

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2020

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2021

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2022

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2023

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2024

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2025

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2026

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2027

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2028

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2029

C₅H₁₂S

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

¹A^'

C₁

2030

C₄F₂

difluorobutadiyne

2031

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2032

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2033

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

2034

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2035

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2036

C₂ClF₃

Ethene, chlorotrifluoro-

2037

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2038

CFClCClF

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

¹A_G

C_2h

2039

CFClCFCl

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

¹A₁

C_2v

2040

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2041

C₂Br₄

tetrabromoethene

2042

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2043

SiF₅^-

silicon pentafluoride anion

2044

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2045

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2046

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2047

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2048

SF₅

Sulfur pentafluoride

²A₁

C_4v

2049

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2050

BrF₅

bromine pentafluoride

¹A₁

C_4v

2051

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2052

IF₅

pentafluoroiodine

2053

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2054

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2055

CHFClCHClF

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

¹A_G

C_i

2056

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2057

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2058

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2059

CHFClCHFCl

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

¹A

C₂

2060

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2061

CHCl₂CHCl₂

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

2062

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2063

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2064

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2065

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2066

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2067

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2068

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2069

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2070

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2071

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2072

C₄H₈Cl₂

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

¹A_g

C_i

2073

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2074

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2075

C₄H₈O₂

Butanoic acid

¹A

C₁

2076

C₆H₅CH₂

benzyl radical

²B₁

C_s

2077

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2078

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2079

C₆H₅CH₃

toluene

¹A^'

C_s

2080

C₇H₈

Norbornadiene

¹A₁

C_2v

2081

C₇H₁₂

Norbornane

¹A₁

C_2v

2082

C₇H₁₄

cycloheptane

¹A

C₂

2083

C₇H₁₆

2-methylhexane

¹A

C₁

2084

C₇H₁₆

3-methylhexane

¹A

C₁

2085

C₇H₁₆

heptane

¹A₁

C_2v

2086

CH(CN)₃

tricyanomethane

2087

HN=C=C(CN)₂

Dicyanoketenimine

2088

C₆H₁₃N

cyclohexanamine

¹A

C₁

2089

C₆H₁₅N

triethylamine

¹A

C₃

2090

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2091

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2092

C₅H₄O₂

furfural

¹A^'

OCCO cis

2093

C₅H₄O₂

furfural

¹A^'

OCCO trans

2094

C₆H₅OH

phenol

¹A^'

C_s

2095

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2096

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2097

C₅H₈O₂

Acetylacetone

¹A

C₂

2098

C₇H₁₀

Norbornene

2099

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2100

C₆H₁₂O

Oxepane

2101

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2102

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2103

F₂CCCF₂

tetrafluoroallene

2104

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2105

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2106

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2107

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2108

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2109

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2110

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2111

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2112

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2113

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2114

C₆H₅Br

bromobenzene

¹A₁

C_2v

2115

C₈H₆

Calicene

¹A₁

C_2v

2116

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2117

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2118

C₈H₆

Pentalene

¹A_g

C_2h

2119

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2120

C₈H₈

cubane

¹A_1G

O_h

2121

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2122

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2123

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2124

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2125

C₈H₁₆

cyclooctane

¹A₁

D_4d

2126

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2127

C₈H₁₈

Octane

¹A_G

C_2h

2128

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2129

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2130

S₄N₄

Tetrasulfur tetranitride

2131

S₈

Octasulfur

¹A₁

D_4d

2132

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2133

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2134

C₆H₅OCH₃

Anisole

¹A^'

C_s

2135

C₅H₉NO₂

Proline

¹A

C₁

2136

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2137

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2138

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2139

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2140

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2141

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2142

CF₂ClCF₂Cl

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

¹A_g

C_2h

2143

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2144

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2145

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2146

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2147

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2148

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2149

C₆H₄Cl₂

1,4-dichlorobenzene

2150

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2151

C₉H₈

Indene

¹A^'

C_s

2152

C₉H₈

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

¹A₁

D_2d

2153

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2154

C₉H₂₀

Nonane

¹A₁

C_2v

2155

C(CN)₄

tetracyanomethane

¹A₁

T_d

2156

C₅H₄N₄

purine

¹A

C_s

2157

C₈H₇N

Indole

¹A^'

C_s

2158

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2159

C₆H₅COOH

benzoic acid

¹A^'

C_s

2160

CH₃COC₆H₅

acetophenone

¹A

C₁

2161

C₃Cl₃N₃

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

¹A₁^'

D_3h

2162

C₃F₆

hexafluoropropene

2163

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2164

C₈H₁₈O

1-Octanol

2165

C₁₀H₈

Azulene

¹A₁

C_2v

2166

C₁₀H₈

naphthalene

¹A_g

D_2h

2167

C₁₀H₁₀

bullvalene

2168

C₁₀H₁₆

adamantane

¹A₁

T_d

2169

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2170

C₁₀H₂₂

Decane

¹A_G

C_2h

2171

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2172

C₄F₆

perfluorobutadiene

¹A

C₂

2173

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2174

C₃F₈

perfluoropropane

¹A₁

C_2v

2175

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2176

C₁₂H₈

biphenylene

¹A_g

D_2h

2177

C₁₂H₁₀

biphenyl

¹A

D₂

2178

C₁₂H₁₀

Heptalene

¹A

C₂

2179

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2180

S₂F₁₀

disulphur decafluoride

2181

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2182

C₁₄H₁₄

Bibenzyl

¹A

C₂

2183

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2184

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2185

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2186

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2187

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2188

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SnH₄	Stannane	snh4
11	Sb	Antimony atom	sb
12	SbH	Antimony monohydride	sbh
13	SbH₃	Stibine	sbh3
14	Cr	Chromium atom	cr
15	Te	Tellurium atom	te
16	Te⁺	Tellurium atom cation	te+
17	TeH	Telluryl radical	teh
18	H₂Te	Hydrogen Telluride	h2te
19	Mn	Manganese atom	mn
20	I^-	Iodine atom anion	iodine-
21	I⁺	Iodine atom cation	iodine+
22	Fe	Iron atom	fe
23	Xe	Xenon atom	xe
24	XeH⁺	Xenon, protonated	xeh+
25	Co	Cobalt atom	cobalt
26	Ni	Nickel atom	ni
27	TiN	Titanium mononitride	tin
28	SbN	Antimony nitride	sbn
29	TeO	Tellurium monoxide	teo
30	Te₂	Tellurium diatomic	te2
31	H₂ONH₃	Water Ammonia Dimer	h2onh3
32	KI	Potassium Iodide	ki
33	ZnF^-	Zinc monofluoride anion	znf-
34	ZnF⁺	Zinc monofluoride cation	znf+
35	AlI	Aluminum monoiodide	ali
36	SbF	Antimony monofluoride	sbf
37	SbCl	Antimony monochloride	sbcl
38	IO	Iodine monoxide	io
39	HOI	Hypoiodous acid	hoi
40	FHF	Hydrogen difluoride	fhf
41	SiH₃I	Silyl Iodide	sih3i
42	CuCN	Copper cyanide	cucn
43	HCNN	diazomethyl radical	hcnn
44	NH₂BHNH₂	diaminoborane	nh2bhnh2
45	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
46	SCTe	Carbon sulfide Telluride	scte
47	TeO₂	Tellurium Dioxide	teo2
48	CS₂H⁺	Carbon disulfide, protonated	cs2h+
49	HNNO	nitrosoazane	hnno
50	CH₃CO^-	Acetyl anion	ch3co-
51	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
52	H₂OH₂CO	water formaldehyde dimer	h2oh2co
53	CH₃OHH₂O	methanol water dimer	ch3ohh2o
54	H₂OCH₃OH	water methanol dimer	h2och3oh
55	INO	Nitrosyl iodide	ino
56	I₃^-	triiodide	i3-
57	CH₂ClI	chloroiodomethane	ch2cli
58	CH₂BrI	bromoiodomethane	ch2bri
59	CH₂CHF⁺	fluoroethene cation	ch2chf+
60	C₂H₃I	Vinyl iodide	c2h3i
61	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
62	XeF₂	Xenon difluoride	xef2
63	B(CH₃)₃	trimethylborane	bme3
64	SiH(CH₃)₃	trimethylsilane	trimsi
65	C₃H₇N	Azetidine	azet
66	Li₂O₂	dilithium dioxide	li2o2
67	TeO₃	Tellurium trioxide	teo3
68	C₂H₂CO	cyclopropenone	c2h2co
69	HCCCHO	2-propynal	hcccho
70	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
71	H₂CS₃	thiocarbonic acid	h2cs3
72	C₃H₄O	2-Propyn-1-ol	c107197
73	C₃H₄O	Methylketene	c6004440
74	NH₂CONH₂⁺	Urea cation	urea+
75	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
76	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
77	HCOOHH₂O	Formic acid water dimer	hcoohh2o
78	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
79	CH₃SOCH₃	Dimethyl sulfoxide	dmso
80	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
81	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
82	Na₂F₂	Sodium Fluoride Dimer	na2f2
83	AlBr₃	Aluminum Bromide	albr3
84	ClO₃	Chlorine trioxide	clo3
85	BrO₃^-	Bromate anion	bro3-
86	SbF₃	Antimony Trifluoride	sbf3
87	SbCl₃	Antimony Trichloride	sbcl3
88	AsBr₃	Arsenic tribromide	asbr3
89	IF₃	iodone trifluoride	if3
90	CHF₂I	difluoroiodomethane	chf2i
91	CHFClI	fluorochloroiodomethane	chfcli
92	CHCl₂I	dichloroiodomethane	chcl2i
93	CHI₃	Iodoform	chi3
94	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
95	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
96	CH₂CFCH₃	2-fluoropropene	2fpro
97	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
98	C₅H₇	1,3-pentadienyl radical	pdyl
99	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
100	C₂H₃N₃	1H-1,2,4-Triazole	c288880
101	C₄H₅N	2H-pyrrole	pyrrole2
102	C₄H₅N	3H-pyrrole	pyrrole3
103	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
104	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
105	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
106	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
107	C₄H₄O⁺	Furan cation	furan+
108	C₄H₈O	Furan, tetrahydro-	thf
109	C₄H₁₀O⁺	1-Butanol cation	butanol1+
110	CCl₄⁺	Carbon tetrachloride cation	ccl4+
111	CFClBrI	fluorochlorobromoiodomethane	cfclbri
112	CF₂I₂	difluorodiiodomethane	cf2i2
113	CCl₂I₂	dichlorodiiodomethane	ccl2i2
114	CBr₃I	tribromoiododmethane	cbr3i
115	CI₄	tetraiodomethane	ci4
116	SiI₄	silicon tetraiodide	sii4
117	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
118	CHClCCHCl	1,3-dichloroallene	chclcchcl
119	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
120	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
121	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
122	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
123	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
124	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
125	C₄H₉F	1-fluorobutane	butaf1
126	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
127	XeF₄	Xenon tetrafluoride	xef4
128	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
129	C₆H₆⁺	Benzene cation	c6h6+
130	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
131	C₆H₁₀	1-Hexyne	hexyne1
132	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
133	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
134	C₆H₁₂	3-methylenepentane	c760214
135	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
136	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
137	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
138	C₅H₅N	E-2,4-pentadienenitrile	bdcn
139	Li₂CO₃	Lithium Carbonate	li2co3
140	C₄H₄O₂	2(5H)-Furanone	furanone
141	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
142	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
143	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
144	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
145	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
146	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
147	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
148	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
149	C₂FCl₃	fluorotrichloroethene	c2fcl3
150	SbCl₅	Antimony pentachloride	sbcl5
151	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
152	C₇H₈	cycloheptatriene	cht
153	C₇H₈	Quadricyclane	qucy
154	C₆H₇N	2-Methylpyridine	mp
155	C₆H₅NH₂	aniline	aniline
156	N₂O₅	Dinitrogen pentoxide	n2o5
157	C₅H₅NO	2(1H)-Pyridinone	c72762006
158	C₅H₅NO	2(3H)-Pyridinone	c9000048
159	C₅H₅NO	2(5H)-Pyridinone	c9000037
160	C₅H₅NO	2-Pyridinol	c109104
161	C₅H₅NO	3(2H)-Pyridinone	c9000004
162	C₅H₅NO	3(4H)-Pyridinone	c9000026
163	C₅H₅NO	3(6H)-Pyridinone	c9000015
164	C₅H₅NO	3-Pyridinol	c109002
165	C₅H₅NO	4(1H)-Pryidinone	c9000060
166	C₅H₅NO	4(3H)-Pryidinone	c9000059
167	C₅H₅NO	4-Pyridinol	c626642
168	C₆H₆O	2,4-Cyclohexadienone	c24599573
169	C₆H₅SH	Benzenethiol	phsh
170	C₄H₈O₂S	Sulfolane	sulfolane
171	CH(C₂H₃)₃	trivinyl methane	tvm
172	C₆H₁₂O	hexanal	c6h12o
173	CF₃COCl	trifluoroacetyl chloride	cf3cocl
174	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
175	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
176	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
177	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
178	CH₃C₆H₄CH₃	meta-xylene	mxylene
179	CH₃C₆H₄CH₃	paraxylene	pxylene
180	C₄O₄^--	squarate dianion	c4o4--
181	C₄H₄N₂O₂	Uracil	uracil
182	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
183	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
184	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
185	IF₇	Iodine heptafluoride	if7
186	C₆H₄F₂	metadifluorobenzene	mdfb
187	Fe(CO)₅	Iron pentacarbonyl	ipc
188	Fe(C₅H₅)₂	ferrocene	fecp2
189	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
190	C₁₂H₈	Acenaphthylene	acenaph
191	C₆F₆	hexafluorobenzene	c6f6
192	C₁₃H₁₀	Fluorene	fluorene
193	C₁₄H₁₀	Phenanthrene	phenanthrene
194	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

SiH₃I

Silyl Iodide

sih3i

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃SOCH₃

Dimethyl sulfoxide

dmso

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

Na₂F₂

Sodium Fluoride Dimer

na2f2

AlBr₃

Aluminum Bromide

albr3

ClO₃

Chlorine trioxide

clo3

BrO₃^-

Bromate anion

bro3-

SbF₃

Antimony Trifluoride

sbf3

SbCl₃

Antimony Trichloride

sbcl3

AsBr₃

Arsenic tribromide

asbr3

IF₃

iodone trifluoride

if3

CHF₂I

difluoroiodomethane

chf2i

CHFClI

fluorochloroiodomethane

chfcli

CHCl₂I

dichloroiodomethane

chcl2i

CHI₃

Iodoform

chi3

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

CH₂CFCH₃

2-fluoropropene

2fpro

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

C₅H₇

1,3-pentadienyl radical

pdyl

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

100

C₂H₃N₃

1H-1,2,4-Triazole

c288880

101

C₄H₅N

2H-pyrrole

pyrrole2

102

C₄H₅N

3H-pyrrole

pyrrole3

103

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

104

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

105

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

106

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

107

C₄H₄O⁺

Furan cation

furan+

108

C₄H₈O

Furan, tetrahydro-

thf

109

C₄H₁₀O⁺

1-Butanol cation

butanol1+

110

CCl₄⁺

Carbon tetrachloride cation

ccl4+

111

CFClBrI

fluorochlorobromoiodomethane

cfclbri

112

CF₂I₂

difluorodiiodomethane

cf2i2

113

CCl₂I₂

dichlorodiiodomethane

ccl2i2

114

CBr₃I

tribromoiododmethane

cbr3i

115

CI₄

tetraiodomethane

ci4

116

SiI₄

silicon tetraiodide

sii4

117

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

118

CHClCCHCl

1,3-dichloroallene

chclcchcl

119

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

120

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

121

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

122

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

123

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

124

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

125

C₄H₉F

1-fluorobutane

butaf1

126

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

127

XeF₄

Xenon tetrafluoride

xef4

128

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

129

C₆H₆⁺

Benzene cation

c6h6+

130

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

131

C₆H₁₀

1-Hexyne

hexyne1

132

C₆H₁₂

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

dmcb12t

133

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

134

C₆H₁₂

3-methylenepentane

c760214

135

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

136

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

137

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

138

C₅H₅N

E-2,4-pentadienenitrile

bdcn

139

Li₂CO₃

Lithium Carbonate

li2co3

140

C₄H₄O₂

2(5H)-Furanone

furanone

141

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

142

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

143

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

144

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

145

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

146

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

147

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

148

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

149

C₂FCl₃

fluorotrichloroethene

c2fcl3

150

SbCl₅

Antimony pentachloride

sbcl5

151

C₄H₈Cl₂

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

c2211678

152

C₇H₈

cycloheptatriene

cht

153

C₇H₈

Quadricyclane

qucy

154

C₆H₇N

2-Methylpyridine

155

C₆H₅NH₂

aniline

156

N₂O₅

Dinitrogen pentoxide

n2o5

157

C₅H₅NO

2(1H)-Pyridinone

c72762006

158

C₅H₅NO

2(3H)-Pyridinone

c9000048

159

C₅H₅NO

2(5H)-Pyridinone

c9000037

160

C₅H₅NO

2-Pyridinol

c109104

161

C₅H₅NO

3(2H)-Pyridinone

c9000004

162

C₅H₅NO

3(4H)-Pyridinone

c9000026

163

C₅H₅NO

3(6H)-Pyridinone

c9000015

164

C₅H₅NO

3-Pyridinol

c109002

165

C₅H₅NO

4(1H)-Pryidinone

c9000060

166

C₅H₅NO

4(3H)-Pryidinone

c9000059

167

C₅H₅NO

4-Pyridinol

c626642

168

C₆H₆O

2,4-Cyclohexadienone

c24599573

169

C₆H₅SH

Benzenethiol

phsh

170

C₄H₈O₂S

Sulfolane

sulfolane

171

CH(C₂H₃)₃

trivinyl methane

tvm

172

C₆H₁₂O

hexanal

c6h12o

173

CF₃COCl

trifluoroacetyl chloride

cf3cocl

174

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

175

CF₃CHCl₂

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

cf3chcl2

176

CHCl₂CClF₂

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

chcl2cclf2

177

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

178

CH₃C₆H₄CH₃

meta-xylene

mxylene

179

CH₃C₆H₄CH₃

paraxylene

pxylene

180

C₄O₄^--

squarate dianion

c4o4--

181

C₄H₄N₂O₂

Uracil

uracil

182

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

183

CF₂ClCFCl₂

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

cf2clcfcl2

184

CF₃CCl₃

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

cf3ccl3

185

IF₇

Iodine heptafluoride

if7

186

C₆H₄F₂

metadifluorobenzene

mdfb

187

Fe(CO)₅

Iron pentacarbonyl

ipc

188

Fe(C₅H₅)₂

ferrocene

fecp2

189

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

190

C₁₂H₈

Acenaphthylene

acenaph

191

C₆F₆

hexafluorobenzene

c6f6

192

C₁₃H₁₀

Fluorene

fluorene

193

C₁₄H₁₀

Phenanthrene

phenanthrene

194

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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