CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYP /6-311G**

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu	Copper atom	²S	K_h
26	Cu^-	Copper atom anion	¹S	K_h
27	Cu⁺	Copper atom cation	¹S	K_h
28	LiH	Lithium Hydride	¹Σ	C_∞v
29	LiH^-	lithium hydride anion	²Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH^-	sodium hydride anion	²Σ	C_∞v
33	NaH⁺	sodium hydride cation	²Σ	C_∞v
34	KH	Potassium hydride	¹Σ	C_∞v
35	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
36	CuH	Copper monohydride	¹Σ	C_∞v
37	Be	Beryllium atom	¹S	K_h
38	Be^-	Beryllium atom anion	²P	K_h
39	Be⁺	Beryllium atom cation	²S	K_h
40	Mg	Magnesium atom	¹S	K_h
41	Mg^-	Magnesium atom anion	²P	K_h
42	Mg⁺	Magnesium atom cation	²S	K_h
43	Ca	Calcium atom	¹S	K_h
44	Ca^-	Calcium atom anion	²D	K_h
45	Ca⁺	Calcium atom cation	²S	K_h
46	Zn	Zinc atom	¹S	K_h
47	BeH	beryllium monohydride	²Σ	C_∞v
48	BeH^-	berylium monohydride anion	¹Σ	C_∞v
49	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
50	MgH	magnesium monohydride	²Σ	C_∞v
51	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
52	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
53	CaH	Calcium monohydride	²Σ	C_∞v
54	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
55	TiH	Titanium monohydride	⁴Φ	C_∞v
56	ZnH	Zinc monohydride	²Σ	C_∞v
57	ZnH⁺	Zinc, protonated
58	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
59	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
60	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
61	BeH₂⁺	Beryllium dihydride cation
62	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
63	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹A₁	C_2v
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N^-	Nitrogen atom anion	³S	K_h
170	N⁺	Nitrogen atom cation	³P	K_h
171	P	Phosphorus atom	⁴S	K_h
172	P^-	Phosphorus atom anion	³P	K_h
173	P⁺	Phosphorus atom cation	³P	K_h
174	V	Vanadium atom	⁴F	K_h
175	V⁺	Vanadium atom cation	⁵D	K_h
176	As	Arsenic atomic	⁴S	K_h
177	As^-	Arsenic anion	³P	K_h
178	As⁺	Arsenic cation	³P	K_h
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	AsH₄⁺	Arsonium
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	DO	Hydroxyl-d	²Π	C_∞v
224	OH	Hydroxyl radical	²Π	C_∞v
225	OH^-	hydroxide anion	¹Σ	C_∞v
226	OH⁺	hydoxyl cation	³Σ	C_∞v
227	OH⁺	hydoxyl cation	¹Σ	C_∞v
228	DS	Mercapto-d	²Π	C_∞v
229	HS	Mercapto radical	²Π	C_∞v
230	HS^-	mercapto anion	¹Σ	C_∞v
231	HS⁺	sulfur monohydride cation	³Σ	C_∞v
232	CrH	Chromium hydride	⁶Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	D₂O	Deuterium oxide	¹A₁	C_2v
239	H₂O	Water	¹A₁	C_2v
240	H₂O^-	water anion	²A₁	C_2v
241	H₂O^-	water anion	²A^'	C_s
242	H₂O⁺	water cation	²B₁	C_2v
243	HDO	Water-d1	¹A₁	C_2v
244	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
245	H₂S	Hydrogen sulfide	¹A₁	C_2v
246	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
247	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
248	H₂Se	Hydrogen selenide	¹A₁	C_2v
249	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
250	H₃O⁺	hydronium cation	¹A₁	C_3v
251	H₃S⁺	Sulfonium cation	¹A₁	C_3v
252	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
253	F	Fluorine atom	²P	K_h
254	F^-	Fluorine atom anion	¹S	K_h
255	F⁺	Fluorine atom cation	³S	K_h
256	F⁺	Fluorine atom cation	¹D	K_h
257	Cl	Chlorine atom	²P	K_h
258	Cl^-	Chlorine atom anion	¹S	K_h
259	Cl⁺	Chlorine atom cation	³P	K_h
260	Cl⁺	Chlorine atom cation	¹D	K_h
261	Br	Bromine atom	²P	K_h
262	Br^-	Bromine atom anion	¹S	K_h
263	Br⁺	Bromine atom cation	³P	K_h
264	DF	Hydrofluoric acid-d	¹Σ	C_∞v
265	HF	Hydrogen fluoride	¹Σ	C_∞v
266	HF^-	hydrogen fluoride anion	²Σ	C_∞v
267	HF⁺	hydrogen fluoride cation	²Π	C_∞v
268	DCl	Hydrochloric acid-d	¹Σ	C_∞v
269	HCl	Hydrogen chloride	¹Σ	C_∞v
270	HCl^-	hydrogen chloride anion	²Σ	C_∞v
271	HCl⁺	hydrogen chloride cation	²Π	C_∞v
272	HBr	hydrogen bromide	¹Σ	C_∞v
273	HBr^-	hydrogen bromide anion	²Σ	C_∞v
274	HBr⁺	hydrogen bromide cation	²Π	C_∞v
275	HI	Hydrogen iodide	¹Σ	C_∞v
276	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
277	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
278	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
279	Ne	Neon atom	¹S	K_h
280	Ne	Neon atom
281	Ne^-	Neon atom anion	²S	K_h
282	Ne⁺	Neon atom cation	²P	K_h
283	Ar	Argon atom	¹S	K_h
284	Ar^-	Argon atom anion	²S	K_h
285	Ar⁺	Argon atom cation	²P	K_h
286	Kr	Krypton atom	¹S	K_h
287	Kr⁺	Krypton cation	²P	K_h
288	HeLi⁺	Helium Lithium cation
289	NeH	neon hydrogen	²Σ	C_∞v
290	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
291	ArH⁺	Argon hydride cation	¹Σ	C_∞v
292	KrH⁺	Protonated Krypton	¹Σ	C_∞v
293	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
294	Li₂	Lithium diatomic	¹Σ_g	D_∞v
295	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
296	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
297	NaLi	lithium sodium	¹Σ	C_∞v
298	NaLi^-	lithium sodium anion	²Σ	C_∞v
299	NaLi⁺	lithium sodium cation	²Σ	C_∞v
300	LiK	Lithium Potassium	¹Σ	C_∞v
301	Na₂	Sodium diatomic	¹Σ_g	D_∞h
302	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
303	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
304	NaK	Sodium Potassium	¹Σ	C_∞v
305	NaK⁺	Sodium Potassium diatomic cation		1
306	K₂	Potassium diatomic	¹Σ_g	D_∞h
307	Cu₂	Copper diatomic	¹Σ_g	D_∞h
308	LiBe	Lithium Beryllium	²Σ	C_∞v
309	LiMg	Lithium magnesium	²Σ	C_∞v
310	NaBe	Sodium Beryllium	²Σ	C_∞v
311	NaMg	Sodium Magnesium	²Σ	C_∞v
312	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
313	Be₂	Beryllium diatomic	³Π_g	D_∞h
314	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
315	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
316	BeMg	Beryllium Magnesium	¹Σ	C_∞v
317	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
318	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
319	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
320	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
321	LiB	Lithium boride	³Π	C_∞v
322	LiAl	Lithium Aluminum
323	NaAl	Sodium aluminum	¹Σ	C_∞v
324	BeB	Beryllium monoboride	²Π	C_∞v
325	B₂	Boron diatomic	³Σ_g	D_∞h
326	B₂	Boron diatomic	¹Σ_g	D_∞h
327	B₂	Boron diatomic	⁵Σ_u	D_∞h
328	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
329	B₂⁺	Boron diatomic cation	²Π	D_∞h
330	BAl	Boron Aluminum	³Σ	C_∞v
331	Al₂	Aluminum diatomic	³Σ_g	D_∞h
332	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
333	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
334	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
335	BGa	Boron Gallium	³Σ	C_∞v
336	AlGa	Aluminum Gallium	³Σ	C_∞v
337	AlGa	Aluminum Gallium	¹Σ	C_∞v
338	Ga₂	Gallium diatomic	³P_iu
339	HBBH	Diborane(2)	³Σ_G	D_∞h
340	LiBH₄	Lithium borohydride	¹A₁	C_3v
341	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
342	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
343	B₂H₆	Diborane	¹A_g	D_2h
344	B₂H₆⁺	Diborane cation
345	Al₂H₆	dialane	¹A_G	D_2h
346	Ga₂H₆	digallane	¹A_G	D_2h
347	LiC	Lithium Carbide	⁴Σ	C_∞v
348	BeC	Beryllium Carbide	³Σ^-	C_∞v
349	BeC	Beryllium Carbide
350	CaC	Calcium monocarbide
351	BC	boron monocarbide	⁴Σ^-	C_∞v
352	BC	boron monocarbide	²Π	C_∞v
353	BC^-	boron monocarbide anion	³Π_u	C_∞v
354	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
355	BC⁺	boron monocarbide cation	³Σ	C_∞v
356	BC⁺	boron monocarbide cation	¹Σ	C_∞v
357	AlC	Aluminum carbide	⁴Σ	C_∞v
358	BSi	Boron silicide	⁴Σ	C_∞v
359	BSi	Boron silicide	²Σ	C_∞v
360	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
361	C₂	Carbon diatomic	³Π_u	D_∞h
362	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
363	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
364	C₂⁺	carbon diatomic cation	²Π	D_∞h
365	SiC	silicon monocarbide	³Σ	C_∞v
366	SiC	silicon monocarbide	¹Σ	C_∞v
367	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
368	SiC⁺	silicon monocarbide cation	²Π	C_∞v
369	Si₂	Silicon diatomic	³Σ_g	D_∞h
370	Si₂	Silicon diatomic	¹Σ_g	D_∞h
371	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
372	Si₂⁺	silcon diatomic cation	²Π	D_∞h
373	GeC	Germanium monocarbide	¹Σ	C_∞v
374	GeC	Germanium monocarbide
375	SiGe	Silicon Germanium
376	Ge₂	Germanium diatomic	³Σ_g	D_∞h
377	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
378	C₂H	Ethynyl radical	²Σ	C_∞v
379	C₂H^-	Ethynyl anion	¹Σ	C_∞v
380	C₂H⁺	Ethynyl cation	³Π	C_∞v
381	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
382	ZnCH₂	Zinc methylene	³B₁	C_2v
383	ZnCH₂	Zinc methylene	¹A₁	C_2v
384	ZnCH₂	Zinc methylene	¹A^'	C_s
385	C₂H₂	Acetylene	¹Σ_g	D_∞h
386	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
387	C₂H₂⁺	acetylene cation
388	CCH₂	vinylidene	¹A₁	C_2v
389	CCH₂	vinylidene	³B₂	C_2v
390	H₂CC^-	vinylidene anion
391	HCCH^-	acetylene anion
392	HCCH^-	acetylene anion
393	Si₂H₂	disilyne
394	Si₂H₂	disilyne
395	Si₂H₂	disilyne
396	Si₂H₂	disilyne
397	CH₃Li	methyl lithium	¹A₁	C_3v
398	CuCH₃	monomethyl copper	¹A₁	C_3v
399	ZnCH₃	Zinc monomethyl	²A₁	C_3v
400	CH₂BH	methyleneborane	¹A₁	C_2v
401	C₂H₃	vinyl	²A^'	C_s
402	C₂H₃^-	vinyl anion	¹A^'	C_s
403	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
404	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
405	C₂H₄	Ethylene	¹A_g	D_2h
406	C₂H₄^-	Ethylene anion	²B_2g	D_2h
407	C₂H₄^-	Ethylene anion	²A_g	C_2h
408	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
409	C₂H₄⁺	Ethylene cation	²B₃	D₂
410	CH₃CH	methylmethylene	³A^"	C_s
411	CH₂SiH₂	silaethylene	¹A₁	C_2v
412	Si₂H₄	Disilene
413	Si₂H₄	Disilene
414	Si₂H₄	Disilene
415	CH₃BH₂	methylborane	¹A^'	C_s
416	C₂H₅	Ethyl radical	²A^'	C_s
417	C₂H₅^-	Ethyl anion	¹A^'	C_s
418	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
419	C₂H₆	Ethane	¹A_1g	D_3d
420	C₂H₆	Ethane	¹A₁^'	D_3h
421	C₂H₆⁺	ethane cation	²B_g	C_2h
422	C₂H₆⁺	ethane cation	²A_g	C_i
423	CH₃SiH₃	methyl silane	¹A₁	C₃
424	Si₂H₆	disilane	¹E_u	D_3d
425	GeH₃CH₃	methyl germane	¹A₁	C_3v
426	C₂H₇⁺	Ethane, protonated	¹A	C₂
427	LiN	Lithium Nitride	³Σ	C_∞v
428	LiN	Lithium Nitride	¹Σ	C_∞v
429	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
430	LiP	Lithium monophosphide
431	LiP	Lithium monophosphide
432	BeN	Beryllium mononitride	⁴Σ	C_∞v
433	BeN	Beryllium mononitride	²Π	C_∞v
434	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
435	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
436	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
437	MgN	Magnesium Nitride
438	MgN	Magnesium Nitride
439	BN^-	boron nitride anion	²Σ	C_∞v
440	AlN^-	aluminum mononitride anion	²Σ	C_∞v
441	AlN⁺	aluminum mononitride cation	²Π	C_∞v
442	BP	Boron monophosphide	³Π	C_∞v
443	BP	Boron monophosphide	¹Σ	C_∞v
444	AlP	Aluminum monophosphide	³Σ	C_∞v
445	AlP	Aluminum monophosphide	³Π	C_∞v
446	AlP	Aluminum monophosphide	¹Σ	C_∞v
447	GaN	Gallium mononitride	³Π	C_∞v
448	GaN	Gallium mononitride	¹Σ	C_∞v
449	GaP	Gallium monophosphide	³Σ	C_∞v
450	GaP	Gallium monophosphide	¹Σ	C_∞v
451	GaAs	Gallium arsenide	³Π
452	GaAs	Gallium arsenide	¹Σ
453	BN	boron nitride	³Π	C_∞v
454	BN	boron nitride	¹Σ	C_∞v
455	BN⁺	boron nitride cation	²Π	C_∞v
456	AlN	Aluminum nitride	³Π_i	C_∞v
457	AlN	Aluminum nitride	¹Σ	C_∞v
458	CN	Cyano radical	²Σ	C_∞v
459	CN^-	cyanide anion	¹Σ	C_∞v
460	CN⁺	Cyano cation	¹Σ	C_∞v
461	CP	Carbon monophosphide	²Σ	C_∞v
462	CP^-	carbon monophosphide anion	¹Σ	C_∞v
463	CP⁺	carbon monophosphide cation	³Σ	C_∞v
464	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
465	SiN	Silicon nitride	²Σ	C_∞v
466	SiN^-	silicon mononitride anion	¹Σ	C_∞v
467	SiN⁺	silicon mononitride cation	³Π	C_∞v
468	SiP	Silicon monophosphide	²Π	C_∞v
469	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
470	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
471	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
472	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
473	N₂	Nitrogen diatomic
474	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
475	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
476	PN	Phosphorus mononitride	¹Σ	C_∞v
477	PN^-	phosphorus nitride anion	²Π	C_∞v
478	PN⁺	phosphorus nitride cation	²Π	C_∞v
479	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
480	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
481	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
482	AsN	Arsenic mononitride	¹Σ	C_∞v
483	AsP	Arsenic monophosphide	¹Σ	C_∞v
484	As₂	Arsenic diatomic	¹Σ_g	D_∞h
485	HNB	hydrogen nitrogen boron	²Σ	C_∞v
486	HCN	Hydrogen cyanide	¹Σ	C_∞v
487	HCN^-	Hydrogen cyanide anion	²A^'	C_s
488	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
489	HNC⁺	hydrogen isocyanide cation
490	HCP	Phosphaethyne	¹Σ	C_∞v
491	HCP⁺	Phosphaethyne cation
492	NNH	Dinitrogen monohydride	²A^'	C_s
493	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
494	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
495	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
496	LiNH₂	lithium amide
497	HBNH	Boranimine	¹Σ	C_∞v
498	CNH₂	Aminomethylidyne radical	²B₂	C_2v
499	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
500	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v

count

Species

Name

State

Conformation

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

BH₃⁺

boron trihydride cation

²E^'

D_3h

100

BH₃⁺

boron trihydride cation

²B₂

C_2v

101

BH₃⁺

boron trihydride cation

C_2v

102

AlH₃

aluminum trihydride

¹A₁^'

D_3h

103

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

104

AlH₃^-

aluminum trihydride anion

C_3v

105

AlH₃⁺

aluminum trihydride cation

²E

D_3h

106

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

107

ScH₃

Scandium trihydride

¹A₁^'

D_3h

108

ScH₃

Scandium trihydride

¹A₁

C_3v

109

GaH₃

Gallium trihydride

¹A₁^'

D_3h

110

BH₄

borohydride

²B₂

C_2v

111

BH₄^-

borohydride anion

¹A₁

T_d

112

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

113

Carbon atom

³P₀

K_h

114

Carbon atom

³P₁

K_h

115

C^-

Carbon atom anion

⁴S

K_h

116

C^-

Carbon atom anion

²D

K_h

117

C⁺

Carbon atom cation

²P

K_h

118

Silicon atom

³P

K_h

119

Silicon atom

¹S

K_h

120

Si^-

Silicon atom anion

⁴S

K_h

121

Si⁺

Silicon atom cation

²P

K_h

122

Titanium atom

³F

K_h

123

Germanium atom

³P

K_h

124

Ge^-

Germanium anion

⁴S

K_h

125

Ge⁺

Germanium cation

²P

K_h

126

Methylidyne

²Π_1/2

C_∞v

127

Methylidyne

⁴Σ^-

C_∞v

128

CH^-

methylidyne anion

³Σ

C_∞v

129

CH⁺

Methylidyne cation

¹Σ

C_∞v

130

SiH

Silylidyne

²Π

C_∞v

131

SiH^-

silicon monohydride anion

³Σ

C_∞v

132

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

133

GeH

germylidene

²Π

C_∞v

134

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

135

CH₂

Methylene

³B₁

C_2v

136

CH₂

Methylene

³Σ_G

D_∞h

137

CH₂

Methylene

¹A₁

C_2v

138

CH₂^-

methylene anion

²B₁

C_2v

139

CH₂⁺

methylene cation

²A₁

C_2v

140

CH₂⁺

methylene cation

²Π

D_∞h

141

SiH₂

silicon dihydride

¹A₁

C_2v

142

SiH₂

silicon dihydride

³B₁

C_2v

143

SiH₂^-

silicon dihydride anion

²B₁

C_2v

144

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

145

GeH₂

germylene

¹A₁

C_2v

146

GeH₂^-

germylene anion

²B₁

C_2v

147

CH₃

Methyl radical

²A₁

D_3h

148

CH₃^-

methyl anion

¹A₁

C_3v

149

CH₃⁺

methyl cation

¹A₁^'

D_3h

150

SiH₃

Silyl radical

²A₁

C_3v

151

SiH₃^-

Silyl anion

¹A₁

C_3v

152

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

153

GeH₃

Germyl radical

²A₁

C_3v

154

GeH₃⁺

germyl cation

¹A₁^'

D_3h

155

CD₄

methane-d4

¹A₁

T_d

156

CH₂D₂

methane-d2

¹A₁

C_2v

157

CH₃D

methane-d

¹A₁

C_3v

158

CH₄

Methane

¹A₁

T_d

159

CH₄^-

Methane anion

²A₁

T_d

160

CH₄⁺

Methane cation

²B₁

C_2v

161

CH₄⁺

Methane cation

²T₂

T_d

162

CH₄⁺

Methane cation

²B₂

D_2d

163

CHD₃

methane-d3

¹A₁

C_3v

164

SiH₂D₂

silane-d2

165

SiH₄

Silane

¹A₁

T_d

166

GeH₄

Germane

¹A₁

T_d

167

SiH₅⁺

Silane, protonated

168

Nitrogen atom

⁴S

K_h

169

N^-

Nitrogen atom anion

³S

K_h

170

N⁺

Nitrogen atom cation

³P

K_h

171

Phosphorus atom

⁴S

K_h

172

P^-

Phosphorus atom anion

³P

K_h

173

P⁺

Phosphorus atom cation

³P

K_h

174

Vanadium atom

⁴F

K_h

175

V⁺

Vanadium atom cation

⁵D

K_h

176

Arsenic atomic

⁴S

K_h

177

As^-

Arsenic anion

³P

K_h

178

As⁺

Arsenic cation

³P

K_h

179

Imidogen

³Σ^-

C_∞v

180

Imidogen

¹Σ⁺

C_∞v

181

NH^-

Imidogen anion

²Π

C_∞v

182

NH⁺

imidogen cation

²Π

C_∞v

183

phosphorus monohydride

³Σ^-

C_∞v

184

phosphorus monohydride

¹Δ

C_∞v

185

PH^-

phosphorus monohydride anion

²Π

C_∞v

186

PH⁺

phosphorus monohydride cation

²Π

C_∞v

187

AsH

Arsenic monohydride

³Σ

C_∞v

188

AsH

Arsenic monohydride

¹Σ

C_∞v

189

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

190

ND₂

Amidogen-d2

²B₁

C_2v

191

NH₂

Amino radical

²B₁

C_2v

192

NH₂^-

amino anion

¹A₁

C_2v

193

NH₂⁺

Amino cation

³B₁

C_2v

194

NH₂⁺

Amino cation

¹A₁

C_2v

195

PH₂

Phosphino radical

²B₁

C_2v

196

PH₂^-

Phosphino anion

¹A₁

C_2v

197

PH₂⁺

Phosphino cation

¹A₁

C_2v

198

AsH₂

Arsenic dihydride

²A₁

C_2v

199

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

200

ND₃

Ammonia-d3

¹A₁

C_3v

201

NH₃

Ammonia

¹A₁

C_3v

202

NH₃^-

Ammonia anion

²A₁

C_3v

203

NH₃⁺

ammonia cation

²A₂^"

D_3h

204

PH₃

Phosphine

¹A₁

C_3v

205

PH₃⁺

Phosphine cation

²A₁

C_3v

206

AsH₃

Arsine

¹A₁

C_3v

207

AsH₃⁺

Arsine cation

²A₁

C_3v

208

AsH₄⁺

Arsonium

209

NH₄

Ammonium radical

210

NH₄⁺

ammonium cation

¹A₁

T_d

211

PH₄

Phosphoranyl radical

212

PH₄⁺

phosphonium cation

213

Oxygen atom

³S

K_h

214

O^-

Oxygen atom anion

²P

K_h

215

O⁺

Oxygen atom cation

⁴S

K_h

216

Sulfur atom

³P

K_h

217

Sulfur atom

218

S^-

Sulfur atom anion

²P

K_h

219

S⁺

Sulfur atom cation

⁴S

K_h

220

Selenium atom

³P

K_h

221

Se^-

Selenium atom anion

²P

K_h

222

Se⁺

Selenium atom cation

⁴S

K_h

223

Hydroxyl-d

²Π

C_∞v

224

Hydroxyl radical

²Π

C_∞v

225

OH^-

hydroxide anion

¹Σ

C_∞v

226

OH⁺

hydoxyl cation

³Σ

C_∞v

227

OH⁺

hydoxyl cation

¹Σ

C_∞v

228

Mercapto-d

²Π

C_∞v

229

Mercapto radical

²Π

C_∞v

230

HS^-

mercapto anion

¹Σ

C_∞v

231

HS⁺

sulfur monohydride cation

³Σ

C_∞v

232

CrH

Chromium hydride

⁶Σ

C_∞v

233

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

234

HSe

Selenium monohydride

²Π

C_∞v

235

HSe^-

selenium monohydride anion

¹Σ

C_∞v

236

HSe⁺

selenium monohydride cation

³Σ

C_∞v

237

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

238

D₂O

Deuterium oxide

¹A₁

C_2v

239

H₂O

Water

¹A₁

C_2v

240

H₂O^-

water anion

²A₁

C_2v

241

H₂O^-

water anion

²A^'

C_s

242

H₂O⁺

water cation

²B₁

C_2v

243

HDO

Water-d1

¹A₁

C_2v

244

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

245

H₂S

Hydrogen sulfide

¹A₁

C_2v

246

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

247

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

248

H₂Se

Hydrogen selenide

¹A₁

C_2v

249

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

250

H₃O⁺

hydronium cation

¹A₁

C_3v

251

H₃S⁺

Sulfonium cation

¹A₁

C_3v

252

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

253

Fluorine atom

²P

K_h

254

F^-

Fluorine atom anion

¹S

K_h

255

F⁺

Fluorine atom cation

³S

K_h

256

F⁺

Fluorine atom cation

¹D

K_h

257

Chlorine atom

²P

K_h

258

Cl^-

Chlorine atom anion

¹S

K_h

259

Cl⁺

Chlorine atom cation

³P

K_h

260

Cl⁺

Chlorine atom cation

¹D

K_h

261

Bromine atom

²P

K_h

262

Br^-

Bromine atom anion

¹S

K_h

263

Br⁺

Bromine atom cation

³P

K_h

264

Hydrofluoric acid-d

¹Σ

C_∞v

265

Hydrogen fluoride

¹Σ

C_∞v

266

HF^-

hydrogen fluoride anion

²Σ

C_∞v

267

HF⁺

hydrogen fluoride cation

²Π

C_∞v

268

DCl

Hydrochloric acid-d

¹Σ

C_∞v

269

HCl

Hydrogen chloride

¹Σ

C_∞v

270

HCl^-

hydrogen chloride anion

²Σ

C_∞v

271

HCl⁺

hydrogen chloride cation

²Π

C_∞v

272

HBr

hydrogen bromide

¹Σ

C_∞v

273

HBr^-

hydrogen bromide anion

²Σ

C_∞v

274

HBr⁺

hydrogen bromide cation

²Π

C_∞v

275

Hydrogen iodide

¹Σ

C_∞v

276

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

277

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

278

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

279

Neon atom

¹S

K_h

280

Neon atom

281

Ne^-

Neon atom anion

²S

K_h

282

Ne⁺

Neon atom cation

²P

K_h

283

Argon atom

¹S

K_h

284

Ar^-

Argon atom anion

²S

K_h

285

Ar⁺

Argon atom cation

²P

K_h

286

Krypton atom

¹S

K_h

287

Kr⁺

Krypton cation

²P

K_h

288

HeLi⁺

Helium Lithium cation

289

NeH

neon hydrogen

²Σ

C_∞v

290

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

291

ArH⁺

Argon hydride cation

¹Σ

C_∞v

292

KrH⁺

Protonated Krypton

¹Σ

C_∞v

293

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

294

Li₂

Lithium diatomic

¹Σ_g

D_∞v

295

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

296

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

297

NaLi

lithium sodium

¹Σ

C_∞v

298

NaLi^-

lithium sodium anion

²Σ

C_∞v

299

NaLi⁺

lithium sodium cation

²Σ

C_∞v

300

LiK

Lithium Potassium

¹Σ

C_∞v

301

Na₂

Sodium diatomic

¹Σ_g

D_∞h

302

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

303

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

304

NaK

Sodium Potassium

¹Σ

C_∞v

305

NaK⁺

Sodium Potassium diatomic cation

306

K₂

Potassium diatomic

¹Σ_g

D_∞h

307

Cu₂

Copper diatomic

¹Σ_g

D_∞h

308

LiBe

Lithium Beryllium

²Σ

C_∞v

309

LiMg

Lithium magnesium

²Σ

C_∞v

310

NaBe

Sodium Beryllium

²Σ

C_∞v

311

NaMg

Sodium Magnesium

²Σ

C_∞v

312

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

313

Be₂

Beryllium diatomic

³Π_g

D_∞h

314

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

315

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

316

BeMg

Beryllium Magnesium

¹Σ

C_∞v

317

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

318

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

319

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

320

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

321

LiB

Lithium boride

³Π

C_∞v

322

LiAl

Lithium Aluminum

323

NaAl

Sodium aluminum

¹Σ

C_∞v

324

BeB

Beryllium monoboride

²Π

C_∞v

325

B₂

Boron diatomic

³Σ_g

D_∞h

326

B₂

Boron diatomic

¹Σ_g

D_∞h

327

B₂

Boron diatomic

⁵Σ_u

D_∞h

328

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

329

B₂⁺

Boron diatomic cation

²Π

D_∞h

330

BAl

Boron Aluminum

³Σ

C_∞v

331

Al₂

Aluminum diatomic

³Σ_g

D_∞h

332

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

333

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

334

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

335

BGa

Boron Gallium

³Σ

C_∞v

336

AlGa

Aluminum Gallium

³Σ

C_∞v

337

AlGa

Aluminum Gallium

¹Σ

C_∞v

338

Ga₂

Gallium diatomic

³P_iu

339

HBBH

Diborane(2)

³Σ_G

D_∞h

340

LiBH₄

Lithium borohydride

¹A₁

C_3v

341

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

342

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

343

B₂H₆

Diborane

¹A_g

D_2h

344

B₂H₆⁺

Diborane cation

345

Al₂H₆

dialane

¹A_G

D_2h

346

Ga₂H₆

digallane

¹A_G

D_2h

347

LiC

Lithium Carbide

⁴Σ

C_∞v

348

BeC

Beryllium Carbide

³Σ^-

C_∞v

349

BeC

Beryllium Carbide

350

CaC

Calcium monocarbide

351

boron monocarbide

⁴Σ^-

C_∞v

352

boron monocarbide

²Π

C_∞v

353

BC^-

boron monocarbide anion

³Π_u

C_∞v

354

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

355

BC⁺

boron monocarbide cation

³Σ

C_∞v

356

BC⁺

boron monocarbide cation

¹Σ

C_∞v

357

AlC

Aluminum carbide

⁴Σ

C_∞v

358

BSi

Boron silicide

⁴Σ

C_∞v

359

BSi

Boron silicide

²Σ

C_∞v

360

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

361

C₂

Carbon diatomic

³Π_u

D_∞h

362

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

363

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

364

C₂⁺

carbon diatomic cation

²Π

D_∞h

365

SiC

silicon monocarbide

³Σ

C_∞v

366

SiC

silicon monocarbide

¹Σ

C_∞v

367

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

368

SiC⁺

silicon monocarbide cation

²Π

C_∞v

369

Si₂

Silicon diatomic

³Σ_g

D_∞h

370

Si₂

Silicon diatomic

¹Σ_g

D_∞h

371

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

372

Si₂⁺

silcon diatomic cation

²Π

D_∞h

373

GeC

Germanium monocarbide

¹Σ

C_∞v

374

GeC

Germanium monocarbide

375

SiGe

Silicon Germanium

376

Ge₂

Germanium diatomic

³Σ_g

D_∞h

377

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

378

C₂H

Ethynyl radical

²Σ

C_∞v

379

C₂H^-

Ethynyl anion

¹Σ

C_∞v

380

C₂H⁺

Ethynyl cation

³Π

C_∞v

381

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

382

ZnCH₂

Zinc methylene

³B₁

C_2v

383

ZnCH₂

Zinc methylene

¹A₁

C_2v

384

ZnCH₂

Zinc methylene

¹A^'

C_s

385

C₂H₂

Acetylene

¹Σ_g

D_∞h

386

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

387

C₂H₂⁺

acetylene cation

388

CCH₂

vinylidene

¹A₁

C_2v

389

CCH₂

vinylidene

³B₂

C_2v

390

H₂CC^-

vinylidene anion

391

HCCH^-

acetylene anion

392

HCCH^-

acetylene anion

393

Si₂H₂

disilyne

394

Si₂H₂

disilyne

395

Si₂H₂

disilyne

396

Si₂H₂

disilyne

397

CH₃Li

methyl lithium

¹A₁

C_3v

398

CuCH₃

monomethyl copper

¹A₁

C_3v

399

ZnCH₃

Zinc monomethyl

²A₁

C_3v

400

CH₂BH

methyleneborane

¹A₁

C_2v

401

C₂H₃

vinyl

²A^'

C_s

402

C₂H₃^-

vinyl anion

¹A^'

C_s

403

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

404

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

405

C₂H₄

Ethylene

¹A_g

D_2h

406

C₂H₄^-

Ethylene anion

²B_2g

D_2h

407

C₂H₄^-

Ethylene anion

²A_g

C_2h

408

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

409

C₂H₄⁺

Ethylene cation

²B₃

D₂

410

CH₃CH

methylmethylene

³A^"

C_s

411

CH₂SiH₂

silaethylene

¹A₁

C_2v

412

Si₂H₄

Disilene

413

Si₂H₄

Disilene

414

Si₂H₄

Disilene

415

CH₃BH₂

methylborane

¹A^'

C_s

416

C₂H₅

Ethyl radical

²A^'

C_s

417

C₂H₅^-

Ethyl anion

¹A^'

C_s

418

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

419

C₂H₆

Ethane

¹A_1g

D_3d

420

C₂H₆

Ethane

¹A₁^'

D_3h

421

C₂H₆⁺

ethane cation

²B_g

C_2h

422

C₂H₆⁺

ethane cation

²A_g

C_i

423

CH₃SiH₃

methyl silane

¹A₁

C₃

424

Si₂H₆

disilane

¹E_u

D_3d

425

GeH₃CH₃

methyl germane

¹A₁

C_3v

426

C₂H₇⁺

Ethane, protonated

¹A

C₂

427

LiN

Lithium Nitride

³Σ

C_∞v

428

LiN

Lithium Nitride

¹Σ

C_∞v

429

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

430

LiP

Lithium monophosphide

431

LiP

Lithium monophosphide

432

BeN

Beryllium mononitride

⁴Σ

C_∞v

433

BeN

Beryllium mononitride

²Π

C_∞v

434

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

435

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

436

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

437

MgN

Magnesium Nitride

438

MgN

Magnesium Nitride

439

BN^-

boron nitride anion

²Σ

C_∞v

440

AlN^-

aluminum mononitride anion

²Σ

C_∞v

441

AlN⁺

aluminum mononitride cation

²Π

C_∞v

442

Boron monophosphide

³Π

C_∞v

443

Boron monophosphide

¹Σ

C_∞v

444

AlP

Aluminum monophosphide

³Σ

C_∞v

445

AlP

Aluminum monophosphide

³Π

C_∞v

446

AlP

Aluminum monophosphide

¹Σ

C_∞v

447

GaN

Gallium mononitride

³Π

C_∞v

448

GaN

Gallium mononitride

¹Σ

C_∞v

449

GaP

Gallium monophosphide

³Σ

C_∞v

450

GaP

Gallium monophosphide

¹Σ

C_∞v

451

GaAs

Gallium arsenide

³Π

452

GaAs

Gallium arsenide

¹Σ

453

boron nitride

³Π

C_∞v

454

boron nitride

¹Σ

C_∞v

455

BN⁺

boron nitride cation

²Π

C_∞v

456

AlN

Aluminum nitride

³Π_i

C_∞v

457

AlN

Aluminum nitride

¹Σ

C_∞v

458

Cyano radical

²Σ

C_∞v

459

CN^-

cyanide anion

¹Σ

C_∞v

460

CN⁺

Cyano cation

¹Σ

C_∞v

461

Carbon monophosphide

²Σ

C_∞v

462

CP^-

carbon monophosphide anion

¹Σ

C_∞v

463

CP⁺

carbon monophosphide cation

³Σ

C_∞v

464

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

465

SiN

Silicon nitride

²Σ

C_∞v

466

SiN^-

silicon mononitride anion

¹Σ

C_∞v

467

SiN⁺

silicon mononitride cation

³Π

C_∞v

468

SiP

Silicon monophosphide

²Π

C_∞v

469

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

470

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

471

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

472

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

473

N₂

Nitrogen diatomic

474

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

475

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

476

Phosphorus mononitride

¹Σ

C_∞v

477

PN^-

phosphorus nitride anion

²Π

C_∞v

478

PN⁺

phosphorus nitride cation

²Π

C_∞v

479

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

480

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

481

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

482

AsN

Arsenic mononitride

¹Σ

C_∞v

483

AsP

Arsenic monophosphide

¹Σ

C_∞v

484

As₂

Arsenic diatomic

¹Σ_g

D_∞h

485

HNB

hydrogen nitrogen boron

²Σ

C_∞v

486

HCN

Hydrogen cyanide

¹Σ

C_∞v

487

HCN^-

Hydrogen cyanide anion

²A^'

C_s

488

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

489

HNC⁺

hydrogen isocyanide cation

490

HCP

Phosphaethyne

¹Σ

C_∞v

491

HCP⁺

Phosphaethyne cation

492

NNH

Dinitrogen monohydride

²A^'

C_s

493

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

494

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

495

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

496

LiNH₂

lithium amide

497

HBNH

Boranimine

¹Σ

C_∞v

498

CNH₂

Aminomethylidyne radical

²B₂

C_2v

499

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

500

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

501

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

502

HCNH

methyleneazane

²A^'

CS cis

503

HCNH

methyleneazane

²A^'

CS trans

504

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

505

H₂NN

Isodiazene

506

N₂H₂

(E)-diazene

¹A_g

C_2h

507

N₂H₂

(Z)-Diazene

¹A₁

C_2v

508

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

509

CH₂NH

Methanimine

¹A^'

C_s

510

CH₂NH⁺

Methanimine cation

511

CHNH₂

aminomethylene

512

CHNH₂⁺

Aminocarbene cation

513

CH₂PH

Phosphaethene

¹A^'

C_s

514

BH₂NH₂

Boranamine

515

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

516

N₂H₄

Hydrazine

¹A

C₂

517

N₂H₄⁺

hydrazine cation

²A_G

C_2h

518

P₂H₄

Diphosphine

¹A

C₂

519

CH₃NH₂

methyl amine

¹A^'

C_s

520

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

521

CH₃PH₂

Methyl phosphine

¹A^'

C_s

522

SiH₃NH₂

Silane, amino

523

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

524

BH₃PH₃

borane phosphine

525

BH₃NH₃

borane ammonia

¹A₁

C_3v

526

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

527

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

528

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

529

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

530

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

531

N₂H₇⁺

ammonia ammonium dimer

532

LiO

lithium oxide

²Σ

C_∞v

533

LiO^-

lithium oxide anion

¹Σ

C_∞v

534

LiO^-

lithium oxide anion

³Σ

C_∞v

535

LiO⁺

lithium oxide cation

³Σ

C_∞v

536

LiO⁺

lithium oxide cation

¹Σ

C_∞v

537

LiS

Lithium monosulfide

²Π

C_∞v

538

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

539

NaO

sodium monoxide

²Σ

C_∞v

540

NaO^-

sodium oxide anion

¹Σ

C_∞v

541

NaO⁺

sodium oxide cation

³Σ

C_∞v

542

Potassium monoxide

²Σ

C_∞v

543

KO⁺

Potassium monoxide cation

³Σ

C_∞v

544

NaS

Sodium sulfide

²Π

C_∞v

545

CuO

Copper Monoxide

²Π

C_∞v

546

LiSe

Lithium monoselenide

547

BeO

beryllium oxide

¹Σ

C_∞v

548

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

549

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

550

BeS

beryllium sulfide

¹Σ

C_∞v

551

MgO

magnesium oxide

¹Σ⁺

C_∞v

552

MgO^-

magnesium oxide anion

²Σ

C_∞v

553

MgO⁺

magnesium oxide cation

²Π

C_∞v

554

CaO

Calcium monoxide

¹Σ

C_∞v

555

MgS

magnesium sulfide

¹Σ

C_∞v

556

MgS^-

magnesium sulfide anion

²Σ

C_∞v

557

MgS⁺

magnesium sulfide cation

²Π

C_∞v

558

CaS

Calcium sulfide

¹Σ

C_∞v

559

ZnO

zinc monoxide

¹Σ

C_∞v

560

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

561

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

562

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

563

boron monoxide

²Σ

C_∞v

564

BO^-

boron monoxide anion

¹Σ

C_∞v

565

AlO

Aluminum monoxide

²Σ

C_∞v

566

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

567

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

568

boron sulfide

²Σ

C_∞v

569

BS^-

boron monosulfide anion

¹Σ

C_∞v

570

BS⁺

boron monosulfide cation

¹Σ

C_∞v

571

AlS

Aluminum sulfide

²Σ

C_∞v

572

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

573

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

574

ScO

Scandium monoxide

²Σ

C_∞v

575

GaO

Gallium monoxide

²Σ

C_∞v

576

GaS

Gallium monosulfide

577

BO⁺

boron monoxide cation

¹Σ

C_∞v

578

Carbon monoxide

¹Σ

C_∞v

579

Carbon monoxide

³Π

C_∞v

580

CO^-

carbon monoxide anion

²Π

C_∞v

581

CO⁺

carbon monoxide cation

²Σ

C_∞v

582

carbon monosulfide

¹Σ

C_∞v

583

CS^-

carbon monosulfide anion

²Π

C_∞v

584

CS⁺

carbon monosulfide cation

²Σ

C_∞v

585

SiO

Silicon monoxide

¹Σ

C_∞v

586

SiO^-

silicon monoxide anion

²Π

C_∞v

587

SiO⁺

silicon monoxide cation

²Σ

C_∞v

588

SiS

silicon monosulfide

¹Σ

C_∞v

589

SiS^-

silicon monosulfide anion

²Π

C_∞v

590

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

591

TiO

Titanium monoxide

³Δ

C_∞v

592

CSe

Carbon monoselenide

¹Σ

C_∞v

593

CSe^-

Carbon monoselenide anion

²Π

C_∞v

594

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

595

GeO

Germanium monoxide

¹Σ

C_∞v

596

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

597

GeS

Germanium monosulfide

¹Σ

C_∞v

598

SiSe

Silicon Monoselenide

599

SiSe⁺

Silicon Monoselenide cation

600

GeSe

Germanium monoselenide

601

Nitric oxide

²Π

C_∞v

602

NO^-

nitric oxide anion

³Σ

C_∞v

603

NO^-

nitric oxide anion

¹Δ

C_∞v

604

NO⁺

nitric oxide cation

¹Σ

C_∞v

605

Mononitrogen monosulfide

²Π

C_∞v

606

NS^-

nitrogen sulfide anion

³Σ

C_∞v

607

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

608

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

609

Phosphorus monoxide

²Π

C_∞v

610

PO^-

phosphorus monoxide anion

³Σ

C_∞v

611

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

612

phosphorus sulfide

²Σ

C_∞v

613

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

614

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

615

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

616

Vanadium monoxide

⁴Σ^-

617

AsO

Arsenic monoxide

²Π

C_∞v

618

NSe

Nitrogen monoselenide

²Π

C_∞v

619

AsS

Arsenic monosulfide

²Π

C_∞v

620

PSe

Phosphorus monoselenide

²Π

C_∞v

621

AsSe

Arsenic monoselenide

²Π

C_∞v

622

O₂

Oxygen diatomic

³Σ_g

D_∞h

623

O₂

Oxygen diatomic

¹Δ_g

D_∞h

624

O₂^-

oxygen diatomic anion

²Π

D_∞h

625

O₂^--

dioxygen dianion

626

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

627

Sulfur monoxide

³Σ

C_∞v

628

Sulfur monoxide

¹Σ

C_∞v

629

SO^-

sulfur monoxide anion

²Π

C_∞v

630

SO⁺

sulfur monoxide cation

²Π

C_∞v

631

S₂

Sulfur diatomic

³Σ_g

D_∞h

632

S₂

Sulfur diatomic

¹Σ

D_∞h

633

S₂^-

sulfur diatomic anion

²Π

D_∞h

634

S₂⁺

sulfur diatomic cation

²Π

D_∞h

635

SeO

Selenium monoxide

³Σ

C_∞v

636

SeO

Selenium monoxide

¹?

C_∞v

637

SeO^-

selenium monoxide anion

²Π

C_∞v

638

SeO⁺

selenium monoxide cation

²Π

C_∞v

639

SeS

Selenium monosulfide

³Σ

C_∞v

640

SeS^-

selenium monosulfide anion

²Π

C_∞v

641

SeS⁺

selenium monosulfide cation

²Π

C_∞v

642

Se₂

Selenium diatomic

³Σ_g

D_∞h

643

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

644

Se₂^-

selenium diatomic anion

²Π

D_∞h

645

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

646

LiOH

lithium hydroxide

¹Σ

C_∞v

647

NaOH

sodium hydroxide

¹Σ

C_∞v

648

KOH

Potassium hydroxide

¹Σ

C_∞v

649

BeOH

beryllium monohydroxide

²A^'

C_s

650

BeOH

beryllium monohydroxide

²Σ

C_∞v

651

MgOH

magnesium hydroxide

²A^'

C_s

652

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

653

HBO

Boron hydride oxide

¹Σ

C_∞v

654

HBS

hydrogen boron sulfide

¹Σ

C_∞v

655

COH

Hydroxymethylidyne

656

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

657

HCO

Formyl radical

²A^'

C_s

658

HCO^-

formyl anion

¹A^'

C_s

659

HCO⁺

Formyl cation

¹Σ

C_∞v

660

HCS

Thioformyl radical

²A^'

C_s

661

HCS^-

Thioformyl anion

¹A^'

C_s

662

HCS⁺

Thioformyl cation

¹Σ

C_∞v

663

HNO

Nitrosyl hydride

¹A^'

C_s

664

HNO^-

Nitrosyl hydride anion

²A^"

C_s

665

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

666

NOH

Hydroxyimidogen

³A^"

C_s

667

NOH⁺

O-protonated nitric oxide

²A^'

C_s

668

HNS

Sulfur imide

¹A^'

C_s

669

HNS^-

Sulfur imide anion

²A

C_s

670

HO₂

Hydroperoxy radical

²A^"

C_s

671

HO₂^-

Hydroperoxy anion

¹A^'

C_s

672

HO₂⁺

Hydroperoxy cation

³A^"

C_s

673

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

674

HSO⁺

Sulfur Monoxide, S-protonated

675

SOH

Sulfur Hydroxide

676

SOH⁺

Sulfur Monoxide, protonated

677

HS₂

Thiosulfeno radical

²A^"

C_s

678

H₂CO

Formaldehyde

¹A₁

C_2v

679

H₂CO^-

formaldehyde anion

²A^'

C_s

680

H₂CO^-

formaldehyde anion

681

H₂CO⁺

formaldehyde cation

²B₂

C_2v

682

HOCH

hydroxycarbene

¹A^'

CS trans

683

HOCH

hydroxycarbene

¹A^'

CS cis

684

H₂CS

Thioformaldehyde

¹A₁

C_2v

685

H₂CS^-

thioformaldehyde anion

686

H₂CS^-

thioformaldehyde anion

687

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

688

H₂CSe

Selenoformaldehyde

689

H₂NO

nitroxide

²B₁

C_2v

690

H₂NO

nitroxide

²A^'

C_s

691

H₂O₂

Hydrogen peroxide

¹A

C₂

692

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

693

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

694

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

695

H₂OO

water oxide

696

HOSH

hydrogen thioperoxide

697

H₂S₂

Disulfane

¹A

C₂

698

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

699

H₂Se₂

hydrogen diselenide

700

CH₂OH

Hydroxymethyl radical

²A

C₁

701

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

702

CH₃O

Methoxy radical

²A^'

C₁

703

CH₃O^-

methoxy anion

¹A₁

C_3v

704

CH₃O⁺

Methoxy cation

³A₁

C_3v

705

CH₃S

thiomethoxy

²A^'

C_3v

706

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

707

NH₂OH

hydroxylamine

¹A^'

C_s

708

NH₂OH⁺

Hydroxylamine cation

709

NH₃O

Ammonia Oxide

¹A₁

C_3v

710

H₂POH

Phosphinous acid

¹A₁^'

CS trans

711

H₂POH

Phosphinous acid

¹A₁^'

CS cis

712

H₃PO

Phosphine oxide

¹A₁

C_3v

713

NH₂SH

Thiohydroxylamine

714

NH₂SH

Thiohydroxylamine

715

NH₃S

sulfidoazane

716

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

717

CH₃OH

Methyl alcohol

¹A^'

C_s

718

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

719

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

720

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

721

CH₃OH⁺

Methyl alcohol cation

²A

C₁

722

CH₃SH

Methanethiol

¹A^'

C_s

723

CH₃SH⁺

Methanethiol cation

²A^"

C_s

724

SiH₃OH

silanol

725

CH₃SeH

Methane selenol

¹A^'

C_s

726

NH₂OH₂⁺

protonated hydroxylamine

727

NH₃OH⁺

N-protonated hydroxylamine

728

H₂OH₂O

water dimer

¹A^'

C_s

729

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

730

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

731

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

732

LiF

lithium fluoride

¹Σ

C_∞v

733

LiCl

lithium chloride

¹Σ

C_∞v

734

LiCl^-

lithium chloride anion

²Σ

C_∞v

735

LiCl⁺

lithium chloride cation

²Π

C_∞v

736

NaF

sodium fluoride

¹Σ

C_∞v

737

NaF^-

sodium fluoride anion

²Σ

C_∞v

738

NaF⁺

sodium fluoride cation

²Σ

C_∞v

739

Potassium Fluoride

¹Σ

C_∞v

740

NaCl

Sodium Chloride

¹Σ

C_∞v

741

NaCl^-

sodium chloride anion

²Σ

C_∞v

742

NaCl⁺

sodium chloride cation

²Π

C_∞v

743

KCl

Potassium Chloride

¹Σ

C_∞v

744

CuF

Copper monofluoride

¹Σ

C_∞v

745

LiBr

Lithium Bromide

¹Σ

C_∞v

746

LiBr^-

lithium bromide anion

²Σ

C_∞v

747

LiBr⁺

lithium bromide cation

²Π

C_∞v

748

CuCl

Copper monochloride

¹Σ

C_∞v

749

NaBr

Sodium Bromide

¹Σ

C_∞v

750

NaBr^-

sodium bromide anion

²Σ

C_∞v

751

NaBr⁺

sodium bromide cation

²Π

C_∞v

752

KBr

Potassium Bromide

¹Σ

C_∞v

753

LiF^-

lithium fluoride anion

²Σ

C_∞v

754

LiF⁺

lithium fluoride cation

²Π

C_∞v

755

BeF

Beryllium monofluoride

²Σ

C_∞v

756

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

757

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

758

BeCl

beryllium monochloride

²Σ

C_∞v

759

MgF

Magnesium monofluoride

²Σ

C_∞v

760

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

761

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

762

CaF

Calcium monofluoride

²Σ

C_∞v

763

MgCl

magnesium monochloride

²Σ

C_∞v

764

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

765

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

766

CaCl

calcium monochloride

²Σ

C_∞v

767

TiCl

Titanium Monochloride

⁴Σ

C_∞v

768

ZnF

Zinc monofluoride

²Σ

C_∞v

769

ZnCl

Zinc monochloride

²Σ

C_∞v

770

CaBr

Calcium monobromide

771

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

772

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

773

Boron monofluoride

¹Σ

C_∞v

774

BF^-

Boron monofluoride anion

²Π

C_∞v

775

BF⁺

Boron monofluoride cation

²Σ

C_∞v

776

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

777

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

778

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

779

BCl

boron monochloride

¹Σ

C_∞v

780

BCl^-

boron monochloride anion

²Π

C_∞v

781

BCl⁺

boron monochloride cation

²Σ

C_∞v

782

AlCl

Aluminum monochloride

¹Σ

C_∞v

783

AlCl^-

aluminum monochloride anion

²Π

C_∞v

784

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

785

ScF

Scandium monofluoride

¹Σ

C_∞v

786

BBr

Boron monobromide

¹Σ

C_∞v

787

GaF

Gallium monofluoride

¹Σ

C_∞v

788

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

789

AlBr

Aluminum monobromide

790

GaCl

Gallium monochloride

¹Σ_G

C_∞v

791

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

792

GaBr

Gallium monobromide

793

Fluoromethylidyne

²Π

C_∞v

794

CF^-

carbon monofluoride anion

³Σ

C_∞v

795

CF^-

carbon monofluoride anion

¹Σ

C_∞v

796

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

797

CCl

carbon monochloride

²Π

C_∞v

798

CCl^-

carbon monochloride anion

³Σ

C_∞v

799

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

800

SiF

silicon monofluoride

²Π

C_∞v

801

SiF^-

silicon monofluoride anion

³Σ

C_∞v

802

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

803

SiCl

Clorosilylidyne

²Π

C_∞v

804

SiCl^-

silicon monochloride anion

³Σ

C_∞v

805

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

806

CBr

Carbon monobromide

²Π

C_∞v

807

GeF

Germanium monofluoride

²Π

C_∞v

808

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

809

GeCl

Germanium monochloride

²Π

C_∞v

810

GeCl⁺

Germanium monochloride cation

811

SiBr

Silicon monobromide

²Π

C_∞v

812

SiBr⁺

Silicon monobromide cation

813

nitrogen fluoride

³Σ

C_∞v

814

nitrogen fluoride

¹Σ

C_∞v

815

NF^-

nitrogen monofluorine anion

²Π

C_∞v

816

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

817

NCl

nitrogen monochloride

³Σ

C_∞v

818

NCl

nitrogen monochloride

¹Σ

C_∞v

819

NCl^-

nitrogen monochloride anion

²Π

C_∞v

820

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

821

phosphorus monofluoride

³Σ

C_∞v

822

phosphorus monofluoride

¹Δ

C_∞v

823

PF^-

phosphorus monofluoride anion

²Π

C_∞v

824

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

825

PCl

phosphorus chloride

³Σ

C_∞v

826

PCl

phosphorus chloride

¹Σ

C_∞v

827

PCl^-

phosphorus monochloride anion

²Π

C_∞v

828

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

829

AsF

Arsenic monofluoride

³Σ

C_∞v

830

AsF

Arsenic monofluoride

¹Δ

C_∞v

831

NBr

nitrogen monobromide

³Σ^-

C_∞v

832

AsCl

Arsenic monochloride

³Σ

C_∞v

833

PBr

Phosphorus monobromide

834

Oxygen monofluoride

²Π

C_∞v

835

FO^-

flourine oxide anion

¹Σ

C_∞v

836

FO⁺

fluorine monoxide cation

³Σ

C_∞v

837

ClO

Monochlorine monoxide

²Π

C_∞v

838

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

839

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

840

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

841

Monosulfur monofluoride

²Π

C_∞v

842

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

843

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

844

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

845

SCl

sulfur monochloride

²Π

C_∞v

846

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

847

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

848

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

849

BrO

Bromine monoxide

²Π

C_∞v

850

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

851

BrO⁺

Bromine monoxide cation

852

SeF

Selenium monofluoride

²Π

C_∞v

853

SBr

Sulfur monobromide radical

854

SBr⁺

Sulfur monobromide cation

855

SeCl

Selenium monochloride

²Π

C_∞v

856

SeBr

Selenium monobromide

857

BrCl

Bromine monochloride

¹Σ

C_∞v

858

F₂

Fluorine diatomic

¹Σ_g

D_∞h

859

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

860

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

861

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

862

ClF^-

clorine monofluoride anion

²Σ

C_∞v

863

ClF⁺

clorine monofluoride cation

²Π

C_∞v

864

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

865

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

866

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

867

BrF

Bromine monofluoride

¹Σ

C_∞v

868

BrF^-

bromine fluoride anion

²Σ

C_∞v

869

BrF⁺

bromine fluoride cation

²Π

C_∞v

870

BrCl^-

bromine chloride anion

²Σ

C_∞v

871

BrCl⁺

bromine chloride cation

²Π

C_∞v

872

Br₂

Bromine diatomic

¹Σ_g

D_∞h

873

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

874

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

875

HCF

Fluoromethylene

¹A^'

C_s

876

HCF

Fluoromethylene

³A^"

C_s

877

HCCl

Chloromethylene

¹A^'

C_s

878

HCCl

Chloromethylene

³A^"

C_s

879

HSiF

fluorosilylene

880

HSiCl

Chlorosilylene

881

HSiBr

monobromosilylene

882

CHBr

bromomethylene

¹A^'

C_s

883

CHBr

bromomethylene

³A^"

C_s

884

HOF

Hypofluorous acid

¹A^'

C_s

885

DOCl

Hypochlorous acid-d

¹A^'

C_s

886

HOCl

hypochlorous acid

¹A^'

C_s

887

HOCl⁺

hypochlorous acid cation

888

HOBr

Hypobromous acid

¹A^'

C_s

889

HOBr⁺

Hypobromous acid cation

²A^"

C_s

890

F₂H⁺

Fluorine, protonated

¹A^'

C_s

891

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

892

ClFH⁺

Chlorine fluoride, F-protonated

893

FClH⁺

Chlorine fluoride, Cl-protonated

894

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

895

CH₂Br

bromomethyl radical

²A^'

C_s

896

CH₂Br

bromomethyl radical

897

CH₂F

fluoromethyl radical

²A

C_s

898

CH₂F⁺

fluoromethyl cation

899

CH₂Cl⁺

chloromethyl cation

900

CH₂Cl

chloromethyl radical

²A^'

C_s

901

CH₂Cl

chloromethyl radical

²B₁

C_2v

902

NH₂F

monofluoroamine

¹A^'

C_s

903

NH₂Cl

chloramine

¹A^'

C_s

904

CH₃F⁺

methyl fluoride cation

905

CD₃F

methylfluoride-d3

¹A₁

C_3v

906

CH₃F

Methyl fluoride

¹A₁

C_3v

907

CD₃Cl

methyl chloride d3

¹A₁

C_3v

908

CH₃Cl

Methyl chloride

¹A₁

C_3v

909

CH₃Cl⁺

Methyl chloride cation

910

SiH₃F

monofluorosilane

¹A₁

C_3v

911

SiH₃Cl

chlorosilane

¹A₁

C₁

912

CH₃Br

methyl bromide

¹A₁

C_3v

913

GeH₃F

monofluorogermane

914

GeH₃Cl

monochlorogermane

915

SiH₃Br

bromosilane

¹A₁

C_3v

916

CH₃I

methyl iodide

¹A₁

C_3v

917

NH₃Cl⁺

protonated monochloroammonia

918

CH₃ClH⁺

methyl chloride, protonated

919

NH₄Cl

Ammonium chloride

920

LiNe⁺

Lithium Neon cation

921

Ne₂

Neon diatomic

¹Σ_g

D_∞h

922

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

923

Ar₂

Argon diatomic

¹S_g

D_∞h

924

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

925

Li₃

Lithium trimer

²B₂

C_2v

926

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

927

C₃

carbon trimer

¹Σ_g

D_∞h

928

C₃

carbon trimer

¹A₁

C_2v

929

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

930

SiC₂

Silicon dicarbide

931

C₃H₃

cyclopropenyl radical

²A^'

C_s

932

C₃H₃

Propargyl radical

²B₁

C_s

933

C₃H₃^-

Propargyl anion

¹A^'

C_s

934

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

935

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

936

C₃H₄

cyclopropene

¹A₁

C_2v

937

CH₂CCH₂

allene

¹A₁

D_2d

938

CH₃CCH

propyne

¹A^'

C_3v

939

C₃H₅

Allyl radical

²A₂

C_2v

940

C₃H₅⁺

Allyl cation

¹A₁

C_2v

941

CH₃CHCH

1-propenyl radical

²A^'

C_s

942

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

943

C₃H₆

Cyclopropane

¹A₁^'

D_3h

944

CH₂CHCH₃

Propene

¹A^'

C_s

945

C₃H₇

n-Propyl radical

²A^"

C₁

946

C₃H₇⁺

cyclopropane, protonated

947

CH₃CHCH₃

Isopropyl radical

²A

C₂

948

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

949

C₃H₈

Propane

¹A₁

C_2v

950

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

951

Si₃H₈

trisilane

952

LiCN

lithium cyanide

¹Σ

C*V LiCN

953

LiCN

lithium cyanide

¹A^'

C_s

954

LiCN

lithium cyanide

¹Σ

C*V LiNC

955

NaCN

Sodium Cyanide

¹Σ

C_∞v

956

NaCN

Sodium Cyanide

¹A

C_s

957

NaCN

Sodium Cyanide

¹Σ

C_∞v

958

KCN

Potassium cyanide

¹Σ

C_∞v

959

KCN

Potassium cyanide

¹Σ

C_∞v

960

KCN

Potassium cyanide

¹A^'

C_s

961

ZnCN

Zinc monocyanide

²Σ

C_∞v

962

ZnNC

Zinc isocyanide

²Σ

C_∞v

963

AlCN

Aluminum monocyanide

964

AlNC

Aluminum isocyanide

965

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

966

CNN

Diazocarbene

967

NCN

Cyanoimidogen

³Σ_g

D_∞h

968

NCN

Cyanoimidogen

¹Σ_g

D_∞h

969

N₃

azide radical

²Π_g

D_∞h

970

N₃^-

azide anion

¹Σ_G

D_∞h

971

N₃⁺

azide cation

³Σ_g

D_∞h

972

N₃⁺

azide cation

³Σ

C_∞v

973

HCCN

cyanomethylene

³A^"

C_s

974

HCCN

cyanomethylene

³Σ

C_∞v

975

HCCN

cyanomethylene

976

HN₃

hydrogen azide

¹A^'

C_s

977

HN₃⁺

Hydrazoic acid cation

978

HNCNH

diiminomethane

¹A

C₂

979

CH₂N₂

diazirine

¹A₁

C_2v

980

CH₂NN

diazomethane

¹A₁

C_2v

981

NH₂CN

cyanamide

¹A^'

C_s

982

NH₂CN

cyanamide

¹A₁

C_2v

983

HNNNH⁺

1,2-Triazadienium

984

NH₂NN⁺

hydrazoic acid, protonated

985

CH₃CN

Acetonitrile

¹A₁

C_3v

986

CH₃CN^-

acetonitrile anion

²E

C_3v

987

CH₃CN^-

acetonitrile anion

²A^'

C_s

988

CH₃CN⁺

Acetonitrile cation

²E

C_3v

989

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

990

CH₃NC

methyl isocyanide

¹A₁

C_3v

991

CHNCH₂

2H-Azirine

992

CHNHCH

1H-Azirine

993

H₂CCNH

Ethenimine

994

H₂CNCH

methyleneaminomethylene

995

HCCNH₂

Ethynamine

996

HCNCH₂⁺

2H-Azirine cation

997

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

998

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

999

NH₂CNH⁺

cyanamide, cn protonated

1000

NH₃CN⁺

cyanamide, amine protonated

1001

CH₂CHNH

vinylazine

²A^"

CS cis

1002

CH₂CHNH

vinylazine

²A^"

CS trans

1003

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1004

NHCHNH₂

aminomethanimine

¹A

C₁

1005

C₂H₅N

Aziridine

¹A^'

C₁

1006

CH₂CHNH₂

aminoethene

¹A

C₁

1007

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1008

CH₃CHNH

ethanimine

¹A^'

CS NH up

1009

CH₃CHNH

ethanimine

¹A^'

CS NH down

1010

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1011

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1012

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1013

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1014

CH₃CH₂NH₂

Ethylamine

1015

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1016

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1017

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1018

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1019

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1020

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1021

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1022

Li₂S

dilithium sulfide

¹A₁

C_2v

1023

Na₂O

disodium monoxide

¹Σ_g

Linear

1024

Na₂O

disodium monoxide

¹A₁

C_2v

1025

Na₂S

Sodium sulfide

1026

Na₂S

Sodium sulfide

1027

LiO₂

Lithium dioxide

1028

NaO₂

Sodium superoxide

1029

CCO

Dicarbon monoxide

³Σ

C_∞v

1030

CCO

Dicarbon monoxide

¹Π

C_∞v

1031

CNO^-

fulminate

¹Σ

C_∞v

1032

NCO

isocyanato radical

²Π

C_∞v

1033

NCO^-

cyanate

¹Σ

C_∞v

1034

SCN

thiocyanato radical

²Π

C_∞v

1035

SCN^-

thiocyanide anion

¹Σ

C_∞v

1036

BO₂

Boron dioxide

²A^'

D_∞h

1037

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1038

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1039

N₂O

Nitrous oxide

¹Σ

C_∞v

1040

N₂O^-

Nitrous oxide anion

²A^'

C_s

1041

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1042

NNS

Nitrogen sulfide

¹Σ

C_∞v

1043

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1044

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1045

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1046

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1047

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1048

OCS

Carbonyl sulfide

¹Σ

C_∞v

1049

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1050

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1051

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1052

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1053

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1054

TiO₂

Titanium dioxide

¹A₁

C_2v

1055

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1056

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1057

OCSe

Carbonyl selenide

¹Σ

C_∞v

1058

SCSe

Carbon sulfide selenide

1059

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1060

CSe₂

Carbon diselenide

¹A₁

D_∞h

1061

NO₂

Nitrogen dioxide

²A₁

C_2v

1062

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1063

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1064

NSO

sulfinyl amidogen

1065

PO₂

Phosphorus dioxide

²A₁

C_2v

1066

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1067

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1068

SNO

Nitrogen oxide sulfide

1069

AsO₂

Aresenic dioxide

²A₁

C_2v

1070

O₃

Ozone

¹A₁

C_s

1071

O₃^-

Ozone anion

²B₁

C_2v

1072

O₃⁺

Ozone cation

²A₁

C_2v

1073

SO₂

Sulfur dioxide

¹A₁

C_2v

1074

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1075

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1076

SSO

Disulfur monoxide

¹A^'

C_s

1077

S₃

Sulfur trimer

¹A₁

C_2v

1078

S₃

Sulfur trimer

1079

S₃^-

Sulfur trimer anion

²B₁

C_2v

1080

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1081

SeO₂

Selenium dioxide

¹A₁

C_2v

1082

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1083

HCCO

ketenyl radical

²Π

C_∞v

1084

HCCO

ketenyl radical

²A^"

C_s

1085

HCNO

fulminic acid

¹Σ

C_∞v

1086

HCNO

fulminic acid

¹A^'

C_s

1087

HNCO

Isocyanic acid

¹A^'

C_s

1088

HOCN

cyanic acid

¹A^'

C_s

1089

HNCS

Isothiocyanic acid

1090

HSCN

thiocyanic acid

¹A^'

C_s

1091

HCO₂^-

formate anion

¹A₁

C_2v

1092

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1093

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1094

HCOO

formate neutral radical

²A^'

C_s

1095

HOCO

Hydrocarboxyl radical

¹A^'

cis

1096

HOCO

Hydrocarboxyl radical

¹A^'

trans

1097

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1098

HNO₂

Nitrous acid

¹A^'

C_s

1099

HNO₂⁺

nitrous acid cation

²A^'

C_s

1100

O₃H⁺

protonated ozone

¹A^'

C_s

1101

O₃H⁺

protonated ozone

1102

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1103

C₂H₂O

Oxirene

¹A₁

C_2v

1104

CH₂CO

Ketene

¹A₁

C_2v

1105

CH₂CO⁺

Ketene cation

²B₁

C_2v

1106

HCCOH

ethynol

¹A^'

C_s

1107

CH₂CS

Thioketene

1108

Be(OH)₂

Beryllium hydroxide

1109

Be(OH)₂

Beryllium hydroxide

1110

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1111

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1112

NH₂NO

Nitrosamide

¹A

C₁

1113

CH₂O₂

Dioxirane

¹A₁

C_2v

1114

H₂COO

Dioxymethyl radical

²A^'

C_s

1115

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1116

HCOOH

Formic acid

¹A^'

C_s

1117

HCOOH

Formic acid

1118

H₂O₃

Hydrogen trioxide

¹A

C₂

1119

HSSSH

trisulfane

¹A

C₂

1120

HSSSH

trisulfane

¹A^'

C_s

1121

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1122

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1123

BH₃CO

Borane carbonyl

¹A₁

C_3v

1124

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1125

CH₂CHO

Vinyloxy radical

²A^"

C_s

1126

CH₂COH⁺

ketene, protonated

1127

CH₃CO

Acetyl radical

²A^'

C_s

1128

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1129

CH₂NOH

formaldoxime

¹A^'

C_s

1130

CH₃NO

nitrosomethane

¹A^'

C_s

1131

CHONH₂

formamide

¹A^'

Planar

1132

CHONH₂

formamide

¹A

Non-Planar

1133

CNOH₃

1,2-oxaziridine

¹A

C₁

1134

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1135

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1136

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1137

CHSNH₂

thioformamide

1138

NHCHSH

Methanimidothioic acid

1139

CH₂OOH

CH2OOH radical

²A

C₁

1140

CH₃OO

methylperoxy radical

²A^"

C_s

1141

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1142

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1143

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1144

C₂H₄O⁺

ethylene oxide cation

1145

CH₂CHOH

ethenol

¹A^'

C_s

1146

CH₃CHO

Acetaldehyde

¹A^'

C_s

1147

CH₃CHO⁺

acetaldehyde cation

1148

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1149

C₂H₄S

Thiirane

¹A₁

C_2v

1150

CH₂CHSH

Ethenethiol

1151

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1152

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1153

NH₂CHOH⁺

Formamide, O-protonated

1154

CH₂(OH)₂

methanediol

¹A

C₂

1155

CH₃OOH

Methyl peroxide

¹A

C₁

1156

CH₃SSH

Hydrogen methyl disulfide

1157

HSCH₂SH

Methanedithiol

1158

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1159

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1160

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1161

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1162

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1163

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1164

CH₃OCH₂

methoxymethyl radical

²A

C₁

1165

NH₂CH₂OH

aminomethanol

1166

CH₃CH₂OH

Ethanol

¹A^'

C_s

1167

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1168

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1169

CH₃CH₂SH

ethanethiol

¹A

C₁

1170

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1171

CH₃SCH₃⁺

dimethyl sulfide cation

1172

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1173

CuF₂

Copper difluoride

²Π_g

D_∞h

1174

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1175

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1176

ClCN

chlorocyanogen

¹Σ

C_∞v

1177

BrCN

Cyanogen bromide

¹Σ

C_∞v

1178

FBO

Boron monofluoride monoxide

1179

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1180

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1181

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1182

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1183

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1184

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1185

BeBr₂

Beryllium bromide

1186

CaBr₂

Calcium dibromide

1187

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1188

FCO

Carbonyl fluoride

²A^'

C_s

1189

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1190

ClCO

carbonyl monochloride

²A^'

C_s

1191

BF₂

Boron difluoride radical

²A₁

C_2v

1192

FNO

Nitrosyl fluoride

¹A^'

C_s

1193

ClNO

Nitrosyl chloride

¹A^'

C_s

1194

FNS

Thionitrosyl fluoride

¹A^'

C_s

1195

FSN

Thiazyl fluoride

¹A^'

C_s

1196

OPCl

Phosphorus oxychloride

1197

BrNO

Nitrosyl bromide

¹A^'

C_s

1198

CF₂

Difluoromethylene

¹A₁

D_∞h

1199

CF₂

Difluoromethylene

³B₁

C_2v

1200

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1201

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1202

CFCl

chlorofluoromethylene

¹A^'

C_s

1203

SiF₂

Silicon difluoride

¹A₁

C_2v

1204

SiF₂

Silicon difluoride

³B₁

C_2v

1205

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1206

CCl₂

dichloromethylene

¹A₁

C_2v

1207

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1208

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1209

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1210

GeF₂

Germanium difluoride

¹A₁

C_2v

1211

GeCl₂

Germanium dichloride

¹A₁

C_2v

1212

CBr₂

dibromomethylene

¹A₁

C_2v

1213

CBr₂

dibromomethylene

³B₁

C_2v

1214

FOO

Dioxygen monofluoride radical

²A^"

C_s

1215

FOO⁺

Fluorine dioxide cation

1216

ClOO

chloroperoxy radical

²A^"

C_s

1217

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1218

OClO

Chlorine dioxide

²B₁

D_∞h

1219

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1220

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1221

ClSO

Sulfur chloride oxide

²A^"

C_s

1222

ClS₂

Sulfur chloride

²A^"

C_s

1223

BrOO

Bromine dioxide

1224

OBrO

Bromine dioxide radical

²B₁

C_2v

1225

NF₂

Difluoroamino radical

²B₁

C_2v

1226

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1227

PF₂

Phosphorus difluoride

1228

PF₂⁺

Phosphorus difluoride cation

1229

FClO

chlorosyl fluoride

¹A^'

C_s

1230

F₂O

Difluorine monoxide

¹A₁

C_2v

1231

ClOF

Chlorine hypofluorite

¹A^'

C_s

1232

SF₂

sulfur difluoride

¹A₁

C_2v

1233

SF₂^-

sulfur difluoride anion

²A^'

C_s

1234

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1235

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1236

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1237

SCl₂

Sulfur dichloride

¹A₁

C_2v

1238

SeF₂

Selenium difluoride

1239

BrOCl

Bromine hypochlorite

¹A^'

C_s

1240

SeCl₂

Selenium Dichloride

1241

SBr₂

Sulfur dibromide

1242

SeBr₂

Selenium dibromide

1243

BrOBr

Bromine oxide

¹A₁

C_2v

1244

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1245

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1246

Br₃^-

tribromide anion

1247

SFCl

Sulfur chloride fluoride

1248

HCCF

Fluoroacetylene

¹Σ

C_∞v

1249

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1250

HCCCl

Chloroacetylene

¹Σ

C_∞v

1251

HCCBr

bromoacetylene

¹Σ

C_∞v

1252

HFCO

formyl fluoride

¹A^'

C_s

1253

HFCO⁺

formyl fluoride cation

²A^'

C_s

1254

COHCl

Formyl chloride

¹A^'

C_s

1255

COHBr

Formyl bromide

¹A^'

C_s

1256

BHF₂

Difluoroborane

¹A₁

C_2v

1257

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1258

CHCl₂

dichloromethyl radical

²B₁

C_2v

1259

CHCl₂

dichloromethyl radical

²A^'

C_s

1260

CHF₂

difluoromethyl radical

²A

C_s

1261

CHF₂⁺

difluoromethyl cation

1262

CHFCl

Chlorofluoromethyl radical

1263

CHFCl⁺

Chlorofluoromethyl cation

1264

CHCl₂⁺

dichloromethyl cation

1265

CHBr₂

dibromomethyl radical

1266

HOClO

Chlorous acid

¹A

C₁

1267

NHF₂

difluoramine

1268

NHCl₂

dichloroamine

1269

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1270

CH₂FCl

fluorochloromethane

¹A^'

C_s

1271

SiH₂F₂

difluorosilane

1272

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1273

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1274

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1275

CH₂FI

fluoroiodomethane

1276

CH₂Br₂

dibromomethane

¹A₁

C_2v

1277

CH₂I₂

Diiodomethane

1278

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1279

CH₃MgBr

Methyl Magnesium Bromide

1280

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1281

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1282

C₂H₃Br

vinyl bromide

¹A^'

C_s

1283

CH₂FOH

fluoromethanol

1284

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1285

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1286

CHClCH₃

1-chloroethyl radical

²A

C₁

1287

C₂H₅F

fluoroethane

¹A^'

C_s

1288

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1289

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1290

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1291

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1292

C₄

Carbon tetramer

³Σ_g

D_∞h

1293

C₄

Carbon tetramer

1294

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1295

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1296

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1297

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1298

C₄H₄

cyclobutadiene

¹A_g

D_2h

1299

C₄H₄

Tetrahedrane

1300

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1301

C₄H₆

1-Methylcyclopropene

¹A

C₁

1302

C₄H₆

Cyclobutene

¹A₁

C_2v

1303

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1304

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1305

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1306

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1307

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1308

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1309

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1310

C₄H₈

methylcyclopropane

¹A^'

C_s

1311

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1312

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1313

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1314

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1315

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1316

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1317

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1318

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1319

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1320

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1321

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1322

Li₃N

trilithium nitride

¹A^'

D_3h

1323

Li₃N

trilithium nitride

¹A₁

C_3v

1324

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1325

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1326

P₄

Phosphorus tetramer

¹A₁

T_d

1327

As₄

Arsenic tetramer

¹A₁

T_d

1328

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1329

H₂CNCN

cyanamide, methylene

1330

HNCCNH

Ethenediimine

1331

C₃H₃N

acrylonitrile

¹A^'

C_s

1332

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1333

CH₃N₃

methyl azide

¹A^'

C_s

1334

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1335

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1336

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1337

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1338

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1339

CH₅N₃

Guanidine

¹A

C₁

1340

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1341

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1342

H₂NCHCHNH₂

diaminoethylene

1343

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1344

CH₆N₃⁺

guanidinium

¹A₁

D₃

1345

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1346

CH₇N₃

triaminomethane

1347

C₄H₈

cyclobutane

¹A₁

D_2d

1348

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1349

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1350

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1351

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1352

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1353

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1354

N(SiH₃)₃

trisilylamine

1355

(CH₃)₃NH⁺

protonated trimethyl amine

1356

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1357

K₂O₂

dipotassium dioxide

1358

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1359

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1360

ONNO

NO dimer

¹A_g

trans C2H

1361

ONNO

NO dimer

¹A₁

cis C2V

1362

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1363

CO₃

Carbon trioxide

¹A₁

C_2v

1364

CO₃^--

carbonate

¹A₁^'

D_3h

1365

CS₃^--

Carbonotrithioate

1366

NO₃^-

nitrate anion

¹A₁^'

D_3h

1367

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1368

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1369

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1370

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1371

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1372

SO₃^--

Sulfate dianion

1373

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1374

SeO₃

selenium trioxide

¹A₁^'

D_3h

1375

S₄

Sulfur tetramer

1376

S₄

Sulfur tetramer

1377

S₄

Sulfur tetramer

1378

HCO₃^-

bicarbonate anion

1379

HNO₃

Nitric acid

¹A^'

C_s

1380

HSO₃

Hydroxysulfonyl radical

²A

C₁

1381

NH₂NO₂

nitramide

¹A^'

C_s

1382

C₃H₂O

Propadienal

1383

C₃H₂O

Propadienal

1384

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1385

H₂CO₃

Carbonic acid

¹A₁

C_2v

1386

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1387

H₂SO₃

Sulfurous acid

¹A^'

C_s

1388

C₂H₃NO

Nitrosoethylene

1389

CH₃NCO

methylisocyante

1390

HOCH₂CN

cyanomethanol

1391

CH₃COO^-

acetate anion

¹A^'

eclipsed

1392

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1393

CH₃ONO

Methyl nitrite

¹A^'

C₁

1394

NH₂COOH

Carbamic acid

¹A^'

C_s

1395

NH₂COOH

Carbamic acid

¹A

C₁

1396

H₃BO₃

Boric acid

¹A^'

C_3h

1397

H₃AlO₃

Aluminum hydroxide

1398

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1399

C₃H₄O

allenol

¹A^'

C_s

1400

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1401

CH₂CHCHO

Acrolein

¹A^'

C_s

1402

CH₂CHCHO

Acrolein

1403

NH₂CONH₂

Urea

¹A

C₂

1404

NH₂CONH₂

Urea

¹A^'

C_s

1405

NH₂CONH₂

Urea

¹A₁

C_2v

1406

NH₂CSNH₂

Thiourea

¹A

C₂

1407

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1408

CH₃COOH

Acetic acid

¹A^'

C_s

1409

CH₃OCHO

methyl formate

¹A^'

C_s

1410

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1411

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1412

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1413

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1414

CH₂C(OH)NH₂

1-amino vinyl alchohol

1415

CH₃C(OH)=NH

Ethaninidic acid

1416

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1417

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1418

CH₃CONH₂

Acetamide

¹A^'

C₁

1419

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1420

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1421

CH₃CSNH₂

Ethanethioamide

1422

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1423

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1424

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1425

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1426

C₃H₅OH

Cyclopropanol

¹A

C₁

1427

C₃H₆O

2-Propen-1-ol

¹A

C₁

1428

C₃H₆O

Acetone enol

¹A^'

C_s

1429

C₃H₆O

Oxetane

¹A₁

C_2v

1430

C₃H₆O

Oxetane

¹A^'

C_s

1431

C₃H₆O

Propylene oxide

¹A

C₁

1432

CH₃CH₂CHO

Propanal

¹A^'

C_s

1433

CH₃COCH₃

Acetone

¹A₁

C_2v

1434

CH₃COCH₃^-

acetone anion

²A^'

C_s

1435

C₃H₆S

Thietane

¹A^'

C_s

1436

C₃H₆S

Thiirane, methyl-

¹A

C₁

1437

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1438

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1439

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1440

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1441

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1442

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1443

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1444

C₃H₇OH

1-Propanol

¹A^'

C_s

1445

C₃H₇OH

1-Propanol

1446

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1447

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1448

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1449

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1450

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1451

Li₂F₂

Lithium fluoride dimer

1452

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1453

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1454

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1455

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1456

FNO₂

Nitryl fluoride

¹A₁

C_2v

1457

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1458

ClNO₂

Nitryl chloride

¹A₁

C_2v

1459

ClONO

chlorine nitrite

¹A^'

CS cis

1460

BrONO

Bromine nitrite

¹A^'

CS trans

1461

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1462

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1463

CF₂O

Carbonic difluoride

¹A₁

C_2v

1464

CF₂O⁺

Carbonic difluoride cation

1465

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1466

CCl₂O

Phosgene

¹A₁

C_2v

1467

Cl₂CS

Thiophosgene

¹A₁

C_2v

1468

COBr₂

Carbonic dibromide

¹A₁

C_2v

1469

BF₃

Borane, trifluoro-

¹A^'

D_3h

1470

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1471

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1472

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1473

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1474

BF₃⁺

boron trifluoride cation

1475

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1476

BClF₂

Chlorodifluoroborane

1477

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1478

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1479

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1480

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1481

BCl₃⁺

Boron Trichloride cation

1482

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1483

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1484

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1485

BBr₃

Boron tribromide

¹A₁^'

D_3h

1486

ClO₃^-

chlorate anion

¹A₁

C_3v

1487

CF₃

Trifluoromethyl radical

²A₁

C_3v

1488

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1489

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1490

CF₂Cl

difluorochloromethyl radical

1491

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1492

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1493

CFCl₂

dichlorofluoromethyl radical

1494

CCl₃

Trichloromethyl radical

²A₁

C₃

1495

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1496

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1497

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1498

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1499

CBr₃

tribromomethyl radical

1500

FOOF

Perfluoroperoxide

¹A

C₂

1501

ClO₂F

Chloryl fluoride

¹A^'

C_s

1502

F₂SO

Thionyl Fluoride

¹A^'

C_s

1503

ClOOCl

Dichlorine dioxide

¹A

C₂

1504

FSSF

Difluorodisulfane

¹A

C₂

1505

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1506

SOCl₂

thionyl chloride

¹A^'

C_s

1507

SSCl₂

Thiothionyl chloride

1508

SeOCl₂

selenium oxychloride

¹A^'

C_s

1509

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1510

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1511

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1512

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1513

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1514

NCl₃

nitrogen trichloride

¹A₁

C_3v

1515

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1516

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1517

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1518

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1519

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1520

ClSSCl

Disulfur dichloride

¹A

C₂

1521

SF₃

Sulfur trifluoride

²A^'

C_s

1522

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1523

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1524

BrF₃

Bromine trifluoride

¹A₁

C_2v

1525

HClO₃

Chloric Acid

¹A^'

C_s

1526

HClO₃

Chloric Acid

¹A

C₁

1527

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1528

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1529

SiHF₃

trifluorosilane

1530

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1531

CDCl₃

trichloromethane-d

¹A₁

C_3v

1532

CHCl₃

Chloroform

¹A₁

C_3v

1533

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1534

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1535

CHFClBr

fluorochlorobromomethane

¹A

C₁

1536

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1537

CHF₂I

difluoroiodomethane

1538

CHBr₂F

dibromofluoromethane

1539

CHFClI

fluorochloroiodomethane

1540

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1541

CHBr₃

bromoform

¹A₁

C_3v

1542

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1543

AsF₃H⁺

Arsenic trifluoride, protonated

1544

C₂H₂F₂

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

¹A_g

C_2h

1545

C₂H₂F₂

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

¹A₁

C_2v

1546

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1547

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1548

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1549

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1550

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1551

CHClCHCl

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

¹A_g

C_2h

1552

CHClCHCl

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

¹A₁

C_2v

1553

CHBrCHBr

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

1554

CHBrCHBr

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

1555

CH₃COF

Acetyl fluoride

¹A^'

NULL

1556

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1557

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1558

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1559

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1560

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1561

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1562

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1563

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1564

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1565

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1566

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1567

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1568

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1569

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1570

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1571

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1572

CH₂CHCH₂F

Allyl Fluoride

1573

CH₂CHCH₂F

Allyl Fluoride

1574

CH₃CHCHF

trans-1-Fluoro-1-propene

1575

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1576

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1577

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1578

CH₂FCH₂OH

2-fluoroethanol

1579

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1580

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1581

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1582

CH₂FCH₂CH₃

1-Fluoropropane

1583

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1584

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1585

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1586

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1587

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1588

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1589

B₅H₉

pentaborane9

1590

C₅H₄

pentatetraene

1591

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1592

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1593

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1594

C₅H₆

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

¹A^'

C_s

1595

C₅H₆

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

¹A^'

C_s

1596

C₅H₆

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

¹A^'

C_s

1597

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1598

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1599

C₅H₆

Propellane

¹A₁

D_3h

1600

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1601

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1602

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1603

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1604

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1605

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1606

C₅H₈

1,4-Pentadiene

¹A

C₂

1607

C₅H₈

1-pentyne

¹A^'

C_s

1608

C₅H₈

2,3-Pentadiene

¹A

C₁

1609

C₅H₈

Bicyclo[1.1.1]pentane

1610

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1611

C₅H₈

Cyclopentene

¹A^'

C_s

1612

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1613

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1614

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1615

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1616

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1617

C₅H₁₀

Cyclopentane

¹A

C₁

1618

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1619

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1620

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1621

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1622

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1623

C₅H₁₂

Pentane

¹A₁

C_2v

1624

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1625

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1626

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1627

C₃H₂N₂

Malononitrile

¹A₁

C_s

1628

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1629

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1630

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1631

C₄H₄N

pyrrolide radical

²A₂

C_2v

1632

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1633

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1634

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1635

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1636

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1637

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1638

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1639

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1640

C₄H₅N

Pyrrole

¹A₁

C_2v

1641

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1642

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1643

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1644

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1645

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1646

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1647

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1648

C₅H₈

Spiropentane

¹A₁

D_2d

1649

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1650

C₄H₉N

Pyrrolidine

¹A^'

C_s

1651

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1652

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1653

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1654

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1655

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1656

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1657

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1658

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1659

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1660

B₂O₃

diboron trioxide

1661

B₂O₃

diboron trioxide

1662

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1663

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1664

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1665

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1666

PO₄^---

phosphate

¹A₁

T_d

1667

SO₄^--

sulfate

¹A₁

T_d

1668

HOONO₂

peroxy nitric acid

¹A

C₁

1669

HSO₄^-

bisulfate anion

¹A^'

C_s

1670

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1671

CHOCOOH

oxo acetic acid

¹A^'

C_s

1672

CHOOCHO

diformyl ether

1673

H₂SO₄

Sulfuric acid

¹A

C₁

1674

H₂SeO₄

Selenic acid

¹A

C₂

1675

C₃H₃NO

Isoxazole

¹A^'

C_s

1676

C₃H₃NO

Oxazole

¹A^'

C_s

1677

C₃H₃NS

Thiazole

1678

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1679

H₃PO₄

Phosphoric Acid

¹A

C₃

1680

C₄H₄O

Furan

¹A₁

C₂

1681

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1682

C₄H₄S

Thiophene

¹A₁

C_2v

1683

C₄H₄Se

selenophene

1684

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1685

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1686

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1687

HOCHCCHOH

allenediol

¹A

C₂

1688

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1689

C₂H₄O₃

trioxolane124

¹A

C₂

1690

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1691

CH₂CHCONH₂

Acrylamide

¹A

C_s

1692

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1693

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1694

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1695

H₂NCH₂COOH

Glycine

¹A^'

C_s

1696

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1697

C₄H₆O

cis-2-butenal

¹A

C_s

1698

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1699

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1700

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1701

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1702

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1703

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1704

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1705

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1706

CH₂CHSCHCH₂

Divinyl sulfide

1707

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1708

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1709

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1710

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1711

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1712

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1713

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1714

C₃H₇NO

dimethylformamide

¹A^'

C_s

1715

C₃H₇NO

Propanamide

¹A^'

C₁

1716

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1717

C₄H₈O

Cyclobutanol

¹A^'

C₁

1718

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1719

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1720

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1721

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1722

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1723

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1724

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1725

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1726

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1727

C₃H₈O₂

Propylene glycol

¹A

C₁

1728

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1729

C₄H₁₀O

1-Butanol

¹A^'

C_s

1730

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1731

C₄H₁₀O

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

¹A

C₁

1732

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1733

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1734

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1735

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1736

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1737

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1738

C₄H₉SH

1-Butanethiol

1739

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1740

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1741

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1742

FNO₃

Fluorine nitrate

¹A^'

C_s

1743

ClONO₂

Chlorine nitrate

¹A^'

C_s

1744

BrONO₂

Bromine nitrate

¹A^'

C_s

1745

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1746

ClO₄^-

perchlorate anion

¹A₁

T_d

1747

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1748

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1749

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1750

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1751

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1752

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1753

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1754

CF₄

Carbon tetrafluoride

¹A₁

T_d

1755

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1756

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1757

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1758

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1759

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1760

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1761

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1762

CCl₄

Carbon tetrachloride

¹A₁

T_d

1763

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1764

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1765

CBrCl₂F

bromodichlorofluoromethane

1766

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1767

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1768

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1769

CBr₂ClF

dibromochlorofluoromethane

1770

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1771

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1772

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1773

CBr₄

Carbon tetrabromide

¹A₁

T_d

1774

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1775

GeBr₄

Germanium tetrabromide

1776

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1777

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1778

SeF₄

Selenium tetrafluoride

1779

SCl₄

Sulfur tetrachloride

1780

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1781

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1782

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1783

HClO₄

perchloric acid

¹A

C_s

1784

HSO₃F

Fluorosulfonic acid

¹A

C₁

1785

CF₃OH

trifluoromethanol

¹A^'

C_s

1786

CH₂ClCCCl

1,3-dichloropropyne

1787

CHCl₂CCH

3,3-dichloropropyne

1788

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1789

CHCl₂CHO

dichloroacetaldehyde

1790

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1791

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1792

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1793

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1794

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1795

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1796

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1797

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1798

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1799

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1800

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1801

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1802

CH₂FCH₂CH₂F

1,3-difluoropropane

1803

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1804

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1805

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1806

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1807

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1808

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1809

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1810

CH₃CClCHCH₃

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

¹A^'

C_s

1811

CH₃CClCHCH₃

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

¹A^'

C_s

1812

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1813

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1814

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1815

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1816

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1817

C₂H₂N₂O

Furazan

1818

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1819

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1820

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1821

C₆H₄

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

¹A_g

C_s

1822

C₆H₄

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

¹A₁

C_2v

1823

C₆H₄

Benzyne

¹A₁

C_2v

1824

C₆H₅

phenyl

²A₁

C_2v

1825

C₆H₅^-

phenyl anion

¹A₁

C_2v

1826

C₆H₆

Prismane

1827

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1828

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1829

C₆H₆

Benzene

¹A_1g

D_6h

1830

C₆H₆

Benzvalene

¹A₁

C_2v

1831

C₆H₆

Dewar Benzene

1832

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1833

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1834

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1835

C₆H₈

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

¹A_g

C_s

1836

C₆H₈

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

¹A^'

C_2h

1837

C₆H₈

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

¹A₁

C_2v

1838

C₆H₈

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

¹A₁

C_2v

1839

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1840

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1841

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1842

C₆H₈

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

¹A_g

D_2h

1843

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1844

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1845

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1846

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1847

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1848

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1849

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1850

C₆H₁₀

1-Hexyne

¹A^'

C_s

1851

C₆H₁₀

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

¹A_g

C_2h

1852

C₆H₁₀

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

¹A^'

C_s

1853

C₆H₁₀

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

¹A^'

C_s

1854

C₆H₁₀

2-Hexyne

¹A^'

C₁

1855

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1856

C₆H₁₀

cyclohexene

¹A

C₂

1857

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1858

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1859

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1860

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1861

C₆H₁₂

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

¹A^'

C_s

1862

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1863

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1864

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1865

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1866

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1867

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1868

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1869

C₆H₁₂

3-methylenepentane

¹A

C₁

1870

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1871

C₆H₁₂

Cyclohexane

¹A

twist boat

1872

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1873

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1874

C₆H₁₂

hex-1-ene

¹A^'

C_s

1875

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1876

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1877

C₆H₁₄

Hexane

¹A_g

C_2h

1878

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1879

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1880

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1881

N₃P₃

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

1882

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1883

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1884

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1885

CH₃N₅

5-Aminotetrazole

¹A

C₁

1886

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1887

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1888

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1889

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1890

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1891

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1892

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1893

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1894

C₅H₅N

Pyridine

¹A₁

C_2v

1895

B₃N₃H₆

borazine

¹A₁^'

D_3h

1896

C₆H₆

Fulvene

¹A₁

C_2v

1897

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1898

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1899

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1900

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1901

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1902

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1903

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1904

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1905

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1906

C₅H₉N

Pentanenitrile

¹A^'

C_s

1907

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1908

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1909

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1910

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1911

C₅H₁₁N

Piperidine

¹A^'

NH axial

1912

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1913

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1914

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1915

C₂O₄^--

oxalate anion

¹A₁

D_2d

1916

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1917

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1918

C₃H₂O₃

vinylene carbonate

1919

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1920

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1921

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1922

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1923

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1924

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1925

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1926

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1927

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1928

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1929

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1930

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1931

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1932

C₄H₅NS

4-Methylthiazole

¹A

C₁

1933

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1934

C₅H₆O

2H-Pyran

1935

C₅H₆O

2-methylfuran

¹A^'

C_s

1936

C₅H₆O

3-Methylfuran

¹A^'

C_s

1937

C₅H₆O

Pentadienal

1938

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1939

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1940

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1941

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1942

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1943

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1944

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1945

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1946

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1947

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1948

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1949

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1950

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1951

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1952

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1953

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1954

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1955

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1956

C₄H₇NO

Methacrylamide

¹A

C₁

1957

C₄H₇NO

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

¹A^'

C₁

1958

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1959

C₃H₇ONO

Propyl nitrite

¹A

C₁

1960

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1961

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1962

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1963

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1964

NH₂COOC₂H₅

Urethane

¹A

C₁

1965

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1966

C₅H₈O

Cyclopentanone

¹A

C₂

1967

C₅H₈O

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

¹A

C₁

1968

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1969

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1970

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1971

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1972

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1973

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1974

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1975

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1976

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1977

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1978

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1979

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1980

C₄H₉NO

Butanamide

¹A

C₁

1981

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1982

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1983

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1984

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1985

C₅H₁₀O

2-Pentanone

¹A

C₁

1986

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1987

C₅H₁₀O

Cyclopentanol

¹A

C₁

1988

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1989

C₅H₁₀O

Pentanal

¹A^'

C₁

1990

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1991

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1992

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1993

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1994

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1995

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1996

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1997

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1998

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1999

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2000

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2001

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2002

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2003

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2004

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2005

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2006

C₅H₁₂O

2-Pentanol

¹A

C₁

2007

C₅H₁₂O

3-Pentanol

¹A

C₁

2008

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2009

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2010

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2011

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2012

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2013

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2014

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2015

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2016

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2017

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2018

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2019

C₅H₁₂S

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

¹A^'

C₁

2020

C₄F₂

difluorobutadiyne

2021

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2022

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2023

B₂F₄

Diboron tetrafluoride

¹A

D₂

2024

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2025

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2026

C₂ClF₃

Ethene, chlorotrifluoro-

2027

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2028

CFClCClF

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

¹A_G

C_2h

2029

CFClCFCl

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

¹A₁

C_2v

2030

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2031

C₂Br₄

tetrabromoethene

2032

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2033

SiF₅^-

silicon pentafluoride anion

2034

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2035

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2036

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2037

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2038

SF₅

Sulfur pentafluoride

²A₁

C_4v

2039

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2040

BrF₅

bromine pentafluoride

¹A₁

C_4v

2041

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2042

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2043

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2044

CHFClCHClF

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

¹A_G

C_i

2045

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2046

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2047

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2048

CHFClCHFCl

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

¹A

C₂

2049

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2050

CHCl₂CHCl₂

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

2051

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2052

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2053

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2054

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2055

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2056

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2057

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2058

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2059

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2060

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2061

C₄H₈Cl₂

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

¹A_g

C_i

2062

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2063

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2064

C₄H₈O₂

Butanoic acid

¹A

C₁

2065

C₆H₅CH₂

benzyl radical

²B₁

C_s

2066

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2067

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2068

C₆H₅CH₃

toluene

¹A^'

C_s

2069

C₇H₈

Norbornadiene

¹A₁

C_2v

2070

C₇H₁₂

Norbornane

¹A₁

C_2v

2071

C₇H₁₄

cycloheptane

¹A

C₂

2072

C₇H₁₆

2-methylhexane

¹A

C₁

2073

C₇H₁₆

3-methylhexane

¹A

C₁

2074

C₇H₁₆

heptane

¹A₁

C_2v

2075

CH(CN)₃

tricyanomethane

2076

HN=C=C(CN)₂

Dicyanoketenimine

2077

C₆H₅NH₂

aniline

¹A^'

C_s

2078

C₆H₁₃N

cyclohexanamine

¹A

C₁

2079

C₆H₁₅N

triethylamine

¹A

C₃

2080

N₂O₅

Dinitrogen pentoxide

C₂

2081

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2082

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2083

C₅H₄O₂

furfural

¹A^'

OCCO cis

2084

C₅H₄O₂

furfural

¹A^'

OCCO trans

2085

C₆H₅O

phenoxy radical

²B₁

C_2v

2086

C₆H₅OH

phenol

¹A^'

C_s

2087

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2088

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2089

C₅H₈O₂

Acetylacetone

¹A

C₂

2090

C₇H₁₀

Norbornene

2091

C₆H₁₂O

Oxepane

2092

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2093

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2094

F₂CCCF₂

tetrafluoroallene

2095

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2096

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2097

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2098

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2099

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2100

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2101

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2102

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2103

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2104

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2105

C₆H₅Br

bromobenzene

¹A₁

C_2v

2106

C₈H₆

Calicene

¹A₁

C_2v

2107

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2108

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2109

C₈H₆

Pentalene

¹A_g

C_2h

2110

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2111

C₈H₈

cubane

¹A_1G

O_h

2112

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2113

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2114

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2115

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2116

C₈H₁₆

cyclooctane

¹A₁

D_4d

2117

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2118

C₈H₁₈

Octane

¹A_G

C_2h

2119

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2120

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2121

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2122

S₄N₄

Tetrasulfur tetranitride

2123

S₈

Octasulfur

¹A₁

D_4d

2124

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2125

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2126

C₆H₅OCH₃

Anisole

¹A^'

C_s

2127

C₅H₉NO₂

Proline

¹A

C₁

2128

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2129

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2130

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2131

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2132

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2133

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2134

CF₂ClCF₂Cl

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

¹A_g

C_2h

2135

CF₂ClCFCl₂

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

¹A

C₁

2136

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2137

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2138

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2139

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2140

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2141

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2142

C₆H₄Cl₂

1,4-dichlorobenzene

2143

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2144

C₉H₈

Indene

¹A^'

C_s

2145

C₉H₈

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

¹A₁

D_2d

2146

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2147

C₉H₂₀

Nonane

¹A₁

C_2v

2148

C(CN)₄

tetracyanomethane

¹A₁

T_d

2149

C₅H₄N₄

purine

¹A

C_s

2150

C₈H₇N

Indole

¹A^'

C_s

2151

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2152

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2153

C₆H₅COOH

benzoic acid

¹A^'

C_s

2154

CH₃COC₆H₅

acetophenone

¹A

C₁

2155

C₃Cl₃N₃

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

¹A₁^'

D_3h

2156

C₃F₆

hexafluoropropene

2157

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2158

C₈H₁₈O

1-Octanol

2159

C₁₀H₈

Azulene

¹A₁

C_2v

2160

C₁₀H₈

naphthalene

¹A_g

D_2h

2161

C₁₀H₁₀

bullvalene

2162

C₁₀H₁₆

adamantane

¹A₁

T_d

2163

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2164

C₁₀H₂₂

Decane

¹A_G

C_2h

2165

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2166

C₄F₆

perfluorobutadiene

¹A

C₂

2167

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2168

C₃F₈

perfluoropropane

¹A₁

C_2v

2169

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2170

C₁₂H₈

biphenylene

¹A_g

D_2h

2171

C₁₂H₁₀

biphenyl

¹A

D₂

2172

C₁₂H₁₀

Heptalene

¹A

C₂

2173

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2174

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2175

S₂F₁₀

disulphur decafluoride

2176

C₁₃H₁₀

Fluorene

2177

C₁₄H₁₄

Bibenzyl

¹A

C₂

2178

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2179

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2180

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2181

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2182

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2183

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HeH	Helium hydride	heh
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	Ti^-	Titanium atom anion	ti-
8	Ti⁺	Titanium atom cation	ti+
9	Sn	Tin atom	sn
10	Sn⁺	Tin cation	sn+
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	SbH₃	Stibine	sbh3
15	Cr	Chromium atom	cr
16	Te	Tellurium atom	te
17	Te⁺	Tellurium atom cation	te+
18	TeH	Telluryl radical	teh
19	H₂Te	Hydrogen Telluride	h2te
20	Mn	Manganese atom	mn
21	I	Iodine atom	iodine
22	I^-	Iodine atom anion	iodine-
23	I⁺	Iodine atom cation	iodine+
24	HI⁺	Hydrogen iodide cation	hi+
25	H₂I⁺	Iodonium	h2i+
26	Fe	Iron atom	fe
27	Xe	Xenon atom	xe
28	XeH⁺	Xenon, protonated	xeh+
29	Co	Cobalt atom	cobalt
30	Ni	Nickel atom	ni
31	TiN	Titanium mononitride	tin
32	SbN	Antimony nitride	sbn
33	HNC	hydrogen isocyanide	hnc
34	TeO	Tellurium monoxide	teo
35	Te₂	Tellurium diatomic	te2
36	H₂ONH₃	Water Ammonia Dimer	h2onh3
37	LiI	Lithium Iodide	lii
38	NaI	Sodium Iodide	nai
39	KI	Potassium Iodide	ki
40	ZnF^-	Zinc monofluoride anion	znf-
41	ZnF⁺	Zinc monofluoride cation	znf+
42	AlI	Aluminum monoiodide	ali
43	SbF	Antimony monofluoride	sbf
44	SbCl	Antimony monochloride	sbcl
45	IO	Iodine monoxide	io
46	IF	Iodine monofluoride	if
47	ICl	Iodine monochloride	icl
48	IBr	Iodine monobromide	ibr
49	I₂	Iodine diatomic	i2
50	I₂⁺	Iodine diatomic cation	i2+
51	HOI	Hypoiodous acid	hoi
52	FHF	Hydrogen difluoride	fhf
53	H₂F₂	Hydrogen fluoride dimer	h2f2
54	SiH₃I	Silyl Iodide	sih3i
55	CuCN	Copper cyanide	cucn
56	HCNN	diazomethyl radical	hcnn
57	NH₂BHNH₂	diaminoborane	nh2bhnh2
58	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
59	SCTe	Carbon sulfide Telluride	scte
60	TeO₂	Tellurium Dioxide	teo2
61	CS₂H⁺	Carbon disulfide, protonated	cs2h+
62	HNNO	nitrosoazane	hnno
63	CH₃CO^-	Acetyl anion	ch3co-
64	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
65	H₂OH₂CO	water formaldehyde dimer	h2oh2co
66	CH₃OHH₂O	methanol water dimer	ch3ohh2o
67	H₂OCH₃OH	water methanol dimer	h2och3oh
68	FCN	Cyanogen fluoride	fcn
69	ICN	Cyanogen iodide	icn
70	INO	Nitrosyl iodide	ino
71	I₃^-	triiodide	i3-
72	CH₂ClI	chloroiodomethane	ch2cli
73	CH₂BrI	bromoiodomethane	ch2bri
74	CH₂CHF⁺	fluoroethene cation	ch2chf+
75	C₂H₃I	Vinyl iodide	c2h3i
76	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
77	C₂H₅I	Ethyl iodide	c2h5i
78	XeF₂	Xenon difluoride	xef2
79	B(CH₃)₃	trimethylborane	bme3
80	SiH(CH₃)₃	trimethylsilane	trimsi
81	HCCCN	Cyanoacetylene	hcccn
82	C₃H₇N	Azetidine	azet
83	As(CH₃)₃	trimethyl arsine	tmas
84	Li₂O₂	dilithium dioxide	li2o2
85	TeO₃	Tellurium trioxide	teo3
86	C₂H₂CO	cyclopropenone	c2h2co
87	HCCCHO	2-propynal	hcccho
88	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
89	H₂CS₃	thiocarbonic acid	h2cs3
90	C₃H₄O	2-Propyn-1-ol	c107197
91	C₃H₄O	Methylketene	c6004440
92	NH₂CONH₂⁺	Urea cation	urea+
93	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
94	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
95	HCOOHH₂O	Formic acid water dimer	hcoohh2o
96	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
97	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
98	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
99	Na₂F₂	Sodium Fluoride Dimer	na2f2
100	AlBr₃	Aluminum Bromide	albr3
101	ClO₃	Chlorine trioxide	clo3
102	BrO₃^-	Bromate anion	bro3-
103	SbF₃	Antimony Trifluoride	sbf3
104	SbCl₃	Antimony Trichloride	sbcl3
105	AsBr₃	Arsenic tribromide	asbr3
106	NI₃	Nitrogen triiodide	ni3
107	PI₃	Phosphorus triiodide	pi3
108	IF₃	iodone trifluoride	if3
109	CHCl₂I	dichloroiodomethane	chcl2i
110	CHI₃	Iodoform	chi3
111	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
112	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
113	CH₂CFCH₃	2-fluoropropene	2fpro
114	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
115	C₅H₇	1,3-pentadienyl radical	pdyl
116	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
117	C₂H₃N₃	1H-1,2,4-Triazole	c288880
118	C₄H₅N	2H-pyrrole	pyrrole2
119	C₄H₅N	3H-pyrrole	pyrrole3
120	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
121	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
122	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
123	C₄H₄O⁺	Furan cation	furan+
124	C₃H₄O₂	propanedial	propanedial
125	C₃H₄O₂	propenalol	propenalol
126	C₄H₆O	Furan, 2,5-dihydro-	furan25h
127	C₄H₈O	Furan, tetrahydro-	thf
128	C₄H₁₀O⁺	1-Butanol cation	butanol1+
129	CCl₄⁺	Carbon tetrachloride cation	ccl4+
130	CF₃I	trifluoroiodomethane	cf3i
131	CCl₃I	trichloroiodomethane	ccl3i
132	CFClBrI	fluorochlorobromoiodomethane	cfclbri
133	CF₂I₂	difluorodiiodomethane	cf2i2
134	CCl₂I₂	dichlorodiiodomethane	ccl2i2
135	CBr₃I	tribromoiododmethane	cbr3i
136	CI₄	tetraiodomethane	ci4
137	SiI₄	silicon tetraiodide	sii4
138	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
139	CHClCCHCl	1,3-dichloroallene	chclcchcl
140	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
141	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
142	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
143	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
144	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
145	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
146	C₄H₉F	1-fluorobutane	butaf1
147	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
148	XeF₄	Xenon tetrafluoride	xef4
149	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
150	C₆H₆⁺	Benzene cation	c6h6+
151	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
152	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
153	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
154	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
155	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
156	C₅H₅N	E-2,4-pentadienenitrile	bdcn
157	Li₂CO₃	Lithium Carbonate	li2co3
158	C₄H₄O₂	2(5H)-Furanone	furanone
159	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
160	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
161	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
162	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
163	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
164	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
165	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
166	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
167	C₂FCl₃	fluorotrichloroethene	c2fcl3
168	SbCl₅	Antimony pentachloride	sbcl5
169	IF₅	pentafluoroiodine	if5
170	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
171	C₇H₈	cycloheptatriene	cht
172	C₇H₈	Quadricyclane	qucy
173	C₆H₇N	2-Methylpyridine	mp
174	C₅H₅NO	2(1H)-Pyridinone	c72762006
175	C₅H₅NO	2(3H)-Pyridinone	c9000048
176	C₅H₅NO	2(5H)-Pyridinone	c9000037
177	C₅H₅NO	2-Pyridinol	c109104
178	C₅H₅NO	3(2H)-Pyridinone	c9000004
179	C₅H₅NO	3(4H)-Pyridinone	c9000026
180	C₅H₅NO	3(6H)-Pyridinone	c9000015
181	C₅H₅NO	3-Pyridinol	c109002
182	C₅H₅NO	4(1H)-Pryidinone	c9000060
183	C₅H₅NO	4(3H)-Pryidinone	c9000059
184	C₅H₅NO	4-Pyridinol	c626642
185	C₆H₆O	2,4-Cyclohexadienone	c24599573
186	C₆H₅SH	Benzenethiol	phsh
187	C₄H₈O₂S	Sulfolane	sulfolane
188	CH(C₂H₃)₃	trivinyl methane	tvm
189	C₆H₁₀O	cyclohexanone	chexo
190	C₆H₁₂O	hexanal	c6h12o
191	CF₃COCl	trifluoroacetyl chloride	cf3cocl
192	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
193	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
194	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
195	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
196	CH₃C₆H₄CH₃	meta-xylene	mxylene
197	CH₃C₆H₄CH₃	paraxylene	pxylene
198	C₄O₄^--	squarate dianion	c4o4--
199	C₄H₄N₂O₂	Uracil	uracil
200	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
201	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
202	IF₇	Iodine heptafluoride	if7
203	C₆H₄F₂	metadifluorobenzene	mdfb
204	Fe(CO)₅	Iron pentacarbonyl	ipc
205	Fe(C₅H₅)₂	ferrocene	fecp2
206	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
207	C₁₂H₈	Acenaphthylene	acenaph
208	C₁₄H₁₀	Anthracene	anth
209	C₁₄H₁₀	Phenanthrene	phenanthrene
210	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNC

hydrogen isocyanide

hnc

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

H₂ONH₃

Water Ammonia Dimer

h2onh3

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

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

FCN

Cyanogen fluoride

fcn

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

HCCCN

Cyanoacetylene

hcccn

C₃H₇N

Azetidine

azet

As(CH₃)₃

trimethyl arsine

tmas

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

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

Na₂F₂

Sodium Fluoride Dimer

na2f2

100

AlBr₃

Aluminum Bromide

albr3

101

ClO₃

Chlorine trioxide

clo3

102

BrO₃^-

Bromate anion

bro3-

103

SbF₃

Antimony Trifluoride

sbf3

104

SbCl₃

Antimony Trichloride

sbcl3

105

AsBr₃

Arsenic tribromide

asbr3

106

NI₃

Nitrogen triiodide

ni3

107

PI₃

Phosphorus triiodide

pi3

108

IF₃

iodone trifluoride

if3

109

CHCl₂I

dichloroiodomethane

chcl2i

110

CHI₃

Iodoform

chi3

111

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

112

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

113

CH₂CFCH₃

2-fluoropropene

2fpro

114

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

115

C₅H₇

1,3-pentadienyl radical

pdyl

116

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

117

C₂H₃N₃

1H-1,2,4-Triazole

c288880

118

C₄H₅N

2H-pyrrole

pyrrole2

119

C₄H₅N

3H-pyrrole

pyrrole3

120

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

121

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

122

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

123

C₄H₄O⁺

Furan cation

furan+

124

C₃H₄O₂

propanedial

125

C₃H₄O₂

propenalol

126

C₄H₆O

Furan, 2,5-dihydro-

furan25h

127

C₄H₈O

Furan, tetrahydro-

thf

128

C₄H₁₀O⁺

1-Butanol cation

butanol1+

129

CCl₄⁺

Carbon tetrachloride cation

ccl4+

130

CF₃I

trifluoroiodomethane

cf3i

131

CCl₃I

trichloroiodomethane

ccl3i

132

CFClBrI

fluorochlorobromoiodomethane

cfclbri

133

CF₂I₂

difluorodiiodomethane

cf2i2

134

CCl₂I₂

dichlorodiiodomethane

ccl2i2

135

CBr₃I

tribromoiododmethane

cbr3i

136

CI₄

tetraiodomethane

ci4

137

SiI₄

silicon tetraiodide

sii4

138

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

139

CHClCCHCl

1,3-dichloroallene

chclcchcl

140

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

141

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

142

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

143

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

144

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

145

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

146

C₄H₉F

1-fluorobutane

butaf1

147

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

148

XeF₄

Xenon tetrafluoride

xef4

149

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

150

C₆H₆⁺

Benzene cation

c6h6+

151

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

152

C₆H₁₂

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

dmcb12t

153

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

154

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

155

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

156

C₅H₅N

E-2,4-pentadienenitrile

bdcn

157

Li₂CO₃

Lithium Carbonate

li2co3

158

C₄H₄O₂

2(5H)-Furanone

furanone

159

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

160

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

161

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

162

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

163

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

164

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

165

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

166

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

167

C₂FCl₃

fluorotrichloroethene

c2fcl3

168

SbCl₅

Antimony pentachloride

sbcl5

169

IF₅

pentafluoroiodine

if5

170

C₄H₈Cl₂

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

c2211678

171

C₇H₈

cycloheptatriene

cht

172

C₇H₈

Quadricyclane

qucy

173

C₆H₇N

2-Methylpyridine

174

C₅H₅NO

2(1H)-Pyridinone

c72762006

175

C₅H₅NO

2(3H)-Pyridinone

c9000048

176

C₅H₅NO

2(5H)-Pyridinone

c9000037

177

C₅H₅NO

2-Pyridinol

c109104

178

C₅H₅NO

3(2H)-Pyridinone

c9000004

179

C₅H₅NO

3(4H)-Pyridinone

c9000026

180

C₅H₅NO

3(6H)-Pyridinone

c9000015

181

C₅H₅NO

3-Pyridinol

c109002

182

C₅H₅NO

4(1H)-Pryidinone

c9000060

183

C₅H₅NO

4(3H)-Pryidinone

c9000059

184

C₅H₅NO

4-Pyridinol

c626642

185

C₆H₆O

2,4-Cyclohexadienone

c24599573

186

C₆H₅SH

Benzenethiol

phsh

187

C₄H₈O₂S

Sulfolane

sulfolane

188

CH(C₂H₃)₃

trivinyl methane

tvm

189

C₆H₁₀O

cyclohexanone

chexo

190

C₆H₁₂O

hexanal

c6h12o

191

CF₃COCl

trifluoroacetyl chloride

cf3cocl

192

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

193

CF₃CHCl₂

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

cf3chcl2

194

CHCl₂CClF₂

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

chcl2cclf2

195

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

196

CH₃C₆H₄CH₃

meta-xylene

mxylene

197

CH₃C₆H₄CH₃

paraxylene

pxylene

198

C₄O₄^--

squarate dianion

c4o4--

199

C₄H₄N₂O₂

Uracil

uracil

200

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

201

CF₃CCl₃

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

cf3ccl3

202

IF₇

Iodine heptafluoride

if7

203

C₆H₄F₂

metadifluorobenzene

mdfb

204

Fe(CO)₅

Iron pentacarbonyl

ipc

205

Fe(C₅H₅)₂

ferrocene

fecp2

206

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

207

C₁₂H₈

Acenaphthylene

acenaph

208

C₁₄H₁₀

Anthracene

anth

209

C₁₄H₁₀

Phenanthrene

phenanthrene

210

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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