CCCBDB List of Species with completed calculations

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List of which calculations are completed at TPSSh /6-31G(2df,p)

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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	²Σ	C_∞v
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	Zn^-	Zinc atom anion	²P	K_h
49	Zn⁺	Zinc atom cation	²S	K_h
50	BeH	beryllium monohydride	²Σ	C_∞v
51	BeH^-	berylium monohydride anion	¹Σ	C_∞v
52	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
53	MgH	magnesium monohydride	²Σ	C_∞v
54	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
55	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
56	CaH	Calcium monohydride	²Σ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B^-	Boron atom anion	¹D	K_h
70	B⁺	Boron atom cation	¹S	K_h
71	Al	Aluminum atom	²P	K_h
72	Al^-	Aluminum atom anion	³P	K_h
73	Al^-	Aluminum atom anion	¹D	K_h
74	Al⁺	Aluminum atom cation	¹S	K_h
75	Sc	Scandium atom	²D	K_h
76	Sc	Scandium atom	⁴F	K_h
77	Sc⁺	Scandium cation	³D	K_h
78	Ga	Gallium atom	²P
79	Ga^-	Gallium atom anion	³P	O_h
80	Ga⁺	Gallium atom cation	¹S
81	BH	Boron monohydride	¹Σ	C_∞v
82	BH^-	boron monohydride anion	²Π	C_∞v
83	BH^-	boron monohydride anion	⁴Σ	C_∞v
84	BH⁺	boron monohydride cation	²Σ	C_∞v
85	AlH	aluminum monohydride	¹Σ	C_∞v
86	AlH^-	aluminum monohydride anion	²Π	C_∞v
87	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
88	ScH	Scandium monohydride	¹Σ	C_∞v
89	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
90	GaH	Gallium monohydride	¹Σ	C_∞v
91	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
92	BH₂	boron dihydride	²A₁	C_2v
93	BH₂^-	boron dihydride anion	³B₁	C_2v
94	BH₂^-	boron dihydride anion	¹A₁	C_2v
95	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
96	AlH₂	aluminum dihydride	²A₁	C_2v
97	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
98	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
99	BH₃	boron trihydride	¹A₁^'	D_3h
100	BH₃^-	boron trihydride anion	²A₂^"	D_3h
101	BH₃⁺	boron trihydride cation	²E^'	D_3h
102	BH₃⁺	boron trihydride cation	²B₂	C_2v
103	BH₃⁺	boron trihydride cation		C_2v
104	AlH₃	aluminum trihydride	¹A₁^'	D_3h
105	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
106	AlH₃^-	aluminum trihydride anion		C_3v
107	AlH₃⁺	aluminum trihydride cation	²E	D_3h
108	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
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 cation	²P	K_h
117	Si	Silicon atom	³P	K_h
118	Si	Silicon atom	¹S	K_h
119	Si^-	Silicon atom anion	⁴S	K_h
120	Si⁺	Silicon atom cation	²P	K_h
121	Ti	Titanium atom	³F	K_h
122	Ti^-	Titanium atom anion	⁴F	K_h
123	Ti⁺	Titanium atom cation	²D	K_h
124	Ge	Germanium atom	³P	K_h
125	Ge^-	Germanium anion	⁴S	K_h
126	Ge⁺	Germanium cation	²P	K_h
127	CH	Methylidyne	²Π_1/2	C_∞v
128	CH	Methylidyne	⁴Σ^-	C_∞v
129	CH^-	methylidyne anion	³Σ	C_∞v
130	CH⁺	Methylidyne cation	¹Σ	C_∞v
131	SiH	Silylidyne	²Π	C_∞v
132	SiH^-	silicon monohydride anion	³Σ	C_∞v
133	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
134	GeH	germylidene	²Π	C_∞v
135	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
136	CH₂	Methylene	³B₁	C_2v
137	CH₂	Methylene	³Σ_G	D_∞h
138	CH₂	Methylene	¹A₁	C_2v
139	CH₂^-	methylene anion	²B₁	C_2v
140	CH₂⁺	methylene cation	²A₁	C_2v
141	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	CHD₃	methane-d3	¹A₁	C_3v
163	SiH₂D₂	silane-d2
164	SiH₄	Silane	¹A₁	T_d
165	SiH₄⁺	Silane cation	²B₁	C_2v
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N	Nitrogen atom	²D	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V⁺	Vanadium atom 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 anion	²Π	C_∞v
181	NH⁺	imidogen cation	²Π	C_∞v
182	PH	phosphorus monohydride	³Σ^-	C_∞v
183	PH	phosphorus monohydride	¹Σ⁺	C_∞v
184	PH^-	phosphorus monohydride anion	²Π	C_∞v
185	PH⁺	phosphorus monohydride cation	²Π	C_∞v
186	AsH	Arsenic monohydride	³Σ	C_∞v
187	AsH	Arsenic monohydride	¹Σ	C_∞v
188	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
189	ND₂	Amidogen-d2	²B₁	C_2v
190	NH₂	Amino radical	²B₁	C_2v
191	NH₂^-	amino anion	¹A₁	C_2v
192	NH₂⁺	Amino cation	³B₁	C_2v
193	NH₂⁺	Amino cation	¹A₁	C_2v
194	PH₂	Phosphino radical	²B₁	C_2v
195	PH₂^-	Phosphino anion	¹A₁	C_2v
196	PH₂⁺	Phosphino cation	¹A₁	C_2v
197	AsH₂	Arsenic dihydride	²A₁	C_2v
198	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
199	ND₃	Ammonia-d3	¹A₁	C_3v
200	NH₃	Ammonia	¹A₁	C_3v
201	NH₃⁺	ammonia cation	²A₂^"	D_3h
202	PH₃	Phosphine	¹A₁	C_3v
203	PH₃⁺	Phosphine cation	²A₁	C_3v
204	AsH₃	Arsine	¹A₁	C_3v
205	AsH₃⁺	Arsine cation	²A₁	C_3v
206	AsH₄⁺	Arsonium
207	NH₄	Ammonium radical
208	NH₄⁺	ammonium cation	¹A₁	T_d
209	PH₄	Phosphoranyl radical
210	PH₄⁺	phosphonium cation
211	O	Oxygen atom	³S	K_h
212	O^-	Oxygen atom anion	²P	K_h
213	O⁺	Oxygen atom cation	⁴S	K_h
214	S	Sulfur atom	³P	K_h
215	S	Sulfur atom
216	S^-	Sulfur atom anion	²P	K_h
217	S⁺	Sulfur atom cation	⁴S	K_h
218	Se	Selenium atom	³P	K_h
219	Se^-	Selenium atom anion	²P	K_h
220	Se⁺	Selenium atom cation	⁴S	K_h
221	DO	Hydroxyl-d	²Π	C_∞v
222	OH	Hydroxyl radical	²Π	C_∞v
223	OH^-	hydroxide anion	¹Σ	C_∞v
224	OH⁺	hydoxyl cation	³Σ	C_∞v
225	OH⁺	hydoxyl cation	¹Σ	C_∞v
226	DS	Mercapto-d	²Π	C_∞v
227	HS	Mercapto radical	²Π	C_∞v
228	HS^-	mercapto anion	¹Σ	C_∞v
229	HS⁺	sulfur monohydride cation	³Σ	C_∞v
230	HS⁺	sulfur monohydride cation	¹Π	C_∞v
231	CrH	Chromium hydride	⁶Σ	C_∞v
232	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
233	HSe	Selenium monohydride	²Π	C_∞v
234	HSe^-	selenium monohydride anion	¹Σ	C_∞v
235	HSe⁺	selenium monohydride cation	³Σ	C_∞v
236	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
237	D₂O	Deuterium oxide	¹A₁	C_2v
238	H₂O	Water	¹A₁	C_2v
239	H₂O^-	water anion	²A₁	C_2v
240	H₂O^-	water anion	²A^'	C_s
241	H₂O⁺	water cation	²B₁	C_2v
242	HDO	Water-d1	¹A₁	C_2v
243	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
244	H₂S	Hydrogen sulfide	¹A₁	C_2v
245	H₂S^-	Hydrogen sulfide anion	²B₂	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 anion		K_h
260	Cl⁺	Chlorine atom cation	³P	K_h
261	Cl⁺	Chlorine atom cation	¹D	K_h
262	Br	Bromine atom	²P	K_h
263	Br^-	Bromine atom anion	¹S	K_h
264	Br⁺	Bromine atom cation	³P	K_h
265	DF	Hydrofluoric acid-d	¹Σ	C_∞v
266	HF	Hydrogen fluoride	¹Σ	C_∞v
267	HF^-	hydrogen fluoride anion	²Σ	C_∞v
268	HF⁺	hydrogen fluoride cation	²Π	C_∞v
269	DCl	Hydrochloric acid-d	¹Σ	C_∞v
270	HCl	Hydrogen chloride	¹Σ	C_∞v
271	HCl^-	hydrogen chloride anion	²Σ	C_∞v
272	HCl⁺	hydrogen chloride cation	²Π	C_∞v
273	HBr	hydrogen bromide	¹Σ	C_∞v
274	HBr^-	hydrogen bromide anion	²Σ	C_∞v
275	HBr⁺	hydrogen bromide cation	²Π	C_∞v
276	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
277	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
278	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
279	Ne	Neon atom	¹S	K_h
280	Ne	Neon atom
281	Ne^-	Neon atom anion	²S	K_h
282	Ne⁺	Neon atom cation	²P	K_h
283	Ar	Argon atom	¹S	K_h
284	Ar^-	Argon atom anion	²S	K_h
285	Ar⁺	Argon atom cation	²P	K_h
286	Fe	Iron atom	⁵D	K_h
287	Kr	Krypton atom	¹S	K_h
288	Kr⁺	Krypton cation	²P	K_h
289	HeLi⁺	Helium Lithium cation
290	NeH	neon hydrogen	²Σ	C_∞v
291	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
292	ArH⁺	Argon hydride cation	¹Σ	C_∞v
293	KrH⁺	Protonated Krypton	¹Σ	C_∞v
294	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
295	Li₂	Lithium diatomic	¹Σ_g	D_∞v
296	Li₂	Lithium diatomic	³Σ_u	D_∞v
297	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
298	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
299	NaLi	lithium sodium	¹Σ	C_∞v
300	NaLi^-	lithium sodium anion	²Σ	C_∞v
301	NaLi⁺	lithium sodium cation	²Σ	C_∞v
302	LiK	Lithium Potassium	¹Σ	C_∞v
303	Na₂	Sodium diatomic	¹Σ_g	D_∞h
304	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
305	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
306	NaK	Sodium Potassium	¹Σ	C_∞v
307	NaK⁺	Sodium Potassium diatomic cation		1
308	K₂	Potassium diatomic	¹Σ_g	D_∞h
309	Cu₂	Copper diatomic	¹Σ_g	D_∞h
310	LiBe	Lithium Beryllium	²Σ	C_∞v
311	LiMg	Lithium magnesium	²Σ	C_∞v
312	NaBe	Sodium Beryllium	²Σ	C_∞v
313	NaMg	Sodium Magnesium	²Σ	C_∞v
314	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
315	Be₂	Beryllium diatomic	³Π_g	D_∞h
316	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
317	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
318	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
319	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
320	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
321	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
322	LiB	Lithium boride	³Π	C_∞v
323	LiAl	Lithium Aluminum
324	NaAl	Sodium aluminum	¹Σ	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	Al₂	Aluminum diatomic	³Σ_g	D_∞h
330	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
331	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
332	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
333	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
334	BGa	Boron Gallium	³Σ	C_∞v
335	AlGa	Aluminum Gallium	³Σ	C_∞v
336	AlGa	Aluminum Gallium	¹Σ	C_∞v
337	HBBH	Diborane(2)	³Σ_G	D_∞h
338	LiBH₄	Lithium borohydride	¹A₁	C_3v
339	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
340	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
341	B₂H₆	Diborane	¹A_g	D_2h
342	B₂H₆⁺	Diborane cation
343	Al₂H₆	dialane	¹A_G	D_2h
344	LiC	Lithium Carbide	⁴Σ	C_∞v
345	CaC	Calcium monocarbide
346	BC	boron monocarbide	⁴Σ^-	C_∞v
347	BC	boron monocarbide	²Π	C_∞v
348	BC^-	boron monocarbide anion	³Π_u	C_∞v
349	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
350	BC⁺	boron monocarbide cation	³Σ	C_∞v
351	BC⁺	boron monocarbide cation	¹Σ	C_∞v
352	BSi	Boron silicide	⁴Σ	C_∞v
353	BSi	Boron silicide	²Σ	C_∞v
354	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
355	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
356	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
357	C₂⁺	carbon diatomic cation	²Π	D_∞h
358	SiC	silicon monocarbide	³Σ	C_∞v
359	SiC	silicon monocarbide	¹Σ	C_∞v
360	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
361	SiC⁺	silicon monocarbide cation	²Π	C_∞v
362	Si₂	Silicon diatomic	³Σ_g	D_∞h
363	Si₂	Silicon diatomic	¹Σ_g	D_∞h
364	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
365	Si₂⁺	silcon diatomic cation	²Π	D_∞h
366	GeC	Germanium monocarbide	¹Σ	C_∞v
367	GeC	Germanium monocarbide
368	SiGe	Silicon Germanium
369	Ge₂	Germanium diatomic	³Σ_g	D_∞h
370	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
371	C₂H	Ethynyl radical	²Σ	C_∞v
372	C₂H^-	Ethynyl anion	¹Σ	C_∞v
373	C₂H⁺	Ethynyl cation	³Π	C_∞v
374	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
375	ZnCH₂	Zinc methylene	¹A₁	C_2v
376	ZnCH₂	Zinc methylene	¹A^'	C_s
377	C₂H₂	Acetylene	¹Σ_g	D_∞h
378	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
379	C₂H₂⁺	acetylene cation
380	CCH₂	vinylidene	¹A₁	C_2v
381	CCH₂	vinylidene	³B₂	C_2v
382	H₂CC^-	vinylidene anion
383	HCCH^-	acetylene anion
384	HCCH^-	acetylene anion
385	Si₂H₂	disilyne
386	Si₂H₂	disilyne
387	Si₂H₂	disilyne
388	Si₂H₂	disilyne
389	CH₃Li	methyl lithium	¹A₁	C_3v
390	CuCH₃	monomethyl copper	¹A₁	C_3v
391	ZnCH₃	Zinc monomethyl	²A₁	C_3v
392	CH₂BH	methyleneborane	¹A₁	C_2v
393	C₂H₃	vinyl	²A^'	C_s
394	C₂H₃^-	vinyl anion	¹A^'	C_s
395	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
396	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
397	C₂H₄	Ethylene	¹A_g	D_2h
398	C₂H₄^-	Ethylene anion	²B_2g	D_2h
399	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
400	C₂H₄⁺	Ethylene cation	²B₃	D₂
401	CH₃CH	methylmethylene	³A^"	C_s
402	CH₂SiH₂	silaethylene	¹A₁	C_2v
403	Si₂H₄	Disilene
404	Si₂H₄	Disilene
405	Si₂H₄	Disilene
406	CH₃BH₂	methylborane	¹A^'	C_s
407	C₂H₅	Ethyl radical	²A^'	C_s
408	C₂H₅^-	Ethyl anion	¹A^'	C_s
409	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
410	C₂H₅⁺	Ethyl cation	¹A^'	C_s
411	C₂H₆	Ethane	¹A_1g	D_3d
412	C₂H₆	Ethane	¹A₁^'	D_3h
413	C₂H₆⁺	ethane cation	²B_g	C_2h
414	C₂H₆⁺	ethane cation	²A_g	C_i
415	C₂H₆⁺	ethane cation	²A_1g	D_3d
416	CH₃SiH₃	methyl silane	¹A₁	C₃
417	Si₂H₆	disilane	¹E_u	D_3d
418	GeH₃CH₃	methyl germane	¹A₁	C_3v
419	C₂H₇⁺	Ethane, protonated	¹A	C₂
420	LiN	Lithium Nitride	³Σ	C_∞v
421	LiN	Lithium Nitride	¹Σ	C_∞v
422	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
423	LiP	Lithium monophosphide
424	LiP	Lithium monophosphide
425	BeN	Beryllium mononitride	⁴Σ	C_∞v
426	BeN	Beryllium mononitride	²Π	C_∞v
427	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
428	MgN	Magnesium Nitride
429	MgN	Magnesium Nitride
430	BN^-	boron nitride anion	²Σ	C_∞v
431	AlN^-	aluminum mononitride anion	²Σ	C_∞v
432	AlN⁺	aluminum mononitride cation	²Π	C_∞v
433	BP	Boron monophosphide	³Π	C_∞v
434	BP	Boron monophosphide	¹Σ	C_∞v
435	AlP	Aluminum monophosphide	³Π	C_∞v
436	AlP	Aluminum monophosphide	¹Σ	C_∞v
437	GaN	Gallium mononitride	³Π	C_∞v
438	GaN	Gallium mononitride	¹Σ	C_∞v
439	GaP	Gallium monophosphide	³Σ	C_∞v
440	GaP	Gallium monophosphide	¹Σ	C_∞v
441	GaAs	Gallium arsenide	³Π
442	GaAs	Gallium arsenide	¹Σ
443	BN	boron nitride	³Π	C_∞v
444	BN	boron nitride	¹Σ	C_∞v
445	BN⁺	boron nitride cation	²Π	C_∞v
446	AlN	Aluminum nitride	³Π_i	C_∞v
447	AlN	Aluminum nitride	¹Σ	C_∞v
448	CN	Cyano radical	²Σ	C_∞v
449	CN^-	cyanide anion	¹Σ	C_∞v
450	CN⁺	Cyano cation	¹Σ	C_∞v
451	CP	Carbon monophosphide	²Σ	C_∞v
452	CP^-	carbon monophosphide anion	¹Σ	C_∞v
453	CP⁺	carbon monophosphide cation	³Σ	C_∞v
454	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
455	SiN	Silicon nitride	²Σ	C_∞v
456	SiN^-	silicon mononitride anion	¹Σ	C_∞v
457	SiN⁺	silicon mononitride cation	³Π	C_∞v
458	SiP	Silicon monophosphide	²Π	C_∞v
459	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
460	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
461	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
462	TiN	Titanium mononitride	²Σ	C_∞v
463	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
464	N₂	Nitrogen diatomic
465	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
466	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
467	PN	Phosphorus mononitride	¹Σ	C_∞v
468	PN^-	phosphorus nitride anion	²Π	C_∞v
469	PN⁺	phosphorus nitride cation	²Π	C_∞v
470	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
471	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
472	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
473	AsN	Arsenic mononitride	¹Σ	C_∞v
474	AsP	Arsenic monophosphide	¹Σ	C_∞v
475	As₂	Arsenic diatomic	¹Σ_g	D_∞h
476	HNB	hydrogen nitrogen boron	²Σ	C_∞v
477	HNC	hydrogen isocyanide	¹Σ	C_∞v
478	HCN	Hydrogen cyanide	¹Σ	C_∞v
479	HCN^-	Hydrogen cyanide anion	²A^'	C_s
480	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
481	HNC⁺	hydrogen isocyanide cation
482	HCP	Phosphaethyne	¹Σ	C_∞v
483	HCP⁺	Phosphaethyne cation
484	NNH	Dinitrogen monohydride	²A^'	C_s
485	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
486	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
487	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
488	LiNH₂	lithium amide
489	HBNH	Boranimine	¹Σ	C_∞v
490	CNH₂	Aminomethylidyne radical	²B₂	C_2v
491	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
492	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
493	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
494	HCNH	methyleneazane	²A^'	CS cis
495	HCNH	methyleneazane	²A^'	CS trans
496	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
497	H₂NN	Isodiazene
498	N₂H₂	(E)-diazene	¹A_g	C_2h
499	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
500	CH₂NH	Methanimine	¹A^'	C_s

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

²Σ

C_∞v

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

Zn^-

Zinc atom anion

²P

K_h

Zn⁺

Zinc atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B^-

Boron atom anion

¹D

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al^-

Aluminum atom anion

¹D

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Scandium atom

⁴F

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

100

BH₃^-

boron trihydride anion

²A₂^"

D_3h

101

BH₃⁺

boron trihydride cation

²E^'

D_3h

102

BH₃⁺

boron trihydride cation

²B₂

C_2v

103

BH₃⁺

boron trihydride cation

C_2v

104

AlH₃

aluminum trihydride

¹A₁^'

D_3h

105

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

106

AlH₃^-

aluminum trihydride anion

C_3v

107

AlH₃⁺

aluminum trihydride cation

²E

D_3h

108

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

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 cation

²P

K_h

117

Silicon atom

³P

K_h

118

Silicon atom

¹S

K_h

119

Si^-

Silicon atom anion

⁴S

K_h

120

Si⁺

Silicon atom cation

²P

K_h

121

Titanium atom

³F

K_h

122

Ti^-

Titanium atom anion

⁴F

K_h

123

Ti⁺

Titanium atom cation

²D

K_h

124

Germanium atom

³P

K_h

125

Ge^-

Germanium anion

⁴S

K_h

126

Ge⁺

Germanium cation

²P

K_h

127

Methylidyne

²Π_1/2

C_∞v

128

Methylidyne

⁴Σ^-

C_∞v

129

CH^-

methylidyne anion

³Σ

C_∞v

130

CH⁺

Methylidyne cation

¹Σ

C_∞v

131

SiH

Silylidyne

²Π

C_∞v

132

SiH^-

silicon monohydride anion

³Σ

C_∞v

133

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

134

GeH

germylidene

²Π

C_∞v

135

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

136

CH₂

Methylene

³B₁

C_2v

137

CH₂

Methylene

³Σ_G

D_∞h

138

CH₂

Methylene

¹A₁

C_2v

139

CH₂^-

methylene anion

²B₁

C_2v

140

CH₂⁺

methylene cation

²A₁

C_2v

141

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

CHD₃

methane-d3

¹A₁

C_3v

163

SiH₂D₂

silane-d2

164

SiH₄

Silane

¹A₁

T_d

165

SiH₄⁺

Silane cation

²B₁

C_2v

166

GeH₄

Germane

¹A₁

T_d

167

SiH₅⁺

Silane, protonated

168

Nitrogen atom

⁴S

K_h

169

Nitrogen atom

²D

K_h

170

N^-

Nitrogen atom anion

³S

K_h

171

N⁺

Nitrogen atom cation

³P

K_h

172

Phosphorus atom

⁴S

K_h

173

P^-

Phosphorus atom anion

³P

K_h

174

P⁺

Phosphorus atom cation

³P

K_h

175

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

NH^-

Imidogen anion

²Π

C_∞v

181

NH⁺

imidogen cation

²Π

C_∞v

182

phosphorus monohydride

³Σ^-

C_∞v

183

phosphorus monohydride

¹Σ⁺

C_∞v

184

PH^-

phosphorus monohydride anion

²Π

C_∞v

185

PH⁺

phosphorus monohydride cation

²Π

C_∞v

186

AsH

Arsenic monohydride

³Σ

C_∞v

187

AsH

Arsenic monohydride

¹Σ

C_∞v

188

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

189

ND₂

Amidogen-d2

²B₁

C_2v

190

NH₂

Amino radical

²B₁

C_2v

191

NH₂^-

amino anion

¹A₁

C_2v

192

NH₂⁺

Amino cation

³B₁

C_2v

193

NH₂⁺

Amino cation

¹A₁

C_2v

194

PH₂

Phosphino radical

²B₁

C_2v

195

PH₂^-

Phosphino anion

¹A₁

C_2v

196

PH₂⁺

Phosphino cation

¹A₁

C_2v

197

AsH₂

Arsenic dihydride

²A₁

C_2v

198

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

199

ND₃

Ammonia-d3

¹A₁

C_3v

200

NH₃

Ammonia

¹A₁

C_3v

201

NH₃⁺

ammonia cation

²A₂^"

D_3h

202

PH₃

Phosphine

¹A₁

C_3v

203

PH₃⁺

Phosphine cation

²A₁

C_3v

204

AsH₃

Arsine

¹A₁

C_3v

205

AsH₃⁺

Arsine cation

²A₁

C_3v

206

AsH₄⁺

Arsonium

207

NH₄

Ammonium radical

208

NH₄⁺

ammonium cation

¹A₁

T_d

209

PH₄

Phosphoranyl radical

210

PH₄⁺

phosphonium cation

211

Oxygen atom

³S

K_h

212

O^-

Oxygen atom anion

²P

K_h

213

O⁺

Oxygen atom cation

⁴S

K_h

214

Sulfur atom

³P

K_h

215

Sulfur atom

216

S^-

Sulfur atom anion

²P

K_h

217

S⁺

Sulfur atom cation

⁴S

K_h

218

Selenium atom

³P

K_h

219

Se^-

Selenium atom anion

²P

K_h

220

Se⁺

Selenium atom cation

⁴S

K_h

221

Hydroxyl-d

²Π

C_∞v

222

Hydroxyl radical

²Π

C_∞v

223

OH^-

hydroxide anion

¹Σ

C_∞v

224

OH⁺

hydoxyl cation

³Σ

C_∞v

225

OH⁺

hydoxyl cation

¹Σ

C_∞v

226

Mercapto-d

²Π

C_∞v

227

Mercapto radical

²Π

C_∞v

228

HS^-

mercapto anion

¹Σ

C_∞v

229

HS⁺

sulfur monohydride cation

³Σ

C_∞v

230

HS⁺

sulfur monohydride cation

¹Π

C_∞v

231

CrH

Chromium hydride

⁶Σ

C_∞v

232

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

233

HSe

Selenium monohydride

²Π

C_∞v

234

HSe^-

selenium monohydride anion

¹Σ

C_∞v

235

HSe⁺

selenium monohydride cation

³Σ

C_∞v

236

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

237

D₂O

Deuterium oxide

¹A₁

C_2v

238

H₂O

Water

¹A₁

C_2v

239

H₂O^-

water anion

²A₁

C_2v

240

H₂O^-

water anion

²A^'

C_s

241

H₂O⁺

water cation

²B₁

C_2v

242

HDO

Water-d1

¹A₁

C_2v

243

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

244

H₂S

Hydrogen sulfide

¹A₁

C_2v

245

H₂S^-

Hydrogen sulfide anion

²B₂

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 anion

K_h

260

Cl⁺

Chlorine atom cation

³P

K_h

261

Cl⁺

Chlorine atom cation

¹D

K_h

262

Bromine atom

²P

K_h

263

Br^-

Bromine atom anion

¹S

K_h

264

Br⁺

Bromine atom cation

³P

K_h

265

Hydrofluoric acid-d

¹Σ

C_∞v

266

Hydrogen fluoride

¹Σ

C_∞v

267

HF^-

hydrogen fluoride anion

²Σ

C_∞v

268

HF⁺

hydrogen fluoride cation

²Π

C_∞v

269

DCl

Hydrochloric acid-d

¹Σ

C_∞v

270

HCl

Hydrogen chloride

¹Σ

C_∞v

271

HCl^-

hydrogen chloride anion

²Σ

C_∞v

272

HCl⁺

hydrogen chloride cation

²Π

C_∞v

273

HBr

hydrogen bromide

¹Σ

C_∞v

274

HBr^-

hydrogen bromide anion

²Σ

C_∞v

275

HBr⁺

hydrogen bromide cation

²Π

C_∞v

276

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

277

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

278

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

279

Neon atom

¹S

K_h

280

Neon atom

281

Ne^-

Neon atom anion

²S

K_h

282

Ne⁺

Neon atom cation

²P

K_h

283

Argon atom

¹S

K_h

284

Ar^-

Argon atom anion

²S

K_h

285

Ar⁺

Argon atom cation

²P

K_h

286

Iron atom

⁵D

K_h

287

Krypton atom

¹S

K_h

288

Kr⁺

Krypton cation

²P

K_h

289

HeLi⁺

Helium Lithium cation

290

NeH

neon hydrogen

²Σ

C_∞v

291

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

292

ArH⁺

Argon hydride cation

¹Σ

C_∞v

293

KrH⁺

Protonated Krypton

¹Σ

C_∞v

294

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

295

Li₂

Lithium diatomic

¹Σ_g

D_∞v

296

Li₂

Lithium diatomic

³Σ_u

D_∞v

297

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

298

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

299

NaLi

lithium sodium

¹Σ

C_∞v

300

NaLi^-

lithium sodium anion

²Σ

C_∞v

301

NaLi⁺

lithium sodium cation

²Σ

C_∞v

302

LiK

Lithium Potassium

¹Σ

C_∞v

303

Na₂

Sodium diatomic

¹Σ_g

D_∞h

304

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

305

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

306

NaK

Sodium Potassium

¹Σ

C_∞v

307

NaK⁺

Sodium Potassium diatomic cation

308

K₂

Potassium diatomic

¹Σ_g

D_∞h

309

Cu₂

Copper diatomic

¹Σ_g

D_∞h

310

LiBe

Lithium Beryllium

²Σ

C_∞v

311

LiMg

Lithium magnesium

²Σ

C_∞v

312

NaBe

Sodium Beryllium

²Σ

C_∞v

313

NaMg

Sodium Magnesium

²Σ

C_∞v

314

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

315

Be₂

Beryllium diatomic

³Π_g

D_∞h

316

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

317

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

318

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

319

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

320

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

321

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

322

LiB

Lithium boride

³Π

C_∞v

323

LiAl

Lithium Aluminum

324

NaAl

Sodium aluminum

¹Σ

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

Al₂

Aluminum diatomic

³Σ_g

D_∞h

330

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

331

Al₂

Aluminum diatomic

⁵Σ_u

D_∞h

332

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

333

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

334

BGa

Boron Gallium

³Σ

C_∞v

335

AlGa

Aluminum Gallium

³Σ

C_∞v

336

AlGa

Aluminum Gallium

¹Σ

C_∞v

337

HBBH

Diborane(2)

³Σ_G

D_∞h

338

LiBH₄

Lithium borohydride

¹A₁

C_3v

339

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

340

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

341

B₂H₆

Diborane

¹A_g

D_2h

342

B₂H₆⁺

Diborane cation

343

Al₂H₆

dialane

¹A_G

D_2h

344

LiC

Lithium Carbide

⁴Σ

C_∞v

345

CaC

Calcium monocarbide

346

boron monocarbide

⁴Σ^-

C_∞v

347

boron monocarbide

²Π

C_∞v

348

BC^-

boron monocarbide anion

³Π_u

C_∞v

349

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

350

BC⁺

boron monocarbide cation

³Σ

C_∞v

351

BC⁺

boron monocarbide cation

¹Σ

C_∞v

352

BSi

Boron silicide

⁴Σ

C_∞v

353

BSi

Boron silicide

²Σ

C_∞v

354

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

355

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

356

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

357

C₂⁺

carbon diatomic cation

²Π

D_∞h

358

SiC

silicon monocarbide

³Σ

C_∞v

359

SiC

silicon monocarbide

¹Σ

C_∞v

360

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

361

SiC⁺

silicon monocarbide cation

²Π

C_∞v

362

Si₂

Silicon diatomic

³Σ_g

D_∞h

363

Si₂

Silicon diatomic

¹Σ_g

D_∞h

364

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

365

Si₂⁺

silcon diatomic cation

²Π

D_∞h

366

GeC

Germanium monocarbide

¹Σ

C_∞v

367

GeC

Germanium monocarbide

368

SiGe

Silicon Germanium

369

Ge₂

Germanium diatomic

³Σ_g

D_∞h

370

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

371

C₂H

Ethynyl radical

²Σ

C_∞v

372

C₂H^-

Ethynyl anion

¹Σ

C_∞v

373

C₂H⁺

Ethynyl cation

³Π

C_∞v

374

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

375

ZnCH₂

Zinc methylene

¹A₁

C_2v

376

ZnCH₂

Zinc methylene

¹A^'

C_s

377

C₂H₂

Acetylene

¹Σ_g

D_∞h

378

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

379

C₂H₂⁺

acetylene cation

380

CCH₂

vinylidene

¹A₁

C_2v

381

CCH₂

vinylidene

³B₂

C_2v

382

H₂CC^-

vinylidene anion

383

HCCH^-

acetylene anion

384

HCCH^-

acetylene anion

385

Si₂H₂

disilyne

386

Si₂H₂

disilyne

387

Si₂H₂

disilyne

388

Si₂H₂

disilyne

389

CH₃Li

methyl lithium

¹A₁

C_3v

390

CuCH₃

monomethyl copper

¹A₁

C_3v

391

ZnCH₃

Zinc monomethyl

²A₁

C_3v

392

CH₂BH

methyleneborane

¹A₁

C_2v

393

C₂H₃

vinyl

²A^'

C_s

394

C₂H₃^-

vinyl anion

¹A^'

C_s

395

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

396

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

397

C₂H₄

Ethylene

¹A_g

D_2h

398

C₂H₄^-

Ethylene anion

²B_2g

D_2h

399

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

400

C₂H₄⁺

Ethylene cation

²B₃

D₂

401

CH₃CH

methylmethylene

³A^"

C_s

402

CH₂SiH₂

silaethylene

¹A₁

C_2v

403

Si₂H₄

Disilene

404

Si₂H₄

Disilene

405

Si₂H₄

Disilene

406

CH₃BH₂

methylborane

¹A^'

C_s

407

C₂H₅

Ethyl radical

²A^'

C_s

408

C₂H₅^-

Ethyl anion

¹A^'

C_s

409

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

410

C₂H₅⁺

Ethyl cation

¹A^'

C_s

411

C₂H₆

Ethane

¹A_1g

D_3d

412

C₂H₆

Ethane

¹A₁^'

D_3h

413

C₂H₆⁺

ethane cation

²B_g

C_2h

414

C₂H₆⁺

ethane cation

²A_g

C_i

415

C₂H₆⁺

ethane cation

²A_1g

D_3d

416

CH₃SiH₃

methyl silane

¹A₁

C₃

417

Si₂H₆

disilane

¹E_u

D_3d

418

GeH₃CH₃

methyl germane

¹A₁

C_3v

419

C₂H₇⁺

Ethane, protonated

¹A

C₂

420

LiN

Lithium Nitride

³Σ

C_∞v

421

LiN

Lithium Nitride

¹Σ

C_∞v

422

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

423

LiP

Lithium monophosphide

424

LiP

Lithium monophosphide

425

BeN

Beryllium mononitride

⁴Σ

C_∞v

426

BeN

Beryllium mononitride

²Π

C_∞v

427

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

428

MgN

Magnesium Nitride

429

MgN

Magnesium Nitride

430

BN^-

boron nitride anion

²Σ

C_∞v

431

AlN^-

aluminum mononitride anion

²Σ

C_∞v

432

AlN⁺

aluminum mononitride cation

²Π

C_∞v

433

Boron monophosphide

³Π

C_∞v

434

Boron monophosphide

¹Σ

C_∞v

435

AlP

Aluminum monophosphide

³Π

C_∞v

436

AlP

Aluminum monophosphide

¹Σ

C_∞v

437

GaN

Gallium mononitride

³Π

C_∞v

438

GaN

Gallium mononitride

¹Σ

C_∞v

439

GaP

Gallium monophosphide

³Σ

C_∞v

440

GaP

Gallium monophosphide

¹Σ

C_∞v

441

GaAs

Gallium arsenide

³Π

442

GaAs

Gallium arsenide

¹Σ

443

boron nitride

³Π

C_∞v

444

boron nitride

¹Σ

C_∞v

445

BN⁺

boron nitride cation

²Π

C_∞v

446

AlN

Aluminum nitride

³Π_i

C_∞v

447

AlN

Aluminum nitride

¹Σ

C_∞v

448

Cyano radical

²Σ

C_∞v

449

CN^-

cyanide anion

¹Σ

C_∞v

450

CN⁺

Cyano cation

¹Σ

C_∞v

451

Carbon monophosphide

²Σ

C_∞v

452

CP^-

carbon monophosphide anion

¹Σ

C_∞v

453

CP⁺

carbon monophosphide cation

³Σ

C_∞v

454

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

455

SiN

Silicon nitride

²Σ

C_∞v

456

SiN^-

silicon mononitride anion

¹Σ

C_∞v

457

SiN⁺

silicon mononitride cation

³Π

C_∞v

458

SiP

Silicon monophosphide

²Π

C_∞v

459

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

460

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

461

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

462

TiN

Titanium mononitride

²Σ

C_∞v

463

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

464

N₂

Nitrogen diatomic

465

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

466

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

467

Phosphorus mononitride

¹Σ

C_∞v

468

PN^-

phosphorus nitride anion

²Π

C_∞v

469

PN⁺

phosphorus nitride cation

²Π

C_∞v

470

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

471

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

472

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

473

AsN

Arsenic mononitride

¹Σ

C_∞v

474

AsP

Arsenic monophosphide

¹Σ

C_∞v

475

As₂

Arsenic diatomic

¹Σ_g

D_∞h

476

HNB

hydrogen nitrogen boron

²Σ

C_∞v

477

HNC

hydrogen isocyanide

¹Σ

C_∞v

478

HCN

Hydrogen cyanide

¹Σ

C_∞v

479

HCN^-

Hydrogen cyanide anion

²A^'

C_s

480

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

481

HNC⁺

hydrogen isocyanide cation

482

HCP

Phosphaethyne

¹Σ

C_∞v

483

HCP⁺

Phosphaethyne cation

484

NNH

Dinitrogen monohydride

²A^'

C_s

485

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

486

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

487

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

488

LiNH₂

lithium amide

489

HBNH

Boranimine

¹Σ

C_∞v

490

CNH₂

Aminomethylidyne radical

²B₂

C_2v

491

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

492

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

493

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

494

HCNH

methyleneazane

²A^'

CS cis

495

HCNH

methyleneazane

²A^'

CS trans

496

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

497

H₂NN

Isodiazene

498

N₂H₂

(E)-diazene

¹A_g

C_2h

499

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

500

CH₂NH

Methanimine

¹A^'

C_s

501

CH₂NH⁺

Methanimine cation

502

CHNH₂

aminomethylene

503

CHNH₂⁺

Aminocarbene cation

504

CH₂PH

Phosphaethene

¹A^'

C_s

505

BH₂NH₂

Boranamine

506

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

507

N₂H₄

Hydrazine

¹A

C₂

508

P₂H₄

Diphosphine

¹A

C₂

509

CH₃NH₂

methyl amine

¹A^'

C_s

510

CH₃PH₂

Methyl phosphine

¹A^'

C_s

511

SiH₃NH₂

Silane, amino

512

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

513

BH₃PH₃

borane phosphine

514

BH₃NH₃

borane ammonia

¹A₁

C_3v

515

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

516

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

517

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

518

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

519

N₂H₇⁺

ammonia ammonium dimer

520

LiO

lithium oxide

²Σ

C_∞v

521

LiO^-

lithium oxide anion

¹Σ

C_∞v

522

LiO^-

lithium oxide anion

³Σ

C_∞v

523

LiO⁺

lithium oxide cation

³Σ

C_∞v

524

LiO⁺

lithium oxide cation

¹Σ

C_∞v

525

NaO

sodium monoxide

²Σ

C_∞v

526

NaO^-

sodium oxide anion

¹Σ

C_∞v

527

NaO⁺

sodium oxide cation

³Σ

C_∞v

528

Potassium monoxide

²Σ

C_∞v

529

KO⁺

Potassium monoxide cation

³Σ

C_∞v

530

CuO

Copper Monoxide

²Π

C_∞v

531

LiSe

Lithium monoselenide

532

BeO

beryllium oxide

¹Σ

C_∞v

533

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

534

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

535

BeS

beryllium sulfide

¹Σ

C_∞v

536

MgO

magnesium oxide

¹Σ⁺

C_∞v

537

MgO^-

magnesium oxide anion

²Σ

C_∞v

538

MgO⁺

magnesium oxide cation

²Π

C_∞v

539

CaO

Calcium monoxide

¹Σ

C_∞v

540

MgS

magnesium sulfide

¹Σ

C_∞v

541

MgS^-

magnesium sulfide anion

²Σ

C_∞v

542

MgS⁺

magnesium sulfide cation

²Π

C_∞v

543

CaS

Calcium sulfide

¹Σ

C_∞v

544

ZnO

zinc monoxide

¹Σ

C_∞v

545

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

546

ZnS

Zinc sulfide

³Π

C_∞v

547

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

548

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

549

boron monoxide

²Σ

C_∞v

550

BO^-

boron monoxide anion

¹Σ

C_∞v

551

AlO

Aluminum monoxide

²Σ

C_∞v

552

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

553

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

554

boron sulfide

²Σ

C_∞v

555

BS^-

boron monosulfide anion

¹Σ

C_∞v

556

BS⁺

boron monosulfide cation

¹Σ

C_∞v

557

AlS

Aluminum sulfide

²Σ

C_∞v

558

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

559

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

560

ScO

Scandium monoxide

²Σ

C_∞v

561

GaO

Gallium monoxide

²Σ

C_∞v

562

GaS

Gallium monosulfide

563

BO⁺

boron monoxide cation

¹Σ

C_∞v

564

Carbon monoxide

¹Σ

C_∞v

565

Carbon monoxide

³Π

C_∞v

566

CO^-

carbon monoxide anion

²Π

C_∞v

567

CO⁺

carbon monoxide cation

²Σ

C_∞v

568

carbon monosulfide

¹Σ

C_∞v

569

CS^-

carbon monosulfide anion

²Π

C_∞v

570

CS⁺

carbon monosulfide cation

²Σ

C_∞v

571

SiO

Silicon monoxide

¹Σ

C_∞v

572

SiO^-

silicon monoxide anion

²Π

C_∞v

573

SiO⁺

silicon monoxide cation

²Σ

C_∞v

574

SiS

silicon monosulfide

¹Σ

C_∞v

575

SiS^-

silicon monosulfide anion

²Π

C_∞v

576

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

577

TiO

Titanium monoxide

³Δ

C_∞v

578

CSe

Carbon monoselenide

¹Σ

C_∞v

579

CSe^-

Carbon monoselenide anion

²Π

C_∞v

580

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

581

GeO

Germanium monoxide

¹Σ

C_∞v

582

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

583

GeS

Germanium monosulfide

¹Σ

C_∞v

584

SiSe

Silicon Monoselenide

585

SiSe⁺

Silicon Monoselenide cation

586

GeSe

Germanium monoselenide

587

Nitric oxide

²Π

C_∞v

588

NO^-

nitric oxide anion

³Σ

C_∞v

589

NO^-

nitric oxide anion

¹Δ

C_∞v

590

NO⁺

nitric oxide cation

¹Σ

C_∞v

591

Mononitrogen monosulfide

²Π

C_∞v

592

NS^-

nitrogen sulfide anion

³Σ

C_∞v

593

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

594

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

595

Phosphorus monoxide

²Π

C_∞v

596

PO^-

phosphorus monoxide anion

³Σ

C_∞v

597

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

598

phosphorus sulfide

²Σ

C_∞v

599

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

600

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

601

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

602

Vanadium monoxide

⁴Σ^-

603

AsO

Arsenic monoxide

²Π

C_∞v

604

NSe

Nitrogen monoselenide

²Π

C_∞v

605

AsS

Arsenic monosulfide

²Π

C_∞v

606

PSe

Phosphorus monoselenide

²Π

C_∞v

607

AsSe

Arsenic monoselenide

²Π

C_∞v

608

O₂

Oxygen diatomic

³Σ_g

D_∞h

609

O₂^-

oxygen diatomic anion

²Π

D_∞h

610

O₂^--

dioxygen dianion

611

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

612

Sulfur monoxide

³Σ

C_∞v

613

Sulfur monoxide

¹Σ

C_∞v

614

SO^-

sulfur monoxide anion

²Π

C_∞v

615

SO⁺

sulfur monoxide cation

²Π

C_∞v

616

S₂

Sulfur diatomic

³Σ_g

D_∞h

617

S₂

Sulfur diatomic

¹Σ

D_∞h

618

S₂^-

sulfur diatomic anion

²Π

D_∞h

619

S₂⁺

sulfur diatomic cation

²Π

D_∞h

620

SeO

Selenium monoxide

³Σ

C_∞v

621

SeO

Selenium monoxide

¹?

C_∞v

622

SeO^-

selenium monoxide anion

²Π

C_∞v

623

SeO⁺

selenium monoxide cation

²Π

C_∞v

624

SeS

Selenium monosulfide

³Σ

C_∞v

625

SeS^-

selenium monosulfide anion

²Π

C_∞v

626

SeS⁺

selenium monosulfide cation

²Π

C_∞v

627

Se₂

Selenium diatomic

³Σ_g

D_∞h

628

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

629

Se₂^-

selenium diatomic anion

²Π

D_∞h

630

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

631

LiOH

lithium hydroxide

¹Σ

C_∞v

632

NaOH

sodium hydroxide

¹Σ

C_∞v

633

KOH

Potassium hydroxide

¹Σ

C_∞v

634

BeOH

beryllium monohydroxide

²A^'

C_s

635

MgOH

magnesium hydroxide

²A^'

C_s

636

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

637

HBO

Boron hydride oxide

¹Σ

C_∞v

638

HBS

hydrogen boron sulfide

¹Σ

C_∞v

639

COH

Hydroxymethylidyne

640

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

641

HCO

Formyl radical

²A^'

C_s

642

HCO^-

formyl anion

¹A^'

C_s

643

HCO⁺

Formyl cation

¹Σ

C_∞v

644

HCS

Thioformyl radical

²A^'

C_s

645

HCS^-

Thioformyl anion

¹A^'

C_s

646

HCS^-

Thioformyl anion

³A^"

C_s

647

HCS⁺

Thioformyl cation

¹Σ

C_∞v

648

HNO

Nitrosyl hydride

¹A^'

C_s

649

HNO^-

Nitrosyl hydride anion

²A^"

C_s

650

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

651

NOH

Hydroxyimidogen

³A^"

C_s

652

NOH⁺

O-protonated nitric oxide

²A^'

C_s

653

HNS

Sulfur imide

¹A^'

C_s

654

HNS^-

Sulfur imide anion

²A

C_s

655

HO₂^-

Hydroperoxy anion

¹A^'

C_s

656

HO₂⁺

Hydroperoxy cation

³A^"

C_s

657

HO₂⁺

Hydroperoxy cation

³Σ

C_∞v

658

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

659

HSO⁺

Sulfur Monoxide, S-protonated

660

SOH

Sulfur Hydroxide

661

SOH⁺

Sulfur Monoxide, protonated

662

HS₂

Thiosulfeno radical

²A^"

C_s

663

H₂CO

Formaldehyde

¹A₁

C_2v

664

H₂CO^-

formaldehyde anion

²A^'

C_s

665

H₂CO^-

formaldehyde anion

666

H₂CO⁺

formaldehyde cation

²B₂

C_2v

667

HOCH

hydroxycarbene

¹A^'

CS trans

668

HOCH

hydroxycarbene

¹A^'

CS cis

669

H₂CS

Thioformaldehyde

¹A₁

C_2v

670

H₂CS^-

thioformaldehyde anion

671

H₂CS^-

thioformaldehyde anion

672

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

673

H₂CSe

Selenoformaldehyde

674

H₂O₂

Hydrogen peroxide

¹A

C₂

675

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

676

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

677

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

678

H₂OO

water oxide

679

HOSH

hydrogen thioperoxide

680

H₂S₂

Disulfane

¹A

C₂

681

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

682

H₂Se₂

hydrogen diselenide

683

CH₂OH

Hydroxymethyl radical

²A

C₁

684

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

685

CH₃O

Methoxy radical

²A^'

C₁

686

CH₃O^-

methoxy anion

¹A₁

C_3v

687

CH₃O⁺

Methoxy cation

³A₁

C_3v

688

CH₃S

thiomethoxy

²A^'

C_3v

689

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

690

NH₂OH

hydroxylamine

¹A^'

C_s

691

NH₂OH⁺

Hydroxylamine cation

692

NH₃O

Ammonia Oxide

¹A₁

C_3v

693

H₂POH

Phosphinous acid

¹A₁^'

CS trans

694

H₂POH

Phosphinous acid

¹A₁^'

CS cis

695

H₃PO

Phosphine oxide

¹A₁

C_3v

696

NH₂SH

Thiohydroxylamine

697

NH₂SH

Thiohydroxylamine

698

NH₃S

sulfidoazane

699

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

700

CH₃OH

Methyl alcohol

¹A^'

C_s

701

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

702

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

703

CH₃SH

Methanethiol

¹A^'

C_s

704

CH₃SH⁺

Methanethiol cation

²A^"

C_s

705

SiH₃OH

silanol

706

CH₃SeH

Methane selenol

¹A^'

C_s

707

NH₂OH₂⁺

protonated hydroxylamine

708

NH₃OH⁺

N-protonated hydroxylamine

709

H₂OH₂O

water dimer

¹A^'

C_s

710

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

711

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

712

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

713

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

714

LiF

lithium fluoride

¹Σ

C_∞v

715

LiCl

lithium chloride

¹Σ

C_∞v

716

LiCl^-

lithium chloride anion

²Σ

C_∞v

717

LiCl⁺

lithium chloride cation

²Π

C_∞v

718

NaF

sodium fluoride

¹Σ

C_∞v

719

NaF^-

sodium fluoride anion

²Σ

C_∞v

720

NaF⁺

sodium fluoride cation

²Σ

C_∞v

721

Potassium Fluoride

¹Σ

C_∞v

722

NaCl

Sodium Chloride

¹Σ

C_∞v

723

NaCl^-

sodium chloride anion

²Σ

C_∞v

724

NaCl⁺

sodium chloride cation

²Π

C_∞v

725

KCl

Potassium Chloride

¹Σ

C_∞v

726

CuF

Copper monofluoride

¹Σ

C_∞v

727

LiBr

Lithium Bromide

¹Σ

C_∞v

728

LiBr^-

lithium bromide anion

²Σ

C_∞v

729

LiBr⁺

lithium bromide cation

²Π

C_∞v

730

CuCl

Copper monochloride

¹Σ

C_∞v

731

NaBr

Sodium Bromide

¹Σ

C_∞v

732

NaBr^-

sodium bromide anion

²Σ

C_∞v

733

NaBr⁺

sodium bromide cation

²Π

C_∞v

734

KBr

Potassium Bromide

¹Σ

C_∞v

735

LiF^-

lithium fluoride anion

²Σ

C_∞v

736

LiF⁺

lithium fluoride cation

²Π

C_∞v

737

BeF

Beryllium monofluoride

²Σ

C_∞v

738

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

739

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

740

BeCl

beryllium monochloride

²Σ

C_∞v

741

MgF

Magnesium monofluoride

²Σ

C_∞v

742

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

743

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

744

CaF

Calcium monofluoride

²Σ

C_∞v

745

MgCl

magnesium monochloride

²Σ

C_∞v

746

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

747

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

748

CaCl

calcium monochloride

²Σ

C_∞v

749

TiCl

Titanium Monochloride

⁴Σ

C_∞v

750

ZnF

Zinc monofluoride

²Σ

C_∞v

751

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

752

ZnCl

Zinc monochloride

²Σ

C_∞v

753

CaBr

Calcium monobromide

754

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

755

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

756

Boron monofluoride

¹Σ

C_∞v

757

BF^-

Boron monofluoride anion

²Π

C_∞v

758

BF⁺

Boron monofluoride cation

²Σ

C_∞v

759

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

760

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

761

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

762

BCl

boron monochloride

¹Σ

C_∞v

763

BCl^-

boron monochloride anion

²Π

C_∞v

764

BCl⁺

boron monochloride cation

²Σ

C_∞v

765

AlCl

Aluminum monochloride

¹Σ

C_∞v

766

AlCl^-

aluminum monochloride anion

²Π

C_∞v

767

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

768

ScF

Scandium monofluoride

¹Σ

C_∞v

769

ScF

Scandium monofluoride

³Δ

C_∞v

770

BBr

Boron monobromide

¹Σ

C_∞v

771

GaF

Gallium monofluoride

¹Σ

C_∞v

772

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

773

AlBr

Aluminum monobromide

774

GaCl

Gallium monochloride

¹Σ_G

C_∞v

775

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

776

GaBr

Gallium monobromide

777

Fluoromethylidyne

²Π

C_∞v

778

CF^-

carbon monofluoride anion

³Σ

C_∞v

779

CF^-

carbon monofluoride anion

¹Σ

C_∞v

780

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

781

CCl

carbon monochloride

²Π

C_∞v

782

CCl^-

carbon monochloride anion

³Σ

C_∞v

783

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

784

SiF

silicon monofluoride

²Π

C_∞v

785

SiF^-

silicon monofluoride anion

³Σ

C_∞v

786

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

787

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

788

SiCl

Clorosilylidyne

²Π

C_∞v

789

SiCl^-

silicon monochloride anion

³Σ

C_∞v

790

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

791

CBr

Carbon monobromide

²Π

C_∞v

792

GeF

Germanium monofluoride

²Π

C_∞v

793

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

794

GeCl

Germanium monochloride

²Π

C_∞v

795

GeCl⁺

Germanium monochloride cation

796

SiBr

Silicon monobromide

²Π

C_∞v

797

SiBr⁺

Silicon monobromide cation

798

nitrogen fluoride

³Σ

C_∞v

799

nitrogen fluoride

¹Σ

C_∞v

800

NF^-

nitrogen monofluorine anion

²Π

C_∞v

801

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

802

NCl

nitrogen monochloride

³Σ

C_∞v

803

NCl

nitrogen monochloride

¹Σ

C_∞v

804

NCl^-

nitrogen monochloride anion

²Π

C_∞v

805

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

806

phosphorus monofluoride

³Σ

C_∞v

807

phosphorus monofluoride

¹Σ

C_∞v

808

PF^-

phosphorus monofluoride anion

²Π

C_∞v

809

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

810

PCl

phosphorus chloride

³Σ

C_∞v

811

PCl

phosphorus chloride

¹Σ

C_∞v

812

PCl^-

phosphorus monochloride anion

²Π

C_∞v

813

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

814

AsF

Arsenic monofluoride

³Σ

C_∞v

815

AsF

Arsenic monofluoride

¹Σ

C_∞v

816

NBr

nitrogen monobromide

³Σ^-

C_∞v

817

AsCl

Arsenic monochloride

³Σ

C_∞v

818

PBr

Phosphorus monobromide

819

Oxygen monofluoride

²Π

C_∞v

820

FO^-

flourine oxide anion

¹Σ

C_∞v

821

FO⁺

fluorine monoxide cation

³Σ

C_∞v

822

ClO

Monochlorine monoxide

²Π

C_∞v

823

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

824

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

825

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

826

Monosulfur monofluoride

²Π

C_∞v

827

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

828

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

829

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

830

SCl

sulfur monochloride

²Π

C_∞v

831

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

832

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

833

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

834

BrO

Bromine monoxide

²Π

C_∞v

835

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

836

BrO⁺

Bromine monoxide cation

837

SBr

Sulfur monobromide radical

838

SBr⁺

Sulfur monobromide cation

839

SeCl

Selenium monochloride

²Π

C_∞v

840

SeBr

Selenium monobromide

841

BrCl

Bromine monochloride

¹Σ

C_∞v

842

F₂

Fluorine diatomic

¹Σ_g

D_∞h

843

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

844

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

845

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

846

ClF^-

clorine monofluoride anion

²Σ

C_∞v

847

ClF⁺

clorine monofluoride cation

²Π

C_∞v

848

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

849

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

850

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

851

BrF

Bromine monofluoride

¹Σ

C_∞v

852

BrF^-

bromine fluoride anion

²Σ

C_∞v

853

BrF⁺

bromine fluoride cation

²Π

C_∞v

854

BrCl^-

bromine chloride anion

²Σ

C_∞v

855

BrCl⁺

bromine chloride cation

²Π

C_∞v

856

Br₂

Bromine diatomic

¹Σ_g

D_∞h

857

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

858

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

859

HCF

Fluoromethylene

¹A^'

C_s

860

HCF

Fluoromethylene

³A^"

C_s

861

HCCl

Chloromethylene

¹A^'

C_s

862

HCCl

Chloromethylene

³A^"

C_s

863

HCCl

Chloromethylene

³Σ

C_∞v

864

HSiF

fluorosilylene

865

HSiCl

Chlorosilylene

866

HSiBr

monobromosilylene

867

CHBr

bromomethylene

¹A^'

C_s

868

CHBr

bromomethylene

³A^"

C_s

869

HOF

Hypofluorous acid

¹A^'

C_s

870

DOCl

Hypochlorous acid-d

¹A^'

C_s

871

HOCl

hypochlorous acid

¹A^'

C_s

872

HOCl⁺

hypochlorous acid cation

873

HOBr

Hypobromous acid

¹A^'

C_s

874

HOBr⁺

Hypobromous acid cation

²A^"

C_s

875

F₂H⁺

Fluorine, protonated

¹A^'

C_s

876

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

877

ClFH⁺

Chlorine fluoride, F-protonated

878

FClH⁺

Chlorine fluoride, Cl-protonated

879

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

880

CH₂Br

bromomethyl radical

²A^'

C_s

881

CH₂Br

bromomethyl radical

882

CH₂F

fluoromethyl radical

²A

C_s

883

CH₂F⁺

fluoromethyl cation

884

CH₂Cl⁺

chloromethyl cation

885

CH₂Cl

chloromethyl radical

²A^'

C_s

886

CH₂Cl

chloromethyl radical

²B₁

C_2v

887

NH₂F

monofluoroamine

¹A^'

C_s

888

NH₂Cl

chloramine

¹A^'

C_s

889

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

890

CH₃F⁺

methyl fluoride cation

891

CD₃F

methylfluoride-d3

¹A₁

C_3v

892

CH₃F

Methyl fluoride

¹A₁

C_3v

893

CD₃Cl

methyl chloride d3

¹A₁

C_3v

894

CH₃Cl

Methyl chloride

¹A₁

C_3v

895

CH₃Cl⁺

Methyl chloride cation

896

SiH₃F

monofluorosilane

¹A₁

C_3v

897

SiH₃Cl

chlorosilane

¹A₁

C₁

898

CH₃Br

methyl bromide

¹A₁

C_3v

899

GeH₃F

monofluorogermane

900

GeH₃Cl

monochlorogermane

901

SiH₃Br

bromosilane

¹A₁

C_3v

902

NH₃Cl⁺

protonated monochloroammonia

903

CH₃ClH⁺

methyl chloride, protonated

904

NH₄Cl

Ammonium chloride

905

LiNe⁺

Lithium Neon cation

906

Ne₂

Neon diatomic

¹Σ_g

D_∞h

907

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

908

Ar₂

Argon diatomic

¹S_g

D_∞h

909

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

910

C₃

carbon trimer

¹Σ_g

D_∞h

911

C₃

carbon trimer

¹A₁

C_2v

912

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

913

SiC₂

Silicon dicarbide

914

C₃H₃

Propargyl radical

²B₁

C_s

915

C₃H₃^-

Propargyl anion

¹A^'

C_s

916

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

917

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

918

C₃H₄

cyclopropene

¹A₁

C_2v

919

CH₂CCH₂

allene

¹A₁

D_2d

920

CH₃CCH

propyne

¹A^'

C_3v

921

C₃H₅⁺

Allyl cation

¹A₁

C_2v

922

CH₃CHCH

1-propenyl radical

²A^'

C_s

923

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

924

C₃H₆

Cyclopropane

¹A₁^'

D_3h

925

CH₂CHCH₃

Propene

¹A^'

C_s

926

C₃H₇

n-Propyl radical

²A^"

C₁

927

C₃H₇⁺

cyclopropane, protonated

928

CH₃CHCH₃

Isopropyl radical

²A

C₂

929

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

930

C₃H₈

Propane

¹A₁

C_2v

931

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

932

Si₃H₈

trisilane

933

LiCN

lithium cyanide

¹Σ

C*V LiCN

934

KCN

Potassium cyanide

¹Σ

C_∞v

935

KCN

Potassium cyanide

¹Σ

C_∞v

936

KCN

Potassium cyanide

¹A^'

C_s

937

ZnCN

Zinc monocyanide

²Σ

C_∞v

938

ZnNC

Zinc isocyanide

²Σ

C_∞v

939

AlCN

Aluminum monocyanide

940

AlNC

Aluminum isocyanide

941

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

942

CNN

Diazocarbene

943

NCN

Cyanoimidogen

³Σ_g

D_∞h

944

NCN

Cyanoimidogen

¹Σ_g

D_∞h

945

N₃

azide radical

²Π_g

D_∞h

946

N₃^-

azide anion

¹Σ_G

D_∞h

947

N₃⁺

azide cation

³Σ

C_∞v

948

HN₃

hydrogen azide

¹A^'

C_s

949

HN₃⁺

Hydrazoic acid cation

950

HNCNH

diiminomethane

¹A

C₂

951

CH₂N₂

diazirine

¹A₁

C_2v

952

CH₂NN

diazomethane

¹A₁

C_2v

953

NH₂CN

cyanamide

¹A^'

C_s

954

NH₂CN

cyanamide

¹A₁

C_2v

955

HNNNH⁺

1,2-Triazadienium

956

NH₂NN⁺

hydrazoic acid, protonated

957

CH₃CN

Acetonitrile

¹A₁

C_3v

958

CH₃CN^-

acetonitrile anion

²E

C_3v

959

CH₃CN^-

acetonitrile anion

²A^'

C_s

960

CH₃CN⁺

Acetonitrile cation

²E

C_3v

961

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

962

CH₃NC

methyl isocyanide

¹A₁

C_3v

963

CHNCH₂

2H-Azirine

964

CHNHCH

1H-Azirine

965

H₂CCNH

Ethenimine

966

H₂CNCH

methyleneaminomethylene

967

HCCNH₂

Ethynamine

968

HCNCH₂⁺

2H-Azirine cation

969

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

970

NH₂CNH⁺

cyanamide, cn protonated

971

NH₃CN⁺

cyanamide, amine protonated

972

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

973

NHCHNH₂

aminomethanimine

¹A

C₁

974

C₂H₅N

Aziridine

¹A^'

C₁

975

CH₂CHNH₂

aminoethene

¹A

C₁

976

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

977

CH₃CHNH

ethanimine

¹A^'

CS NH up

978

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

979

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

980

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

981

CH₃CH₂NH₂

Ethylamine

982

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

983

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

984

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

985

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

986

Li₂O

dilithium oxide

¹Σ_g

D_∞h

987

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

988

Na₂O

disodium monoxide

¹Σ_g

Linear

989

Na₂O

disodium monoxide

¹A₁

C_2v

990

Na₂S

Sodium sulfide

991

Na₂S

Sodium sulfide

992

LiO₂

Lithium dioxide

993

NaO₂

Sodium superoxide

994

CCO

Dicarbon monoxide

³Σ

C_∞v

995

CCO

Dicarbon monoxide

¹Π

C_∞v

996

CNO^-

fulminate

¹Σ

C_∞v

997

NCO

isocyanato radical

²Π

C_∞v

998

NCO^-

cyanate

¹Σ

C_∞v

999

SCN

thiocyanato radical

²Π

C_∞v

1000

SCN^-

thiocyanide anion

¹Σ

C_∞v

1001

BO₂

Boron dioxide

²A^'

D_∞h

1002

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1003

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1004

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

1005

N₂O

Nitrous oxide

¹Σ

C_∞v

1006

N₂O^-

Nitrous oxide anion

²A^'

C_s

1007

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1008

NNS

Nitrogen sulfide

¹Σ

C_∞v

1009

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1010

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1011

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1012

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1013

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1014

OCS

Carbonyl sulfide

¹Σ

C_∞v

1015

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1016

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1017

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1018

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1019

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1020

TiO₂

Titanium dioxide

¹A₁

C_2v

1021

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1022

OCSe

Carbonyl selenide

¹Σ

C_∞v

1023

SCSe

Carbon sulfide selenide

1024

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1025

NO₂

Nitrogen dioxide

²A₁

C_2v

1026

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1027

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1028

NSO

sulfinyl amidogen

1029

PO₂

Phosphorus dioxide

²A₁

C_2v

1030

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1031

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1032

SNO

Nitrogen oxide sulfide

1033

AsO₂

Aresenic dioxide

²A₁

C_2v

1034

O₃

Ozone

¹A₁

C_s

1035

O₃^-

Ozone anion

²B₁

C_2v

1036

O₃⁺

Ozone cation

²A₁

C_2v

1037

SO₂

Sulfur dioxide

¹A₁

C_2v

1038

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1039

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1040

SSO

Disulfur monoxide

¹A^'

C_s

1041

S₃

Sulfur trimer

¹A₁

C_2v

1042

S₃

Sulfur trimer

1043

S₃^-

Sulfur trimer anion

²B₁

C_2v

1044

SeO₂

Selenium dioxide

¹A₁

C_2v

1045

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1046

HCCO

ketenyl radical

²Π

C_∞v

1047

HCCO

ketenyl radical

²A^"

C_s

1048

HCNO

fulminic acid

¹Σ

C_∞v

1049

HNCO

Isocyanic acid

¹A^'

C_s

1050

HOCN

cyanic acid

¹A^'

C_s

1051

HNCS

Isothiocyanic acid

1052

HSCN

thiocyanic acid

¹A^'

C_s

1053

HCO₂^-

formate anion

¹A₁

C_2v

1054

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1055

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1056

HCOO

formate neutral radical

²A^'

C_s

1057

HOCO

Hydrocarboxyl radical

¹A^'

cis

1058

HOCO

Hydrocarboxyl radical

¹A^'

trans

1059

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1060

HNO₂

Nitrous acid

¹A^'

C_s

1061

HNO₂⁺

nitrous acid cation

²A^'

C_s

1062

O₃H⁺

protonated ozone

¹A^'

C_s

1063

O₃H⁺

protonated ozone

1064

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1065

C₂H₂O

Oxirene

¹A₁

C_2v

1066

CH₂CO

Ketene

¹A₁

C_2v

1067

CH₂CO⁺

Ketene cation

²B₁

C_2v

1068

HCCOH

ethynol

¹A^'

C_s

1069

CH₂CS

Thioketene

1070

Be(OH)₂

Beryllium hydroxide

1071

Be(OH)₂

Beryllium hydroxide

1072

Mg(OH)₂

Magnesium dihydroxide

¹A_g

C_2h

1073

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1074

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1075

CH₂O₂

Dioxirane

¹A₁

C_2v

1076

H₂COO

Dioxymethyl radical

²A^'

C_s

1077

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1078

HCOOH

Formic acid

¹A^'

C_s

1079

HCOOH

Formic acid

1080

H₂O₃

Hydrogen trioxide

¹A

C₂

1081

HSSSH

trisulfane

¹A

C₂

1082

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1083

BH₃CO

Borane carbonyl

¹A₁

C_3v

1084

CH₂CHO

Vinyloxy radical

²A^"

C_s

1085

CH₂COH⁺

ketene, protonated

1086

CH₃CO

Acetyl radical

²A^'

C_s

1087

CH₃CO^-

Acetyl anion

¹A^'

C_s

1088

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1089

CHONH₂

formamide

¹A^'

Planar

1090

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1091

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1092

CHSNH₂

thioformamide

1093

NHCHSH

Methanimidothioic acid

1094

CH₂OOH

CH2OOH radical

²A

C₁

1095

CH₃OO

methylperoxy radical

²A^"

C_s

1096

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1097

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1098

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1099

C₂H₄O⁺

ethylene oxide cation

1100

CH₂CHOH

ethenol

¹A^'

C_s

1101

CH₃CHO

Acetaldehyde

¹A^'

C_s

1102

CH₃CHO⁺

acetaldehyde cation

1103

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1104

C₂H₄S

Thiirane

¹A₁

C_2v

1105

CH₂CHSH

Ethenethiol

1106

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1107

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1108

NH₂CHOH⁺

Formamide, O-protonated

1109

CH₂(OH)₂

methanediol

¹A

C₂

1110

CH₃OOH

Methyl peroxide

¹A

C₁

1111

CH₃SSH

Hydrogen methyl disulfide

1112

HSCH₂SH

Methanedithiol

1113

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1114

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1115

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1116

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1117

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1118

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1119

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1120

CH₃OCH₂

methoxymethyl radical

²A

C₁

1121

NH₂CH₂OH

aminomethanol

1122

CH₃CH₂OH

Ethanol

¹A^'

C_s

1123

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1124

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1125

CH₃CH₂SH

ethanethiol

¹A

C₁

1126

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1127

CH₃SCH₃⁺

dimethyl sulfide cation

1128

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1129

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1130

H₂OCH₃OH

water methanol dimer

¹A

C₁

1131

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1132

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1133

FCN

Cyanogen fluoride

¹Σ

C_∞v

1134

ClCN

chlorocyanogen

¹Σ

C_∞v

1135

BrCN

Cyanogen bromide

¹Σ

C_∞v

1136

FBO

Boron monofluoride monoxide

1137

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1138

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1139

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1140

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1141

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1142

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1143

BeBr₂

Beryllium bromide

1144

CaBr₂

Calcium dibromide

1145

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1146

FCO

Carbonyl fluoride

²A^'

C_s

1147

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1148

BF₂

Boron difluoride radical

²A₁

C_2v

1149

FNO

Nitrosyl fluoride

¹A^'

C_s

1150

ClNO

Nitrosyl chloride

¹A^'

C_s

1151

FNS

Thionitrosyl fluoride

¹A^'

C_s

1152

FSN

Thiazyl fluoride

¹A^'

C_s

1153

OPCl

Phosphorus oxychloride

1154

BrNO

Nitrosyl bromide

¹A^'

C_s

1155

CF₂

Difluoromethylene

¹A₁

D_∞h

1156

CF₂

Difluoromethylene

³B₁

C_2v

1157

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1158

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1159

CFCl

chlorofluoromethylene

¹A^'

C_s

1160

SiF₂

Silicon difluoride

¹A₁

C_2v

1161

SiF₂

Silicon difluoride

³B₁

C_2v

1162

CCl₂

dichloromethylene

¹A₁

C_2v

1163

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1164

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1165

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1166

GeF₂

Germanium difluoride

¹A₁

C_2v

1167

GeCl₂

Germanium dichloride

¹A₁

C_2v

1168

CBr₂

dibromomethylene

¹A₁

C_2v

1169

CBr₂

dibromomethylene

³B₁

C_2v

1170

FOO

Dioxygen monofluoride radical

²A^"

C_s

1171

FOO⁺

Fluorine dioxide cation

1172

ClOO

chloroperoxy radical

²A^"

C_s

1173

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1174

OClO

Chlorine dioxide

²B₁

D_∞h

1175

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1176

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1177

ClSO

Sulfur chloride oxide

²A^"

C_s

1178

ClS₂

Sulfur chloride

²A^"

C_s

1179

BrOO

Bromine dioxide

1180

OBrO

Bromine dioxide radical

²B₁

C_2v

1181

NF₂

Difluoroamino radical

²B₁

C_2v

1182

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1183

PF₂

Phosphorus difluoride

1184

PF₂⁺

Phosphorus difluoride cation

1185

FClO

chlorosyl fluoride

¹A^'

C_s

1186

F₂O

Difluorine monoxide

¹A₁

C_2v

1187

ClOF

Chlorine hypofluorite

¹A^'

C_s

1188

SF₂

sulfur difluoride

¹A₁

C_2v

1189

SF₂^-

sulfur difluoride anion

²A^'

C_s

1190

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1191

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1192

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1193

SCl₂

Sulfur dichloride

¹A₁

C_2v

1194

SeF₂

Selenium difluoride

1195

BrOCl

Bromine hypochlorite

¹A^'

C_s

1196

SeCl₂

Selenium Dichloride

1197

SBr₂

Sulfur dibromide

1198

SeBr₂

Selenium dibromide

1199

BrOBr

Bromine oxide

¹A₁

C_2v

1200

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1201

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1202

Br₃^-

tribromide anion

1203

SFCl

Sulfur chloride fluoride

1204

HCCF

Fluoroacetylene

¹Σ

C_∞v

1205

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1206

HCCCl

Chloroacetylene

¹Σ

C_∞v

1207

HCCBr

bromoacetylene

¹Σ

C_∞v

1208

HFCO

formyl fluoride

¹A^'

C_s

1209

COHCl

Formyl chloride

¹A^'

C_s

1210

COHBr

Formyl bromide

¹A^'

C_s

1211

BHF₂

Difluoroborane

¹A₁

C_2v

1212

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1213

CHCl₂

dichloromethyl radical

²B₁

C_2v

1214

CHCl₂

dichloromethyl radical

²A^'

C_s

1215

CHF₂

difluoromethyl radical

²A

C_s

1216

CHF₂⁺

difluoromethyl cation

1217

CHFCl

Chlorofluoromethyl radical

1218

CHFCl⁺

Chlorofluoromethyl cation

1219

CHCl₂⁺

dichloromethyl cation

1220

CHBr₂

dibromomethyl radical

1221

HOClO

Chlorous acid

¹A

C₁

1222

HOClO

Chlorous acid

¹A^'

C_s

1223

NHF₂

difluoramine

1224

NHCl₂

dichloroamine

1225

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1226

CH₂FCl

fluorochloromethane

¹A^'

C_s

1227

SiH₂F₂

difluorosilane

1228

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1229

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1230

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1231

CH₂Br₂

dibromomethane

¹A₁

C_2v

1232

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1233

CH₃MgBr

Methyl Magnesium Bromide

1234

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1235

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1236

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1237

C₂H₃Br

vinyl bromide

¹A^'

C_s

1238

CH₂FOH

fluoromethanol

1239

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1240

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1241

CHClCH₃

1-chloroethyl radical

²A

C₁

1242

C₂H₅F

fluoroethane

¹A^'

C_s

1243

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1244

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1245

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1246

C₄

Carbon tetramer

³Σ_g

D_∞h

1247

C₄

Carbon tetramer

1248

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1249

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1250

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1251

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1252

C₄H₄

cyclobutadiene

¹A_g

D_2h

1253

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1254

C₄H₄

Tetrahedrane

1255

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1256

C₄H₆

1-Methylcyclopropene

¹A

C₁

1257

C₄H₆

Cyclobutene

¹A₁

C_2v

1258

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1259

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1260

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1261

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1262

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1263

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1264

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1265

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1266

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1267

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1268

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1269

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1270

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1271

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1272

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1273

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1274

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1275

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1276

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1277

P₄

Phosphorus tetramer

¹A₁

T_d

1278

As₄

Arsenic tetramer

¹A₁

T_d

1279

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1280

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1281

H₂CNCN

cyanamide, methylene

1282

HNCCNH

Ethenediimine

1283

C₃H₃N

acrylonitrile

¹A^'

C_s

1284

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1285

CH₃N₃

methyl azide

¹A^'

C_s

1286

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1287

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1288

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1289

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1290

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1291

CH₅N₃

Guanidine

¹A

C₁

1292

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1293

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1294

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A

C₂

1295

H₂NCHCHNH₂

diaminoethylene

1296

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1297

CH₆N₃⁺

guanidinium

¹A₁

D₃

1298

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1299

CH₇N₃

triaminomethane

1300

C₄H₈

cyclobutane

¹A₁

D_2d

1301

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1302

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1303

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1304

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1305

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1306

N(SiH₃)₃

trisilylamine

1307

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1308

(CH₃)₃NH⁺

protonated trimethyl amine

1309

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1310

K₂O₂

dipotassium dioxide

1311

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1312

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1313

ONNO

NO dimer

¹A_g

trans C2H

1314

ONNO

NO dimer

¹A₁

cis C2V

1315

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1316

CO₃^--

carbonate

¹A₁^'

D_3h

1317

CS₃^--

Carbonotrithioate

1318

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1319

NO₃^-

nitrate anion

¹A₁^'

D_3h

1320

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1321

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1322

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1323

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1324

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1325

SO₃^--

Sulfate dianion

1326

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1327

SeO₃

selenium trioxide

¹A₁^'

D_3h

1328

SeO₃

selenium trioxide

¹A₁

C_2v

1329

S₄

Sulfur tetramer

1330

S₄

Sulfur tetramer

1331

S₄

Sulfur tetramer

1332

HCO₃^-

bicarbonate anion

¹A^'

C_s

1333

HNO₃

Nitric acid

¹A^'

C_s

1334

HSO₃

Hydroxysulfonyl radical

²A

C₁

1335

NH₂NO₂

nitramide

¹A^'

C_s

1336

C₃H₂O

Propadienal

1337

C₃H₂O

Propadienal

1338

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1339

C₂H₂O₂⁺

Ethanedial cation

²A_G

C_2h

1340

H₂CO₃

Carbonic acid

¹A₁

C_2v

1341

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1342

C₂H₃NO

Nitrosoethylene

1343

CH₃NCO

methylisocyante

1344

HOCH₂CN

cyanomethanol

1345

CH₃COO^-

acetate anion

¹A^'

eclipsed

1346

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1347

CH₃ONO

Methyl nitrite

¹A^'

C₁

1348

H₃BO₃

Boric acid

¹A^'

C_3h

1349

H₃AlO₃

Aluminum hydroxide

1350

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1351

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1352

C₃H₄O

allenol

¹A^'

C_s

1353

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1354

C₃H₄O

Methylketene

¹A^'

C_s

1355

CH₂CHCHO

Acrolein

¹A^'

C_s

1356

CH₂CHCHO

Acrolein

1357

NH₂CONH₂

Urea

¹A

C₂

1358

NH₂CONH₂

Urea

¹A^'

C_s

1359

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1360

NH₂CSNH₂

Thiourea

¹A

C₂

1361

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1362

CH₃COOH

Acetic acid

¹A^'

C_s

1363

CH₃OCHO

methyl formate

¹A^'

C_s

1364

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1365

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1366

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1367

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1368

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1369

CH₂C(OH)NH₂

1-amino vinyl alchohol

1370

CH₃C(OH)=NH

Ethaninidic acid

1371

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1372

CH₃CONH₂

Acetamide

¹A^'

C₁

1373

CH₃CSNH₂

Ethanethioamide

1374

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1375

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1376

C₃H₅OH

Cyclopropanol

¹A

C₁

1377

C₃H₆O

Acetone enol

¹A^'

C_s

1378

C₃H₆O

Propylene oxide

¹A

C₁

1379

CH₃CH₂CHO

Propanal

¹A^'

C_s

1380

CH₃COCH₃

Acetone

¹A₁

C_2v

1381

CH₃COCH₃

Acetone

³A^"

C_s

1382

CH₃COCH₃^-

acetone anion

²A^'

C_s

1383

C₃H₆S

Thietane

¹A^'

C_s

1384

C₃H₆S

Thiirane, methyl-

¹A

C₁

1385

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1386

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1387

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1388

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1389

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1390

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1391

HOCH₂CH₂NH₂

monoethanolamine

¹A^'

C_s

1392

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH out

1393

C₃H₇OH

1-Propanol

¹A^'

C_s

1394

C₃H₇OH

1-Propanol

1395

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1396

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1397

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1398

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1399

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1400

Li₂F₂

Lithium fluoride dimer

1401

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1402

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1403

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1404

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1405

FNO₂

Nitryl fluoride

¹A₁

C_2v

1406

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1407

ClNO₂

Nitryl chloride

¹A₁

C_2v

1408

BrONO

Bromine nitrite

¹A^'

CS trans

1409

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1410

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1411

CF₂O

Carbonic difluoride

¹A₁

C_2v

1412

CF₂O⁺

Carbonic difluoride cation

1413

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1414

CCl₂O

Phosgene

¹A₁

C_2v

1415

Cl₂CS

Thiophosgene

¹A₁

C_2v

1416

COBr₂

Carbonic dibromide

¹A₁

C_2v

1417

BF₃

Borane, trifluoro-

¹A^'

D_3h

1418

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1419

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1420

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1421

BF₃⁺

boron trifluoride cation

1422

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1423

BClF₂

Chlorodifluoroborane

1424

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1425

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1426

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1427

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1428

BCl₃⁺

Boron Trichloride cation

1429

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1430

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1431

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1432

BBr₃

Boron tribromide

¹A₁^'

D_3h

1433

ClO₃^-

chlorate anion

¹A₁

C_3v

1434

CF₃

Trifluoromethyl radical

²A₁

C_3v

1435

CF₂Cl

difluorochloromethyl radical

1436

CFCl₂

dichlorofluoromethyl radical

1437

CCl₃

Trichloromethyl radical

²A₁

C₃

1438

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1439

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1440

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1441

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1442

CBr₃

tribromomethyl radical

1443

FOOF

Perfluoroperoxide

¹A

C₂

1444

ClO₂F

Chloryl fluoride

¹A^'

C_s

1445

F₂SO

Thionyl Fluoride

¹A^'

C_s

1446

ClOOCl

Dichlorine dioxide

¹A

C₂

1447

FSSF

Difluorodisulfane

¹A

C₂

1448

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1449

SOCl₂

thionyl chloride

¹A^'

C_s

1450

SSCl₂

Thiothionyl chloride

1451

SeOCl₂

selenium oxychloride

¹A^'

C_s

1452

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1453

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1454

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1455

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1456

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1457

NCl₃

nitrogen trichloride

¹A₁

C_3v

1458

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1459

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1460

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1461

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1462

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1463

ClSSCl

Disulfur dichloride

¹A

C₂

1464

SF₃

Sulfur trifluoride

²A^'

C_s

1465

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1466

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1467

BrF₃

Bromine trifluoride

¹A₁

C_2v

1468

HClO₃

Chloric Acid

¹A^'

C_s

1469

HClO₃

Chloric Acid

¹A

C₁

1470

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1471

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1472

SiHF₃

trifluorosilane

1473

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1474

CDCl₃

trichloromethane-d

¹A₁

C_3v

1475

CHCl₃

Chloroform

¹A₁

C_3v

1476

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1477

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1478

CHFClBr

fluorochlorobromomethane

¹A

C₁

1479

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1480

CHBr₂F

dibromofluoromethane

1481

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1482

CHBr₃

bromoform

¹A₁

C_3v

1483

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1484

AsF₃H⁺

Arsenic trifluoride, protonated

1485

C₂H₂F₂

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

¹A_g

C_2h

1486

C₂H₂F₂

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

¹A₁

C_2v

1487

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1488

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1489

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1490

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1491

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1492

CHClCHCl

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

¹A_g

C_2h

1493

CHClCHCl

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

¹A₁

C_2v

1494

CHBrCHBr

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

1495

CHBrCHBr

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

1496

CH₃COF

Acetyl fluoride

¹A^'

NULL

1497

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1498

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1499

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1500

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1501

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1502

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1503

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1504

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1505

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1506

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1507

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1508

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1509

CH₂CHCH₂F

Allyl Fluoride

1510

CH₂CHCH₂F

Allyl Fluoride

1511

CH₃CHCHF

trans-1-Fluoro-1-propene

1512

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1513

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1514

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1515

CH₂FCH₂OH

2-fluoroethanol

1516

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1517

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1518

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1519

CH₂FCH₂CH₃

1-Fluoropropane

1520

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1521

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1522

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1523

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1524

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1525

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1526

B₅H₉

pentaborane9

1527

C₅H₄

pentatetraene

1528

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1529

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1530

C₅H₆

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

¹A^'

C_s

1531

C₅H₆

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

¹A^'

C_s

1532

C₅H₆

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

¹A^'

C_s

1533

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1534

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1535

C₅H₆

Propellane

¹A₁

D_3h

1536

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1537

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1538

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1539

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1540

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1541

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1542

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1543

C₅H₈

1,4-Pentadiene

¹A

C₂

1544

C₅H₈

1-pentyne

¹A^'

C_s

1545

C₅H₈

2,3-Pentadiene

¹A

C₁

1546

C₅H₈

Bicyclo[1.1.1]pentane

1547

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1548

C₅H₈

Cyclopentene

¹A^'

C_s

1549

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1550

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1551

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1552

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1553

C₅H₁₀

Cyclopentane

¹A

C₁

1554

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1555

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1556

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1557

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1558

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1559

C₅H₁₂

Pentane

¹A₁

C_2v

1560

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1561

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1562

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1563

C₃H₂N₂

Malononitrile

¹A₁

C_s

1564

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1565

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1566

C₄H₄N

pyrrolide radical

²A₂

C_2v

1567

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1568

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1569

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1570

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1571

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1572

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1573

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1574

C₄H₅N

2H-pyrrole

¹A^'

C_s

1575

C₄H₅N

3H-pyrrole

¹A^'

C_s

1576

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1577

C₄H₅N

Pyrrole

¹A₁

C_2v

1578

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1579

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1580

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1581

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1582

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1583

C₅H₈

Spiropentane

¹A₁

D_2d

1584

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1585

C₄H₉N

Pyrrolidine

¹A^'

C_s

1586

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1587

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1588

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1589

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1590

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1591

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1592

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1593

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1594

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1595

B₂O₃

diboron trioxide

1596

B₂O₃

diboron trioxide

1597

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1598

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1599

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1600

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1601

PO₄^---

phosphate

¹A₁

T_d

1602

SO₄^--

sulfate

¹A₁

T_d

1603

HOONO₂

peroxy nitric acid

¹A

C₁

1604

HSO₄^-

bisulfate anion

¹A^'

C_s

1605

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1606

CHOCOOH

oxo acetic acid

¹A^'

C_s

1607

CHOOCHO

diformyl ether

1608

H₂SO₄

Sulfuric acid

¹A

C₁

1609

H₂SeO₄

Selenic acid

¹A

C₂

1610

C₃H₃NO

Isoxazole

¹A^'

C_s

1611

C₃H₃NS

Thiazole

1612

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1613

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1614

H₃PO₄

Phosphoric Acid

¹A

C₃

1615

C₄H₄O

Furan

¹A₁

C₂

1616

C₄H₄O⁺

Furan cation

¹A₁

C₂

1617

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1618

C₄H₄S

Thiophene

¹A₁

C_2v

1619

C₄H₄Se

selenophene

1620

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1621

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1622

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1623

C₃H₄O₂

propanedial

¹A

C₁

1624

C₃H₄O₂

propenalol

¹A^'

C_s

1625

HOCHCCHOH

allenediol

¹A

C₂

1626

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1627

C₂H₄O₃

trioxolane124

¹A

C₂

1628

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1629

CH₂CHCONH₂

Acrylamide

¹A

C_s

1630

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1631

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1632

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1633

H₂NCH₂COOH

Glycine

¹A^'

C_s

1634

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1635

C₄H₆O

cis-2-butenal

¹A

C_s

1636

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1637

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1638

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1639

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1640

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1641

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1642

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1643

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1644

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1645

CH₂CHSCHCH₂

Divinyl sulfide

1646

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1647

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1648

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1649

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1650

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1651

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1652

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1653

C₃H₇NO

dimethylformamide

¹A^'

C_s

1654

C₃H₇NO

Propanamide

¹A^'

C₁

1655

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1656

C₄H₈O

Cyclobutanol

¹A^'

C₁

1657

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1658

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1659

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1660

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1661

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1662

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1663

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1664

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1665

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1666

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1667

C₃H₈O₂

Propylene glycol

¹A

C₁

1668

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1669

C₄H₁₀O

1-Butanol

¹A^'

C_s

1670

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1671

C₄H₁₀O

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

¹A

C₁

1672

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1673

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1674

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1675

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1676

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1677

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1678

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1679

C₄H₉SH

1-Butanethiol

1680

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1681

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1682

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1683

FNO₃

Fluorine nitrate

¹A^'

C_s

1684

ClONO₂

Chlorine nitrate

¹A^'

C_s

1685

BrONO₂

Bromine nitrate

¹A^'

C_s

1686

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1687

ClO₄^-

perchlorate anion

¹A₁

T_d

1688

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1689

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1690

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1691

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1692

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1693

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1694

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1695

CF₄

Carbon tetrafluoride

¹A₁

T_d

1696

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1697

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1698

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1699

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1700

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1701

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1702

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1703

CCl₄

Carbon tetrachloride

¹A₁

T_d

1704

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1705

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1706

CBrCl₂F

bromodichlorofluoromethane

1707

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1708

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1709

CBr₂ClF

dibromochlorofluoromethane

1710

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1711

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1712

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1713

CBr₄

Carbon tetrabromide

¹A₁

T_d

1714

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1715

GeBr₄

Germanium tetrabromide

1716

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1717

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1718

SeF₄

Selenium tetrafluoride

1719

SCl₄

Sulfur tetrachloride

1720

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1721

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1722

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1723

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1724

HClO₄

perchloric acid

¹A

C_s

1725

HSO₃F

Fluorosulfonic acid

¹A

C₁

1726

CF₃OH

trifluoromethanol

¹A^'

C_s

1727

CH₂ClCCCl

1,3-dichloropropyne

1728

CHCl₂CCH

3,3-dichloropropyne

1729

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1730

CHCl₂CHO

dichloroacetaldehyde

1731

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1732

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1733

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1734

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1735

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1736

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1737

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1738

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1739

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1740

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1741

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1742

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1743

CH₂FCH₂CH₂F

1,3-difluoropropane

1744

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1745

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1746

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1747

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1748

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1749

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1750

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1751

CH₃CClCHCH₃

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

¹A^'

C_s

1752

CH₃CClCHCH₃

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

¹A^'

C_s

1753

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1754

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1755

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1756

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1757

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1758

C₂H₂N₂O

Furazan

1759

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1760

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1761

C₆H₄

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

¹A_g

C_s

1762

C₆H₄

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

¹A₁

C_2v

1763

C₆H₄

Benzyne

¹A₁

C_2v

1764

C₆H₅

phenyl

²A₁

C_2v

1765

C₆H₅^-

phenyl anion

¹A₁

C_2v

1766

C₆H₆

Prismane

1767

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1768

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1769

C₆H₆

Benzene

¹A_1g

D_6h

1770

C₆H₆

Benzvalene

¹A₁

C_2v

1771

C₆H₆

Dewar Benzene

1772

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1773

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1774

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1775

C₆H₈

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

¹A_g

C_s

1776

C₆H₈

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

¹A^'

C_2h

1777

C₆H₈

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

¹A₁

C_2v

1778

C₆H₈

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

¹A₁

C_2v

1779

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1780

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1781

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1782

C₆H₈

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

¹A_g

D_2h

1783

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1784

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1785

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1786

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1787

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1788

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1789

C₆H₁₀

1-Hexyne

¹A^'

C_s

1790

C₆H₁₀

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

¹A_g

C_2h

1791

C₆H₁₀

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

¹A^'

C_s

1792

C₆H₁₀

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

¹A^'

C_s

1793

C₆H₁₀

2-Hexyne

¹A^'

C₁

1794

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1795

C₆H₁₀

cyclohexene

¹A

C₂

1796

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1797

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1798

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1799

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1800

C₆H₁₂

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

¹A

C_s

1801

C₆H₁₂

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

¹A_g

C_2h

1802

C₆H₁₂

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

¹A^'

C_s

1803

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1804

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1805

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1806

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1807

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1808

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1809

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1810

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1811

C₆H₁₂

3-methylenepentane

¹A

C₁

1812

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1813

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1814

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1815

C₆H₁₂

Cyclohexane

¹A

twist boat

1816

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1817

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1818

C₆H₁₂

hex-1-ene

¹A^'

C_s

1819

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1820

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1821

C₆H₁₄

Hexane

¹A_g

C_2h

1822

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1823

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1824

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1825

N₃P₃

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

1826

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1827

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1828

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1829

CH₃N₅

5-Aminotetrazole

¹A

C₁

1830

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1831

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1832

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1833

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1834

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1835

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1836

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1837

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1838

C₅H₅N

Pyridine

¹A₁

C_2v

1839

B₃N₃H₆

borazine

¹A₁^'

D_3h

1840

C₆H₆

Fulvene

¹A₁

C_2v

1841

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1842

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1843

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1844

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1845

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1846

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1847

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1848

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1849

C₅H₉N

Pentanenitrile

¹A^'

C_s

1850

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1851

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1852

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1853

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1854

C₅H₁₁N

Piperidine

¹A^'

NH axial

1855

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1856

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1857

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1858

C₂O₄^--

oxalate anion

¹A_g

D_2h

1859

C₂O₄^--

oxalate anion

¹A₁

D_2d

1860

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1861

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1862

C₃H₂O₃

vinylene carbonate

1863

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1864

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1865

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1866

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1867

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1868

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1869

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1870

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1871

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1872

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1873

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1874

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1875

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1876

C₄H₅NS

4-Methylthiazole

¹A

C₁

1877

C₅H₆O

2H-Pyran

1878

C₅H₆O

2-methylfuran

¹A

C₁

1879

C₅H₆O

2-methylfuran

¹A^'

C_s

1880

C₅H₆O

3-Methylfuran

¹A^'

C_s

1881

C₅H₆O

Pentadienal

1882

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1883

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1884

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1885

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1886

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1887

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1888

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1889

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1890

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1891

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1892

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1893

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1894

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1895

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1896

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1897

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1898

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1899

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1900

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1901

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1902

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1903

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1904

C₄H₇NO

Methacrylamide

¹A

C₁

1905

C₄H₇NO

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

¹A^'

C₁

1906

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1907

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1908

C₃H₇ONO

Propyl nitrite

¹A

C₁

1909

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1910

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1911

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1912

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1913

NH₂COOC₂H₅

Urethane

¹A

C₁

1914

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1915

C₅H₈O

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

¹A

C₁

1916

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1917

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1918

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1919

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1920

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1921

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1922

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1923

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1924

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1925

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1926

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1927

C₄H₉NO

Butanamide

¹A

C₁

1928

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1929

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1930

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1931

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1932

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1933

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1934

C₅H₁₀O

Cyclopentanol

¹A

C₁

1935

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1936

C₅H₁₀O

Pentanal

¹A^'

C₁

1937

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1938

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1939

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1940

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1941

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1942

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1943

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1944

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1945

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1946

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1947

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1948

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1949

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1950

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1951

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1952

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1953

C₅H₁₂O

2-Pentanol

¹A

C₁

1954

C₅H₁₂O

3-Pentanol

¹A

C₁

1955

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1956

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1957

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1958

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1959

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1960

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1961

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1962

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1963

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1964

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1965

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1966

C₅H₁₂S

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

¹A^'

C₁

1967

C₄F₂

difluorobutadiyne

1968

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1969

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1970

CF₃CN⁺

Acetonitrile, trifluoro- cation

²A^'

C_s

1971

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1972

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1973

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1974

C₂F₄⁺

Tetrafluoroethylene cation

²B_3u

D_2h

1975

C₂ClF₃

Ethene, chlorotrifluoro-

1976

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1977

CFClCClF

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

¹A_G

C_2h

1978

CFClCFCl

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

¹A₁

C_2v

1979

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1980

C₂Br₄

tetrabromoethene

1981

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1982

SiF₅^-

silicon pentafluoride anion

1983

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1984

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1985

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1986

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1987

SF₅

Sulfur pentafluoride

²A₁

C_4v

1988

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1989

BrF₅

bromine pentafluoride

¹A₁

C_4v

1990

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1991

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1992

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1993

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1994

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1995

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1996

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1997

CHCl₂CHCl₂

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

1998

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1999

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2000

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2001

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2002

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2003

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2004

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2005

C₄H₈Cl₂

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

¹A_g

C_i

2006

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2007

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2008

C₄H₈O₂

Butanoic acid

¹A

C₁

2009

C₆H₅CH₂

benzyl radical

²B₁

C_s

2010

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2011

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2012

C₆H₅CH₃

toluene

¹A^'

C_s

2013

C₇H₈

Norbornadiene

¹A₁

C_2v

2014

C₇H₁₂

Norbornane

¹A₁

C_2v

2015

C₇H₁₄

cycloheptane

¹A

C₂

2016

C₇H₁₆

2-methylhexane

¹A

C₁

2017

C₇H₁₆

3-methylhexane

¹A

C₁

2018

C₇H₁₆

heptane

¹A₁

C_2v

2019

CH(CN)₃

tricyanomethane

2020

HN=C=C(CN)₂

Dicyanoketenimine

2021

C₆H₇N

2-Methylpyridine

¹A^'

C_s

2022

C₆H₅NH₂

aniline

¹A^'

C_s

2023

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

2024

C₆H₁₃N

cyclohexanamine

¹A

C₁

2025

C₆H₁₅N

triethylamine

¹A

C₃

2026

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2027

N₂O₅

Dinitrogen pentoxide

C₂

2028

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2029

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2030

C₅H₄O₂

furfural

¹A^'

OCCO cis

2031

C₅H₄O₂

furfural

¹A^'

OCCO trans

2032

C₆H₅O

phenoxy radical

²B₁

C_2v

2033

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2034

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2035

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2036

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2037

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2038

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2039

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2040

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2041

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2042

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2043

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2044

C₆H₅OH

phenol

¹A^'

C_s

2045

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2046

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2047

C₇H₁₀

Norbornene

2048

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2049

C₆H₁₂O

Oxepane

2050

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2051

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2052

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2053

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2054

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2055

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2056

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2057

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2058

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2059

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

2060

CF₃CHCl₂

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

¹A^'

C_s

2061

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2062

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2063

C₆H₅Br

bromobenzene

¹A₁

C_2v

2064

C₈H₆

Calicene

¹A₁

C_2v

2065

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2066

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2067

C₈H₆

Pentalene

¹A_g

C_2h

2068

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2069

C₈H₈

cubane

¹A_1G

O_h

2070

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2071

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2072

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2073

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2074

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2075

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2076

C₈H₁₈

Octane

¹A_G

C_2h

2077

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2078

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2079

S₄N₄

Tetrasulfur tetranitride

2080

S₈

Octasulfur

¹A₁

D_4d

2081

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2082

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2083

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2084

C₆H₅OCH₃

Anisole

¹A^'

C_s

2085

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2086

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2087

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2088

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2089

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2090

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2091

CF₂ClCF₂Cl

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

¹A_g

C_2h

2092

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

2093

CF₂ClCFCl₂

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

¹A

C₁

2094

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2095

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2096

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2097

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2098

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2099

C₆H₄Cl₂

1,4-dichlorobenzene

2100

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2101

C₉H₈

Indene

¹A^'

C_s

2102

C₉H₈

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

¹A₁

D_2d

2103

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2104

C(CN)₄

tetracyanomethane

¹A₁

T_d

2105

C₅H₄N₄

purine

¹A

C_s

2106

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2107

C₆H₅COOH

benzoic acid

¹A^'

C_s

2108

CH₃COC₆H₅

acetophenone

¹A

C₁

2109

CH₃COC₆H₅

acetophenone

¹A^'

C_s

2110

C₃Cl₃N₃

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

¹A₁^'

D_3h

2111

C₃F₆

hexafluoropropene

2112

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2113

C₈H₁₈O

1-Octanol

2114

C₁₀H₈

Azulene

¹A₁

C_2v

2115

C₁₀H₈

naphthalene

¹A_g

D_2h

2116

C₁₀H₁₀

bullvalene

2117

C₁₀H₁₆

adamantane

¹A₁

T_d

2118

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2119

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2120

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2121

C₄F₆

perfluorobutadiene

¹A

C₂

2122

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2123

C₃F₈

perfluoropropane

¹A₁

C_2v

2124

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2125

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2126

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2127

C₁₂H₁₀

biphenyl

¹A

D₂

2128

C₁₂H₁₀

Heptalene

¹A

C₂

2129

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2130

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2131

S₂F₁₀

disulphur decafluoride

2132

C₁₃H₁₀

Fluorene

2133

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2134

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2135

C₁₄H₁₄

Bibenzyl

¹A

C₂

2136

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2137

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2138

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2139

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2140

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	CaH⁺	Calcium monohydride cation	cah+
2	TiH	Titanium monohydride	tih
3	ScH₃	Scandium trihydride	sch3
4	Sn	Tin atom	sn
5	Sn⁺	Tin cation	sn+
6	SnH₄	Stannane	snh4
7	V	Vanadium atom	v
8	Sb	Antimony atom	sb
9	SbH	Antimony monohydride	sbh
10	NH₃^-	Ammonia anion	nh3-
11	SbH₃	Stibine	sbh3
12	Cr	Chromium atom	cr
13	Te	Tellurium atom	te
14	Te⁺	Tellurium atom cation	te+
15	TeH	Telluryl radical	teh
16	H₂Te	Hydrogen Telluride	h2te
17	Mn	Manganese atom	mn
18	I	Iodine atom	iodine
19	I^-	Iodine atom anion	iodine-
20	I⁺	Iodine atom cation	iodine+
21	HI	Hydrogen iodide	hi
22	HI⁺	Hydrogen iodide cation	hi+
23	H₂I⁺	Iodonium	h2i+
24	Xe	Xenon atom	xe
25	XeH⁺	Xenon, protonated	xeh+
26	Co	Cobalt atom	cobalt
27	Ni	Nickel atom	ni
28	BeMg	Beryllium Magnesium	bemg
29	BeB	Beryllium monoboride	beb
30	B₂⁺	Boron diatomic cation	b2+
31	BAl	Boron Aluminum	bal
32	Ga₂	Gallium diatomic	ga2
33	Ga₂H₆	digallane	ga2h6
34	BeC	Beryllium Carbide	bec
35	AlC	Aluminum carbide	alc
36	ZnCH₂	Zinc methylene	znch2
37	BeN⁺	Beryllium mononitride cation	ben+
38	AlP	Aluminum monophosphide	alp
39	SbN	Antimony nitride	sbn
40	N₂H₂	(Z)-Diazene	n2h2z
41	N₂H₄⁺	hydrazine cation	n2h4+
42	CH₃NH₂⁺	methyl amine cation	ch3nh2+
43	LiS	Lithium monosulfide	lis
44	LiS⁺	Lithium sulfide cation	lis+
45	NaS	Sodium sulfide	nas
46	TeO	Tellurium monoxide	teo
47	Te₂	Tellurium diatomic	te2
48	HO₂	Hydroperoxy radical	ho2
49	H₂NO	nitroxide	h2no
50	LiI	Lithium Iodide	lii
51	NaI	Sodium Iodide	nai
52	KI	Potassium Iodide	ki
53	ZnF⁺	Zinc monofluoride cation	znf+
54	AlI	Aluminum monoiodide	ali
55	SbF	Antimony monofluoride	sbf
56	SbCl	Antimony monochloride	sbcl
57	SeF	Selenium monofluoride	sef
58	IO	Iodine monoxide	io
59	IF	Iodine monofluoride	if
60	ICl	Iodine monochloride	icl
61	IBr	Iodine monobromide	ibr
62	I₂	Iodine diatomic	i2
63	I₂⁺	Iodine diatomic cation	i2+
64	HOI	Hypoiodous acid	hoi
65	CH₃I	methyl iodide	ch3i
66	SiH₃I	Silyl Iodide	sih3i
67	Li₃	Lithium trimer	li3
68	Li₃⁺	Lithium trimer cation	li3+
69	C₃H₃	cyclopropenyl radical	cpr
70	C₃H₅	Allyl radical	allyl
71	NaCN	Sodium Cyanide	nacn
72	CuCN	Copper cyanide	cucn
73	HCCN	cyanomethylene	hccn
74	HCNN	diazomethyl radical	hcnn
75	NCNH₃⁺	Cyanamide, protonated	ncnh3+
76	CH₂CHNH	vinylazine	ch2chnh
77	NH₂BHNH₂	diaminoborane	nh2bhnh2
78	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
79	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
80	Li₂S	dilithium sulfide	li2s
81	SiS₂	Silicon disulfide	sis2
82	CSe₂	Carbon diselenide	cse2
83	SCTe	Carbon sulfide Telluride	scte
84	S₃⁺	Sulfur trimer cation	s3+
85	TeO₂	Tellurium Dioxide	teo2
86	CS₂H⁺	Carbon disulfide, protonated	cs2h+
87	HNNO	nitrosoazane	hnno
88	NH₂NO	Nitrosamide	nh2no
89	CH₂BOH	hydroxy(methylene)borane	ch2boh
90	CH₃BO	Borane, methyloxo-	ch3bo
91	CH₂NOH	formaldoxime	ch2noh
92	CH₃NO	nitrosomethane	ch3no
93	CNOH₃	1,2-oxaziridine	cnoh3
94	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
95	CuF₂	Copper difluoride	cuf2
96	ICN	Cyanogen iodide	icn
97	ClCO	carbonyl monochloride	clco
98	INO	Nitrosyl iodide	ino
99	SiF₂⁺	Silicon difluoride cation	sif2+
100	I₃^-	triiodide	i3-
101	HFCO⁺	formyl fluoride cation	hfco+
102	CH₂FI	fluoroiodomethane	ch2fi
103	CH₂ClI	chloroiodomethane	ch2cli
104	CH₂BrI	bromoiodomethane	ch2bri
105	CH₂I₂	Diiodomethane	ch2i2
106	C₂H₃I	Vinyl iodide	c2h3i
107	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
108	C₂H₅I	Ethyl iodide	c2h5i
109	XeF₂	Xenon difluoride	xef2
110	B₄H₁₀	Tetraborane(10)	b4h10
111	CHCCH₂CH₃	1-Butyne	c107006
112	C₄H₈	methylcyclopropane	mcp
113	B(CH₃)₃	trimethylborane	bme3
114	Li₃N	trilithium nitride	li3n
115	C₃H₇N	Azetidine	azet
116	P(CH₃)₃	trimethylphosphine	tmp
117	Li₂O₂	dilithium dioxide	li2o2
118	CO₃	Carbon trioxide	co3
119	TeO₃	Tellurium trioxide	teo3
120	C₂H₂CO	cyclopropenone	c2h2co
121	HCCCHO	2-propynal	hcccho
122	H₂CS₃	thiocarbonic acid	h2cs3
123	H₂SO₃	Sulfurous acid	h2so3
124	NH₂COOH	Carbamic acid	nh2cooh
125	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
126	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
127	CH₃COCH₂	Acetonyl radical	ch3coch2
128	HCONHCH₃	N-methylformamide	nmfa
129	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
130	H₂NCOHNH₂⁺	urea, protonated	ureah+
131	C₃H₆O	2-Propen-1-ol	c107186
132	C₃H₆O	Oxetane	oxetane
133	C₂H₆O₂	1,2-Ethanediol	ethdiol
134	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
135	CH₃OC₂H₅	Ethane, methoxy-	etome
136	Na₂F₂	Sodium Fluoride Dimer	na2f2
137	ClONO	chlorine nitrite	clono
138	AlBr₃	Aluminum Bromide	albr3
139	ClO₃	Chlorine trioxide	clo3
140	BrO₃^-	Bromate anion	bro3-
141	CF₃^-	Trifluoromethyl anion	cf3-
142	CF₃⁺	Trifluoromethyl cation	cf3+
143	SiF₃	Silicon trifluoride radical	sif3
144	SiF₃⁺	Silicon trifluoride cation	sif3+
145	SbF₃	Antimony Trifluoride	sbf3
146	SbCl₃	Antimony Trichloride	sbcl3
147	AsBr₃	Arsenic tribromide	asbr3
148	NI₃	Nitrogen triiodide	ni3
149	PI₃	Phosphorus triiodide	pi3
150	IF₃	iodone trifluoride	if3
151	CHF₂I	difluoroiodomethane	chf2i
152	CHFClI	fluorochloroiodomethane	chfcli
153	CHCl₂I	dichloroiodomethane	chcl2i
154	CHI₃	Iodoform	chi3
155	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
156	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
157	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
158	CH₂CFCH₃	2-fluoropropene	2fpro
159	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
160	C₅H₈	Ethenylcyclopropane	c693867
161	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
162	CH₂N₄	1H-Tetrazole	1htz
163	C₂H₃N₃	1H-1,2,4-Triazole	c288880
164	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
165	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
166	CH₃CH₂CH₂CN	Butanenitrile	c109740
167	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
168	C₃H₃NO	Oxazole	oxazole
169	C₄H₈O	Furan, tetrahydro-	thf
170	C₄H₁₀O⁺	1-Butanol cation	butanol1+
171	CCl₄⁺	Carbon tetrachloride cation	ccl4+
172	CF₃I	trifluoroiodomethane	cf3i
173	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
174	CCl₃I	trichloroiodomethane	ccl3i
175	CFClBrI	fluorochlorobromoiodomethane	cfclbri
176	CF₂I₂	difluorodiiodomethane	cf2i2
177	CCl₂I₂	dichlorodiiodomethane	ccl2i2
178	CBr₃I	tribromoiododmethane	cbr3i
179	CI₄	tetraiodomethane	ci4
180	SiI₄	silicon tetraiodide	sii4
181	CHClCCHCl	1,3-dichloroallene	chclcchcl
182	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
183	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
184	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
185	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
186	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
187	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
188	C₄H₉F	1-fluorobutane	butaf1
189	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
190	XeF₄	Xenon tetrafluoride	xef4
191	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
192	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
193	C₆H₆⁺	Benzene cation	c6h6+
194	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
195	C₆H₁₀	1,5-Hexadiene	c592427
196	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
197	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
198	C₅H₅N	E-2,4-pentadienenitrile	bdcn
199	C₅H₆N⁺	Pyridinium	c5h6n
200	Li₂CO₃	Lithium Carbonate	li2co3
201	C₄H₄O₂	2(5H)-Furanone	furanone
202	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
203	C₅H₈O	Cyclopentanone	c120923
204	C₅H₈O	Methyl cyclopropyl ketone	c765435
205	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
206	C₂FCl₃	fluorotrichloroethene	c2fcl3
207	SbCl₅	Antimony pentachloride	sbcl5
208	IF₅	pentafluoroiodine	if5
209	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
210	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
211	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
212	C₄H₃ClO	Furan, 2-chloro	fur2cl
213	C₄H₃ClO	Furan,3-chloro	fur3cl
214	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
215	C₇H₈	cycloheptatriene	cht
216	C₇H₈	Quadricyclane	qucy
217	C₆H₆O	2,5-Cyclohexadienone	c5664335
218	C₆H₅SH	Benzenethiol	phsh
219	C₅H₈O₂	Acetylacetone	acac
220	C₄H₈O₂S	Sulfolane	sulfolane
221	CH(C₂H₃)₃	trivinyl methane	tvm
222	C₆H₁₂O	hexanal	c6h12o
223	F₂CCCF₂	tetrafluoroallene	pfa
224	SeF₆	Selenium hexafluoride	sef6
225	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
226	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
227	CH₃C₆H₄CH₃	paraxylene	pxylene
228	C₈H₁₆	cyclooctane	cyclooct
229	C₆H₅CN	phenyl cyanide	phcn
230	C₄O₄^--	squarate dianion	c4o4--
231	C₅H₉NO₂	Proline	proline
232	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
233	IF₇	Iodine heptafluoride	if7
234	C₆H₄F₂	metadifluorobenzene	mdfb
235	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
236	C₉H₂₀	Nonane	nonane
237	C₃H₃N₃O₃	cyanuric acid	cyanuric
238	C₁₀H₂₂	Decane	decane
239	Fe(CO)₅	Iron pentacarbonyl	ipc
240	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
241	C₁₂H₈	biphenylene	biph
242	C₁₈H₁₂	Tetracene	tetracene
243	C₆₀	Buckminsterfullerene	c60

count

Species

Name

file name

problem

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ScH₃

Scandium trihydride

sch3

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Vanadium atom

Antimony atom

SbH

Antimony monohydride

sbh

NH₃^-

Ammonia anion

nh3-

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

BeMg

Beryllium Magnesium

bemg

BeB

Beryllium monoboride

beb

B₂⁺

Boron diatomic cation

b2+

BAl

Boron Aluminum

bal

Ga₂

Gallium diatomic

ga2

Ga₂H₆

digallane

ga2h6

BeC

Beryllium Carbide

bec

AlC

Aluminum carbide

alc

ZnCH₂

Zinc methylene

znch2

BeN⁺

Beryllium mononitride cation

ben+

AlP

Aluminum monophosphide

alp

SbN

Antimony nitride

sbn

N₂H₂

(Z)-Diazene

n2h2z

N₂H₄⁺

hydrazine cation

n2h4+

CH₃NH₂⁺

methyl amine cation

ch3nh2+

LiS

Lithium monosulfide

lis

LiS⁺

Lithium sulfide cation

lis+

NaS

Sodium sulfide

nas

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

HO₂

Hydroperoxy radical

ho2

H₂NO

nitroxide

h2no

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

SeF

Selenium monofluoride

sef

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

Li₃

Lithium trimer

li3

Li₃⁺

Lithium trimer cation

li3+

C₃H₃

cyclopropenyl radical

cpr

C₃H₅

Allyl radical

allyl

NaCN

Sodium Cyanide

nacn

CuCN

Copper cyanide

cucn

HCCN

cyanomethylene

hccn

HCNN

diazomethyl radical

hcnn

NCNH₃⁺

Cyanamide, protonated

ncnh3+

CH₂CHNH

vinylazine

ch2chnh

NH₂BHNH₂

diaminoborane

nh2bhnh2

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

Li₂S

dilithium sulfide

li2s

SiS₂

Silicon disulfide

sis2

CSe₂

Carbon diselenide

cse2

SCTe

Carbon sulfide Telluride

scte

S₃⁺

Sulfur trimer cation

s3+

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

NH₂NO

Nitrosamide

nh2no

CH₂BOH

hydroxy(methylene)borane

ch2boh

CH₃BO

Borane, methyloxo-

ch3bo

CH₂NOH

formaldoxime

ch2noh

CH₃NO

nitrosomethane

ch3no

CNOH₃

1,2-oxaziridine

cnoh3

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CuF₂

Copper difluoride

cuf2

ICN

Cyanogen iodide

icn

ClCO

carbonyl monochloride

clco

INO

Nitrosyl iodide

ino

SiF₂⁺

Silicon difluoride cation

sif2+

100

I₃^-

triiodide

i3-

101

HFCO⁺

formyl fluoride cation

hfco+

102

CH₂FI

fluoroiodomethane

ch2fi

103

CH₂ClI

chloroiodomethane

ch2cli

104

CH₂BrI

bromoiodomethane

ch2bri

105

CH₂I₂

Diiodomethane

ch2i2

106

C₂H₃I

Vinyl iodide

c2h3i

107

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

108

C₂H₅I

Ethyl iodide

c2h5i

109

XeF₂

Xenon difluoride

xef2

110

B₄H₁₀

Tetraborane(10)

b4h10

111

CHCCH₂CH₃

1-Butyne

c107006

112

C₄H₈

methylcyclopropane

mcp

113

B(CH₃)₃

trimethylborane

bme3

114

Li₃N

trilithium nitride

li3n

115

C₃H₇N

Azetidine

azet

116

P(CH₃)₃

trimethylphosphine

tmp

117

Li₂O₂

dilithium dioxide

li2o2

118

CO₃

Carbon trioxide

co3

119

TeO₃

Tellurium trioxide

teo3

120

C₂H₂CO

cyclopropenone

c2h2co

121

HCCCHO

2-propynal

hcccho

122

H₂CS₃

thiocarbonic acid

h2cs3

123

H₂SO₃

Sulfurous acid

h2so3

124

NH₂COOH

Carbamic acid

nh2cooh

125

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

126

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

127

CH₃COCH₂

Acetonyl radical

ch3coch2

128

HCONHCH₃

N-methylformamide

nmfa

129

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

130

H₂NCOHNH₂⁺

urea, protonated

ureah+

131

C₃H₆O

2-Propen-1-ol

c107186

132

C₃H₆O

Oxetane

oxetane

133

C₂H₆O₂

1,2-Ethanediol

ethdiol

134

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

135

CH₃OC₂H₅

Ethane, methoxy-

etome

136

Na₂F₂

Sodium Fluoride Dimer

na2f2

137

ClONO

chlorine nitrite

clono

138

AlBr₃

Aluminum Bromide

albr3

139

ClO₃

Chlorine trioxide

clo3

140

BrO₃^-

Bromate anion

bro3-

141

CF₃^-

Trifluoromethyl anion

cf3-

142

CF₃⁺

Trifluoromethyl cation

cf3+

143

SiF₃

Silicon trifluoride radical

sif3

144

SiF₃⁺

Silicon trifluoride cation

sif3+

145

SbF₃

Antimony Trifluoride

sbf3

146

SbCl₃

Antimony Trichloride

sbcl3

147

AsBr₃

Arsenic tribromide

asbr3

148

NI₃

Nitrogen triiodide

ni3

149

PI₃

Phosphorus triiodide

pi3

150

IF₃

iodone trifluoride

if3

151

CHF₂I

difluoroiodomethane

chf2i

152

CHFClI

fluorochloroiodomethane

chfcli

153

CHCl₂I

dichloroiodomethane

chcl2i

154

CHI₃

Iodoform

chi3

155

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

156

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

157

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

158

CH₂CFCH₃

2-fluoropropene

2fpro

159

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

160

C₅H₈

Ethenylcyclopropane

c693867

161

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

162

CH₂N₄

1H-Tetrazole

1htz

163

C₂H₃N₃

1H-1,2,4-Triazole

c288880

164

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

165

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

166

CH₃CH₂CH₂CN

Butanenitrile

c109740

167

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

168

C₃H₃NO

Oxazole

oxazole

169

C₄H₈O

Furan, tetrahydro-

thf

170

C₄H₁₀O⁺

1-Butanol cation

butanol1+

171

CCl₄⁺

Carbon tetrachloride cation

ccl4+

172

CF₃I

trifluoroiodomethane

cf3i

173

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

174

CCl₃I

trichloroiodomethane

ccl3i

175

CFClBrI

fluorochlorobromoiodomethane

cfclbri

176

CF₂I₂

difluorodiiodomethane

cf2i2

177

CCl₂I₂

dichlorodiiodomethane

ccl2i2

178

CBr₃I

tribromoiododmethane

cbr3i

179

CI₄

tetraiodomethane

ci4

180

SiI₄

silicon tetraiodide

sii4

181

CHClCCHCl

1,3-dichloroallene

chclcchcl

182

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

183

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

184

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

185

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

186

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

187

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

188

C₄H₉F

1-fluorobutane

butaf1

189

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

190

XeF₄

Xenon tetrafluoride

xef4

191

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

192

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

193

C₆H₆⁺

Benzene cation

c6h6+

194

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

195

C₆H₁₀

1,5-Hexadiene

c592427

196

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

197

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

198

C₅H₅N

E-2,4-pentadienenitrile

bdcn

199

C₅H₆N⁺

Pyridinium

c5h6n

200

Li₂CO₃

Lithium Carbonate

li2co3

201

C₄H₄O₂

2(5H)-Furanone

furanone

202

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

203

C₅H₈O

Cyclopentanone

c120923

204

C₅H₈O

Methyl cyclopropyl ketone

c765435

205

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

206

C₂FCl₃

fluorotrichloroethene

c2fcl3

207

SbCl₅

Antimony pentachloride

sbcl5

208

IF₅

pentafluoroiodine

if5

209

CHFClCHClF

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

chfclchclf

210

CHFClCHFCl

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

chfclchfcl

211

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

212

C₄H₃ClO

Furan, 2-chloro

fur2cl

213

C₄H₃ClO

Furan,3-chloro

fur3cl

214

C₄H₈Cl₂

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

c2211678

215

C₇H₈

cycloheptatriene

cht

216

C₇H₈

Quadricyclane

qucy

217

C₆H₆O

2,5-Cyclohexadienone

c5664335

218

C₆H₅SH

Benzenethiol

phsh

219

C₅H₈O₂

Acetylacetone

acac

220

C₄H₈O₂S

Sulfolane

sulfolane

221

CH(C₂H₃)₃

trivinyl methane

tvm

222

C₆H₁₂O

hexanal

c6h12o

223

F₂CCCF₂

tetrafluoroallene

pfa

224

SeF₆

Selenium hexafluoride

sef6

225

CHCl₂CClF₂

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

chcl2cclf2

226

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

227

CH₃C₆H₄CH₃

paraxylene

pxylene

228

C₈H₁₆

cyclooctane

cyclooct

229

C₆H₅CN

phenyl cyanide

phcn

230

C₄O₄^--

squarate dianion

c4o4--

231

C₅H₉NO₂

Proline

proline

232

CF₃CCl₃

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

cf3ccl3

233

IF₇

Iodine heptafluoride

if7

234

C₆H₄F₂

metadifluorobenzene

mdfb

235

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

236

C₉H₂₀

Nonane

nonane

237

C₃H₃N₃O₃

cyanuric acid

cyanuric

238

C₁₀H₂₂

Decane

decane

239

Fe(CO)₅

Iron pentacarbonyl

ipc

240

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

241

C₁₂H₈

biphenylene

biph

242

C₁₈H₁₂

Tetracene

tetracene

243

C₆₀

Buckminsterfullerene

c60

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