CCCBDB List of Species with completed calculations

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List of which calculations are completed at TPSSh /cc-pVTZ

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH	Helium hydride	²Σ	C_∞v
16	HeH⁺	Helium hydride cation	¹Σ	C_∞v
17	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
18	Li	Lithium atom	²S	K_h
19	Li^-	Lithium atom anion	¹S	K_h
20	Li⁺	Lithium atom cation	¹S	K_h
21	Na	Sodium atom	²S	K_h
22	Na^-	Sodium atom anion	¹S	K_h
23	Na⁺	Sodium atom cation	¹S	K_h
24	Cu	Copper atom	²S	K_h
25	Cu^-	Copper atom anion	¹S	K_h
26	Cu⁺	Copper atom cation	¹S	K_h
27	LiH	Lithium Hydride	¹Σ	C_∞v
28	LiH^-	lithium hydride anion	²Σ	C_∞v
29	LiH⁺	lithium hydride cation	²Σ	C_∞v
30	NaH	sodium hydride	¹Σ	C_∞v
31	NaH^-	sodium hydride anion	²Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	CuH	Copper monohydride	¹Σ	C_∞v
34	Be	Beryllium atom	¹S	K_h
35	Be^-	Beryllium atom anion	²P	K_h
36	Be⁺	Beryllium atom cation	²S	K_h
37	Mg	Magnesium atom	¹S	K_h
38	Mg^-	Magnesium atom anion	²P	K_h
39	Mg⁺	Magnesium atom cation	²S	K_h
40	Ca	Calcium atom	¹S	K_h
41	Ca^-	Calcium atom anion	²D	K_h
42	Ca⁺	Calcium atom cation	²S	K_h
43	Zn	Zinc atom	¹S	K_h
44	Zn^-	Zinc atom anion	²P	K_h
45	Zn⁺	Zinc atom cation	²S	K_h
46	BeH	beryllium monohydride	²Σ	C_∞v
47	BeH^-	berylium monohydride anion	¹Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH	Zinc monohydride	²Σ	C_∞v
56	ZnH⁺	Zinc, protonated
57	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
58	BeH₂⁺	Beryllium dihydride cation
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al^-	Aluminum atom anion	¹D	K_h
69	Al⁺	Aluminum atom cation	¹S	K_h
70	Sc	Scandium atom	²D	K_h
71	Sc⁺	Scandium cation	³D	K_h
72	Ga	Gallium atom	²P
73	Ga^-	Gallium atom anion	³P	O_h
74	Ga⁺	Gallium atom cation	¹S
75	BH	Boron monohydride	¹Σ	C_∞v
76	BH	Boron monohydride	³Π	C_∞v
77	BH^-	boron monohydride anion	²Π	C_∞v
78	BH^-	boron monohydride anion	⁴Σ	C_∞v
79	BH⁺	boron monohydride cation	²Σ	C_∞v
80	AlH	aluminum monohydride	¹Σ	C_∞v
81	AlH^-	aluminum monohydride anion	²Π	C_∞v
82	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
83	ScH	Scandium monohydride	¹Σ	C_∞v
84	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
85	GaH	Gallium monohydride	¹Σ	C_∞v
86	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
87	BH₂	boron dihydride	²A₁	C_2v
88	BH₂^-	boron dihydride anion	¹A₁	C_2v
89	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
90	AlH₂	aluminum dihydride	²A₁	C_2v
91	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
92	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
93	BH₃	boron trihydride	¹A₁^'	D_3h
94	BH₃^-	boron trihydride anion	²A₂^"	D_3h
95	BH₃^-	boron trihydride anion	²A₁	C_3v
96	BH₃⁺	boron trihydride cation	²E^'	D_3h
97	BH₃⁺	boron trihydride cation	²B₂	C_2v
98	BH₃⁺	boron trihydride cation		C_2v
99	AlH₃	aluminum trihydride	¹A₁^'	D_3h
100	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
101	AlH₃^-	aluminum trihydride anion		C_3v
102	AlH₃⁺	aluminum trihydride cation	²E	D_3h
103	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
104	ScH₃	Scandium trihydride	¹A₁^'	D_3h
105	ScH₃	Scandium trihydride	¹A₁	C_3v
106	GaH₃	Gallium trihydride	¹A₁^'	D_3h
107	BH₄	borohydride	²B₂	C_2v
108	BH₄^-	borohydride anion	¹A₁	T_d
109	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
110	C	Carbon atom	³P₀	K_h
111	C	Carbon atom	³P₁	K_h
112	C^-	Carbon atom anion	⁴S	K_h
113	C^-	Carbon atom anion	²D	K_h
114	C⁺	Carbon atom cation	²P	K_h
115	Si	Silicon atom	³P	K_h
116	Si^-	Silicon atom anion	⁴S	K_h
117	Si⁺	Silicon atom cation	²P	K_h
118	Ti	Titanium atom	³F	K_h
119	Ge	Germanium atom	³P	K_h
120	Ge^-	Germanium anion	⁴S	K_h
121	Ge⁺	Germanium cation	²P	K_h
122	CH	Methylidyne	²Π_1/2	C_∞v
123	CH	Methylidyne	⁴Σ^-	C_∞v
124	CH^-	methylidyne anion	³Σ	C_∞v
125	CH⁺	Methylidyne cation	¹Σ	C_∞v
126	SiH	Silylidyne	²Π	C_∞v
127	SiH^-	silicon monohydride anion	³Σ	C_∞v
128	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
129	GeH	germylidene	²Π	C_∞v
130	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
131	CH₂	Methylene	³B₁	C_2v
132	CH₂	Methylene	³Σ_G	D_∞h
133	CH₂	Methylene	¹A₁	C_2v
134	CH₂^-	methylene anion	²B₁	C_2v
135	CH₂⁺	methylene cation	²A₁	C_2v
136	CH₂⁺	methylene cation	²Π	D_∞h
137	SiH₂	silicon dihydride	¹A₁	C_2v
138	SiH₂	silicon dihydride	³B₁	C_2v
139	SiH₂^-	silicon dihydride anion	²B₁	C_2v
140	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
141	GeH₂	germylene	¹A₁	C_2v
142	GeH₂^-	germylene anion	²B₁	C_2v
143	CH₃	Methyl radical	²A₁	D_3h
144	CH₃^-	methyl anion	¹A₁	C_3v
145	CH₃⁺	methyl cation	¹A₁^'	D_3h
146	SiH₃	Silyl radical	²A₁	C_3v
147	SiH₃^-	Silyl anion	¹A₁	C_3v
148	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
149	GeH₃	Germyl radical	²A₁	C_3v
150	GeH₃⁺	germyl cation	¹A₁^'	D_3h
151	CD₄	methane-d4	¹A₁	T_d
152	CH₂D₂	methane-d2	¹A₁	C_2v
153	CH₃D	methane-d	¹A₁	C_3v
154	CH₄	Methane	¹A₁	T_d
155	CH₄^-	Methane anion	²A₁	T_d
156	CH₄⁺	Methane cation	²B₁	C_2v
157	CH₄⁺	Methane cation	²T₂	T_d
158	CHD₃	methane-d3	¹A₁	C_3v
159	SiH₂D₂	silane-d2
160	SiH₄	Silane	¹A₁	T_d
161	SiH₄⁺	Silane cation	²B₁	C_2v
162	GeH₄	Germane	¹A₁	T_d
163	SiH₅⁺	Silane, protonated
164	N	Nitrogen atom	⁴S	K_h
165	N^-	Nitrogen atom anion	³S	K_h
166	N⁺	Nitrogen atom cation	³P	K_h
167	P	Phosphorus atom	⁴S	K_h
168	P^-	Phosphorus atom anion	³P	K_h
169	P⁺	Phosphorus atom cation	³P	K_h
170	V	Vanadium atom	⁴F	K_h
171	V⁺	Vanadium atom cation	⁵D	K_h
172	As	Arsenic atomic	⁴S	K_h
173	As^-	Arsenic anion	³P	K_h
174	As⁺	Arsenic cation	³P	K_h
175	NH	Imidogen	³Σ^-	C_∞v
176	NH	Imidogen	¹Σ⁺	C_∞v
177	NH^-	Imidogen anion	²Π	C_∞v
178	NH⁺	imidogen cation	²Π	C_∞v
179	PH	phosphorus monohydride	³Σ^-	C_∞v
180	PH	phosphorus monohydride	¹Δ	C_∞v
181	PH^-	phosphorus monohydride anion	²Π	C_∞v
182	PH⁺	phosphorus monohydride cation	²Π	C_∞v
183	AsH	Arsenic monohydride	³Σ	C_∞v
184	AsH	Arsenic monohydride	¹Σ	C_∞v
185	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
186	ND₂	Amidogen-d2	²B₁	C_2v
187	NH₂	Amino radical	²B₁	C_2v
188	NH₂^-	amino anion	¹A₁	C_2v
189	NH₂⁺	Amino cation	³B₁	C_2v
190	NH₂⁺	Amino cation	¹A₁	C_2v
191	PH₂	Phosphino radical	²B₁	C_2v
192	PH₂^-	Phosphino anion	¹A₁	C_2v
193	PH₂⁺	Phosphino cation	¹A₁	C_2v
194	AsH₂	Arsenic dihydride	²A₁	C_2v
195	ND₃	Ammonia-d3	¹A₁	C_3v
196	NH₃	Ammonia	¹A₁	C_3v
197	NH₃^-	Ammonia anion	²A₁	C_3v
198	NH₃⁺	ammonia cation	²A₂^"	D_3h
199	PH₃	Phosphine	¹A₁	C_3v
200	PH₃⁺	Phosphine cation	²A₁	C_3v
201	AsH₃	Arsine	¹A₁	C_3v
202	AsH₃⁺	Arsine cation	²A₁	C_3v
203	AsH₄⁺	Arsonium
204	NH₄	Ammonium radical
205	NH₄⁺	ammonium cation	¹A₁	T_d
206	PH₄	Phosphoranyl radical
207	PH₄⁺	phosphonium cation
208	O	Oxygen atom	³S	K_h
209	O^-	Oxygen atom anion	²P	K_h
210	O⁺	Oxygen atom cation	⁴S	K_h
211	S	Sulfur atom	³P	K_h
212	S	Sulfur atom
213	S^-	Sulfur atom anion	²P	K_h
214	Se	Selenium atom	³P	K_h
215	Se^-	Selenium atom anion	²P	K_h
216	Se⁺	Selenium atom cation	⁴S	K_h
217	DO	Hydroxyl-d	²Π	C_∞v
218	OH	Hydroxyl radical	²Π	C_∞v
219	OH^-	hydroxide anion	¹Σ	C_∞v
220	OH⁺	hydoxyl cation	³Σ	C_∞v
221	OH⁺	hydoxyl cation	³Π	C_∞v
222	OH⁺	hydoxyl cation	¹Σ	C_∞v
223	DS	Mercapto-d	²Π	C_∞v
224	HS	Mercapto radical	²Π	C_∞v
225	HS^-	mercapto anion	¹Σ	C_∞v
226	HS⁺	sulfur monohydride cation	³Σ	C_∞v
227	CrH	Chromium hydride	⁶Σ	C_∞v
228	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
229	HSe	Selenium monohydride	²Π	C_∞v
230	HSe^-	selenium monohydride anion	¹Σ	C_∞v
231	HSe⁺	selenium monohydride cation	³Σ	C_∞v
232	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
233	D₂O	Deuterium oxide	¹A₁	C_2v
234	H₂O	Water	¹A₁	C_2v
235	H₂O^-	water anion	²A₁	C_2v
236	H₂O^-	water anion	²A^'	C_s
237	H₂O⁺	water cation	²B₁	C_2v
238	HDO	Water-d1	¹A₁	C_2v
239	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
240	H₂S	Hydrogen sulfide	¹A₁	C_2v
241	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
242	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
243	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
244	H₂Se	Hydrogen selenide	¹A₁	C_2v
245	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
246	H₃O⁺	hydronium cation	¹A₁	C_3v
247	H₃S⁺	Sulfonium cation	¹A₁	C_3v
248	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
249	F	Fluorine atom	²P	K_h
250	F^-	Fluorine atom anion	¹S	K_h
251	F⁺	Fluorine atom cation	³S	K_h
252	F⁺	Fluorine atom cation	¹D	K_h
253	Cl	Chlorine atom	²P	K_h
254	Cl^-	Chlorine atom anion	¹S	K_h
255	Cl⁺	Chlorine atom cation	³P	K_h
256	Cl⁺	Chlorine atom cation	¹D	K_h
257	Br	Bromine atom	²P	K_h
258	Br^-	Bromine atom anion	¹S	K_h
259	Br⁺	Bromine atom cation	³P	K_h
260	DF	Hydrofluoric acid-d	¹Σ	C_∞v
261	HF	Hydrogen fluoride	¹Σ	C_∞v
262	HF^-	hydrogen fluoride anion	²Σ	C_∞v
263	HF⁺	hydrogen fluoride cation	²Π	C_∞v
264	DCl	Hydrochloric acid-d	¹Σ	C_∞v
265	HCl	Hydrogen chloride	¹Σ	C_∞v
266	HCl^-	hydrogen chloride anion	²Σ	C_∞v
267	HCl⁺	hydrogen chloride cation	²Π	C_∞v
268	HBr	hydrogen bromide	¹Σ	C_∞v
269	HBr^-	hydrogen bromide anion	²Σ	C_∞v
270	HBr⁺	hydrogen bromide cation	²Π	C_∞v
271	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
272	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
273	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
274	Ne	Neon atom	¹S	K_h
275	Ne	Neon atom
276	Ne^-	Neon atom anion	²S	K_h
277	Ne⁺	Neon atom cation	²P	K_h
278	Ar	Argon atom	¹S	K_h
279	Ar^-	Argon atom anion	²S	K_h
280	Ar⁺	Argon atom cation	²P	K_h
281	Kr	Krypton atom	¹S	K_h
282	Kr⁺	Krypton cation	²P	K_h
283	HeLi⁺	Helium Lithium cation
284	NeH	neon hydrogen	²Σ	C_∞v
285	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
286	ArH⁺	Argon hydride cation	¹Σ	C_∞v
287	KrH⁺	Protonated Krypton	¹Σ	C_∞v
288	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
289	Li₂	Lithium diatomic	¹Σ_g	D_∞v
290	Li₂	Lithium diatomic	³Σ_u	D_∞v
291	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
292	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
293	NaLi	lithium sodium	¹Σ	C_∞v
294	NaLi^-	lithium sodium anion	²Σ	C_∞v
295	NaLi⁺	lithium sodium cation	²Σ	C_∞v
296	Na₂	Sodium diatomic	¹Σ_g	D_∞h
297	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
298	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
299	Cu₂	Copper diatomic	¹Σ_g	D_∞h
300	LiBe	Lithium Beryllium	²Σ	C_∞v
301	LiMg	Lithium magnesium	²Σ	C_∞v
302	NaBe	Sodium Beryllium	²Σ	C_∞v
303	NaMg	Sodium Magnesium	²Σ	C_∞v
304	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
305	Be₂	Beryllium diatomic	³Π_g	D_∞h
306	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
307	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
308	BeMg	Beryllium Magnesium	¹Σ	C_∞v
309	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
310	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
311	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
312	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
313	LiB	Lithium boride	³Π	C_∞v
314	LiAl	Lithium Aluminum
315	NaAl	Sodium aluminum	¹Σ	C_∞v
316	BeB	Beryllium monoboride	²Π	C_∞v
317	B₂	Boron diatomic	³Σ_g	D_∞h
318	B₂	Boron diatomic	¹Σ_g	D_∞h
319	B₂	Boron diatomic	⁵Σ_u	D_∞h
320	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
321	B₂⁺	Boron diatomic cation	²Π	D_∞h
322	BAl	Boron Aluminum	³Σ	C_∞v
323	Al₂	Aluminum diatomic	³Σ_g	D_∞h
324	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
325	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
326	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
327	BGa	Boron Gallium	³Σ	C_∞v
328	AlGa	Aluminum Gallium	³Σ	C_∞v
329	AlGa	Aluminum Gallium	¹Σ	C_∞v
330	Ga₂	Gallium diatomic	³P_iu
331	HBBH	Diborane(2)	³Σ_G	D_∞h
332	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
333	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
334	B₂H₆	Diborane	¹A_g	D_2h
335	B₂H₆⁺	Diborane cation
336	Ga₂H₆	digallane	¹A_G	D_2h
337	BeC	Beryllium Carbide	³Σ^-	C_∞v
338	BeC	Beryllium Carbide
339	CaC	Calcium monocarbide
340	BC	boron monocarbide	⁴Σ^-	C_∞v
341	BC	boron monocarbide	²Π	C_∞v
342	BC^-	boron monocarbide anion	³Π_u	C_∞v
343	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
344	BC⁺	boron monocarbide cation	³Σ	C_∞v
345	BC⁺	boron monocarbide cation	¹Σ	C_∞v
346	AlC	Aluminum carbide	⁴Σ	C_∞v
347	BSi	Boron silicide	⁴Σ	C_∞v
348	BSi	Boron silicide	²Σ	C_∞v
349	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
350	C₂	Carbon diatomic	³Π_u	D_∞h
351	C₂	Carbon diatomic	³Σ_g^-
352	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
353	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
354	C₂⁺	carbon diatomic cation	²Π	D_∞h
355	SiC	silicon monocarbide	³Σ	C_∞v
356	SiC	silicon monocarbide	¹Σ	C_∞v
357	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
358	SiC⁺	silicon monocarbide cation	²Π	C_∞v
359	Si₂	Silicon diatomic	³Σ_g	D_∞h
360	Si₂	Silicon diatomic	¹Σ_g	D_∞h
361	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
362	Si₂⁺	silcon diatomic cation	²Π	D_∞h
363	GeC	Germanium monocarbide	¹Σ	C_∞v
364	GeC	Germanium monocarbide
365	SiGe	Silicon Germanium
366	Ge₂	Germanium diatomic	³Σ_g	D_∞h
367	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
368	C₂H	Ethynyl radical	²Σ	C_∞v
369	C₂H^-	Ethynyl anion	¹Σ	C_∞v
370	C₂H⁺	Ethynyl cation	³Π	C_∞v
371	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
372	ZnCH₂	Zinc methylene	³B₁	C_2v
373	ZnCH₂	Zinc methylene	¹A₁	C_2v
374	ZnCH₂	Zinc methylene	¹A^'	C_s
375	C₂H₂	Acetylene	¹Σ_g	D_∞h
376	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
377	C₂H₂⁺	acetylene cation
378	CCH₂	vinylidene	¹A₁	C_2v
379	CCH₂	vinylidene	³B₂	C_2v
380	H₂CC^-	vinylidene anion
381	HCCH^-	acetylene anion
382	HCCH^-	acetylene anion
383	Si₂H₂	disilyne
384	Si₂H₂	disilyne
385	Si₂H₂	disilyne
386	Si₂H₂	disilyne
387	CH₃Li	methyl lithium	¹A₁	C_3v
388	CuCH₃	monomethyl copper	¹A₁	C_3v
389	ZnCH₃	Zinc monomethyl	²A₁	C_3v
390	CH₂BH	methyleneborane	¹A₁	C_2v
391	C₂H₃	vinyl	²A^'	C_s
392	C₂H₃^-	vinyl anion	¹A^'	C_s
393	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
394	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
395	C₂H₄	Ethylene	¹A_g	D_2h
396	C₂H₄^-	Ethylene anion	²B_2g	D_2h
397	C₂H₄^-	Ethylene anion	²A_g	C_2h
398	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
399	C₂H₄⁺	Ethylene cation	²B₃	D₂
400	CH₃CH	methylmethylene	³A^"	C_s
401	CH₂SiH₂	silaethylene	¹A₁	C_2v
402	Si₂H₄	Disilene
403	Si₂H₄	Disilene
404	Si₂H₄	Disilene
405	CH₃BH₂	methylborane	¹A^'	C_s
406	C₂H₅	Ethyl radical	²A^'	C_s
407	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
408	C₂H₅⁺	Ethyl cation	¹A^'	C_s
409	C₂H₆	Ethane	¹A_1g	D_3d
410	C₂H₆	Ethane	¹A₁^'	D_3h
411	C₂H₆⁺	ethane cation	²B_g	C_2h
412	C₂H₆⁺	ethane cation	²A_g	C_i
413	CH₃SiH₃	methyl silane	¹A₁	C₃
414	Si₂H₆	disilane	¹E_u	D_3d
415	GeH₃CH₃	methyl germane	¹A₁	C_3v
416	C₂H₇⁺	Ethane, protonated	¹A	C₂
417	LiN	Lithium Nitride	³Σ	C_∞v
418	LiN	Lithium Nitride	¹Σ	C_∞v
419	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
420	LiP	Lithium monophosphide
421	LiP	Lithium monophosphide
422	BeN	Beryllium mononitride	⁴Σ	C_∞v
423	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
424	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
425	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
426	MgN	Magnesium Nitride
427	MgN	Magnesium Nitride
428	BN^-	boron nitride anion	²Σ	C_∞v
429	AlN^-	aluminum mononitride anion	²Σ	C_∞v
430	AlN⁺	aluminum mononitride cation	²Π	C_∞v
431	BP	Boron monophosphide	³Π	C_∞v
432	BP	Boron monophosphide	¹Σ	C_∞v
433	AlP	Aluminum monophosphide	³Σ	C_∞v
434	AlP	Aluminum monophosphide	³Π	C_∞v
435	AlP	Aluminum monophosphide	¹Σ	C_∞v
436	GaP	Gallium monophosphide	³Σ	C_∞v
437	GaP	Gallium monophosphide	¹Σ	C_∞v
438	GaAs	Gallium arsenide	³Π
439	GaAs	Gallium arsenide	¹Σ
440	BN	boron nitride	³Π	C_∞v
441	BN	boron nitride	¹Σ	C_∞v
442	BN⁺	boron nitride cation	²Π	C_∞v
443	AlN	Aluminum nitride	³Π_i	C_∞v
444	AlN	Aluminum nitride	¹Σ	C_∞v
445	CN	Cyano radical	²Σ	C_∞v
446	CN^-	cyanide anion	¹Σ	C_∞v
447	CN⁺	Cyano cation	¹Σ	C_∞v
448	CP	Carbon monophosphide	²Σ	C_∞v
449	CP^-	carbon monophosphide anion	¹Σ	C_∞v
450	CP⁺	carbon monophosphide cation	³Σ	C_∞v
451	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
452	SiN	Silicon nitride	²Σ	C_∞v
453	SiN^-	silicon mononitride anion	¹Σ	C_∞v
454	SiN⁺	silicon mononitride cation	³Π	C_∞v
455	SiP	Silicon monophosphide	²Π	C_∞v
456	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
457	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
458	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
459	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
460	N₂	Nitrogen diatomic
461	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
462	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
463	PN	Phosphorus mononitride	¹Σ	C_∞v
464	PN^-	phosphorus nitride anion	²Π	C_∞v
465	PN⁺	phosphorus nitride cation	²Π	C_∞v
466	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
467	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
468	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
469	AsN	Arsenic mononitride	¹Σ	C_∞v
470	As₂	Arsenic diatomic	¹Σ_g	D_∞h
471	HNB	hydrogen nitrogen boron	²Σ	C_∞v
472	HNC	hydrogen isocyanide	¹Σ	C_∞v
473	HCN	Hydrogen cyanide	¹Σ	C_∞v
474	HCN^-	Hydrogen cyanide anion	²A^'	C_s
475	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
476	HNC⁺	hydrogen isocyanide cation
477	HCP	Phosphaethyne	¹Σ	C_∞v
478	HCP⁺	Phosphaethyne cation
479	NNH	Dinitrogen monohydride	²A^'	C_s
480	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
481	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
482	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
483	LiNH₂	lithium amide
484	HBNH	Boranimine	¹Σ	C_∞v
485	CNH₂	Aminomethylidyne radical	²B₂	C_2v
486	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
487	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
488	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
489	HCNH	methyleneazane	²A^'	CS cis
490	HCNH	methyleneazane	²A^'	CS trans
491	H₂NN	Isodiazene
492	N₂H₂	(E)-diazene	¹A_g	C_2h
493	N₂H₂	(Z)-Diazene	¹A₁	C_2v
494	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
495	CH₂NH	Methanimine	¹A^'	C_s
496	CH₂NH⁺	Methanimine cation
497	CHNH₂	aminomethylene
498	CHNH₂⁺	Aminocarbene cation
499	CH₂PH	Phosphaethene	¹A^'	C_s
500	BH₂NH₂	Boranamine

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH

Helium hydride

²Σ

C_∞v

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

Zn^-

Zinc atom anion

²P

K_h

Zn⁺

Zinc atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

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 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

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃^-

boron trihydride anion

²A₁

C_3v

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

100

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

101

AlH₃^-

aluminum trihydride anion

C_3v

102

AlH₃⁺

aluminum trihydride cation

²E

D_3h

103

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

104

ScH₃

Scandium trihydride

¹A₁^'

D_3h

105

ScH₃

Scandium trihydride

¹A₁

C_3v

106

GaH₃

Gallium trihydride

¹A₁^'

D_3h

107

BH₄

borohydride

²B₂

C_2v

108

BH₄^-

borohydride anion

¹A₁

T_d

109

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

110

Carbon atom

³P₀

K_h

111

Carbon atom

³P₁

K_h

112

C^-

Carbon atom anion

⁴S

K_h

113

C^-

Carbon atom anion

²D

K_h

114

C⁺

Carbon atom cation

²P

K_h

115

Silicon atom

³P

K_h

116

Si^-

Silicon atom anion

⁴S

K_h

117

Si⁺

Silicon atom cation

²P

K_h

118

Titanium atom

³F

K_h

119

Germanium atom

³P

K_h

120

Ge^-

Germanium anion

⁴S

K_h

121

Ge⁺

Germanium cation

²P

K_h

122

Methylidyne

²Π_1/2

C_∞v

123

Methylidyne

⁴Σ^-

C_∞v

124

CH^-

methylidyne anion

³Σ

C_∞v

125

CH⁺

Methylidyne cation

¹Σ

C_∞v

126

SiH

Silylidyne

²Π

C_∞v

127

SiH^-

silicon monohydride anion

³Σ

C_∞v

128

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

129

GeH

germylidene

²Π

C_∞v

130

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

131

CH₂

Methylene

³B₁

C_2v

132

CH₂

Methylene

³Σ_G

D_∞h

133

CH₂

Methylene

¹A₁

C_2v

134

CH₂^-

methylene anion

²B₁

C_2v

135

CH₂⁺

methylene cation

²A₁

C_2v

136

CH₂⁺

methylene cation

²Π

D_∞h

137

SiH₂

silicon dihydride

¹A₁

C_2v

138

SiH₂

silicon dihydride

³B₁

C_2v

139

SiH₂^-

silicon dihydride anion

²B₁

C_2v

140

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

141

GeH₂

germylene

¹A₁

C_2v

142

GeH₂^-

germylene anion

²B₁

C_2v

143

CH₃

Methyl radical

²A₁

D_3h

144

CH₃^-

methyl anion

¹A₁

C_3v

145

CH₃⁺

methyl cation

¹A₁^'

D_3h

146

SiH₃

Silyl radical

²A₁

C_3v

147

SiH₃^-

Silyl anion

¹A₁

C_3v

148

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

149

GeH₃

Germyl radical

²A₁

C_3v

150

GeH₃⁺

germyl cation

¹A₁^'

D_3h

151

CD₄

methane-d4

¹A₁

T_d

152

CH₂D₂

methane-d2

¹A₁

C_2v

153

CH₃D

methane-d

¹A₁

C_3v

154

CH₄

Methane

¹A₁

T_d

155

CH₄^-

Methane anion

²A₁

T_d

156

CH₄⁺

Methane cation

²B₁

C_2v

157

CH₄⁺

Methane cation

²T₂

T_d

158

CHD₃

methane-d3

¹A₁

C_3v

159

SiH₂D₂

silane-d2

160

SiH₄

Silane

¹A₁

T_d

161

SiH₄⁺

Silane cation

²B₁

C_2v

162

GeH₄

Germane

¹A₁

T_d

163

SiH₅⁺

Silane, protonated

164

Nitrogen atom

⁴S

K_h

165

N^-

Nitrogen atom anion

³S

K_h

166

N⁺

Nitrogen atom cation

³P

K_h

167

Phosphorus atom

⁴S

K_h

168

P^-

Phosphorus atom anion

³P

K_h

169

P⁺

Phosphorus atom cation

³P

K_h

170

Vanadium atom

⁴F

K_h

171

V⁺

Vanadium atom cation

⁵D

K_h

172

Arsenic atomic

⁴S

K_h

173

As^-

Arsenic anion

³P

K_h

174

As⁺

Arsenic cation

³P

K_h

175

Imidogen

³Σ^-

C_∞v

176

Imidogen

¹Σ⁺

C_∞v

177

NH^-

Imidogen anion

²Π

C_∞v

178

NH⁺

imidogen cation

²Π

C_∞v

179

phosphorus monohydride

³Σ^-

C_∞v

180

phosphorus monohydride

¹Δ

C_∞v

181

PH^-

phosphorus monohydride anion

²Π

C_∞v

182

PH⁺

phosphorus monohydride cation

²Π

C_∞v

183

AsH

Arsenic monohydride

³Σ

C_∞v

184

AsH

Arsenic monohydride

¹Σ

C_∞v

185

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

186

ND₂

Amidogen-d2

²B₁

C_2v

187

NH₂

Amino radical

²B₁

C_2v

188

NH₂^-

amino anion

¹A₁

C_2v

189

NH₂⁺

Amino cation

³B₁

C_2v

190

NH₂⁺

Amino cation

¹A₁

C_2v

191

PH₂

Phosphino radical

²B₁

C_2v

192

PH₂^-

Phosphino anion

¹A₁

C_2v

193

PH₂⁺

Phosphino cation

¹A₁

C_2v

194

AsH₂

Arsenic dihydride

²A₁

C_2v

195

ND₃

Ammonia-d3

¹A₁

C_3v

196

NH₃

Ammonia

¹A₁

C_3v

197

NH₃^-

Ammonia anion

²A₁

C_3v

198

NH₃⁺

ammonia cation

²A₂^"

D_3h

199

PH₃

Phosphine

¹A₁

C_3v

200

PH₃⁺

Phosphine cation

²A₁

C_3v

201

AsH₃

Arsine

¹A₁

C_3v

202

AsH₃⁺

Arsine cation

²A₁

C_3v

203

AsH₄⁺

Arsonium

204

NH₄

Ammonium radical

205

NH₄⁺

ammonium cation

¹A₁

T_d

206

PH₄

Phosphoranyl radical

207

PH₄⁺

phosphonium cation

208

Oxygen atom

³S

K_h

209

O^-

Oxygen atom anion

²P

K_h

210

O⁺

Oxygen atom cation

⁴S

K_h

211

Sulfur atom

³P

K_h

212

Sulfur atom

213

S^-

Sulfur atom anion

²P

K_h

214

Selenium atom

³P

K_h

215

Se^-

Selenium atom anion

²P

K_h

216

Se⁺

Selenium atom cation

⁴S

K_h

217

Hydroxyl-d

²Π

C_∞v

218

Hydroxyl radical

²Π

C_∞v

219

OH^-

hydroxide anion

¹Σ

C_∞v

220

OH⁺

hydoxyl cation

³Σ

C_∞v

221

OH⁺

hydoxyl cation

³Π

C_∞v

222

OH⁺

hydoxyl cation

¹Σ

C_∞v

223

Mercapto-d

²Π

C_∞v

224

Mercapto radical

²Π

C_∞v

225

HS^-

mercapto anion

¹Σ

C_∞v

226

HS⁺

sulfur monohydride cation

³Σ

C_∞v

227

CrH

Chromium hydride

⁶Σ

C_∞v

228

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

229

HSe

Selenium monohydride

²Π

C_∞v

230

HSe^-

selenium monohydride anion

¹Σ

C_∞v

231

HSe⁺

selenium monohydride cation

³Σ

C_∞v

232

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

233

D₂O

Deuterium oxide

¹A₁

C_2v

234

H₂O

Water

¹A₁

C_2v

235

H₂O^-

water anion

²A₁

C_2v

236

H₂O^-

water anion

²A^'

C_s

237

H₂O⁺

water cation

²B₁

C_2v

238

HDO

Water-d1

¹A₁

C_2v

239

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

240

H₂S

Hydrogen sulfide

¹A₁

C_2v

241

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

242

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

243

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

244

H₂Se

Hydrogen selenide

¹A₁

C_2v

245

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

246

H₃O⁺

hydronium cation

¹A₁

C_3v

247

H₃S⁺

Sulfonium cation

¹A₁

C_3v

248

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

249

Fluorine atom

²P

K_h

250

F^-

Fluorine atom anion

¹S

K_h

251

F⁺

Fluorine atom cation

³S

K_h

252

F⁺

Fluorine atom cation

¹D

K_h

253

Chlorine atom

²P

K_h

254

Cl^-

Chlorine atom anion

¹S

K_h

255

Cl⁺

Chlorine atom cation

³P

K_h

256

Cl⁺

Chlorine atom cation

¹D

K_h

257

Bromine atom

²P

K_h

258

Br^-

Bromine atom anion

¹S

K_h

259

Br⁺

Bromine atom cation

³P

K_h

260

Hydrofluoric acid-d

¹Σ

C_∞v

261

Hydrogen fluoride

¹Σ

C_∞v

262

HF^-

hydrogen fluoride anion

²Σ

C_∞v

263

HF⁺

hydrogen fluoride cation

²Π

C_∞v

264

DCl

Hydrochloric acid-d

¹Σ

C_∞v

265

HCl

Hydrogen chloride

¹Σ

C_∞v

266

HCl^-

hydrogen chloride anion

²Σ

C_∞v

267

HCl⁺

hydrogen chloride cation

²Π

C_∞v

268

HBr

hydrogen bromide

¹Σ

C_∞v

269

HBr^-

hydrogen bromide anion

²Σ

C_∞v

270

HBr⁺

hydrogen bromide cation

²Π

C_∞v

271

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

272

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

273

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

274

Neon atom

¹S

K_h

275

Neon atom

276

Ne^-

Neon atom anion

²S

K_h

277

Ne⁺

Neon atom cation

²P

K_h

278

Argon atom

¹S

K_h

279

Ar^-

Argon atom anion

²S

K_h

280

Ar⁺

Argon atom cation

²P

K_h

281

Krypton atom

¹S

K_h

282

Kr⁺

Krypton cation

²P

K_h

283

HeLi⁺

Helium Lithium cation

284

NeH

neon hydrogen

²Σ

C_∞v

285

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

286

ArH⁺

Argon hydride cation

¹Σ

C_∞v

287

KrH⁺

Protonated Krypton

¹Σ

C_∞v

288

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

289

Li₂

Lithium diatomic

¹Σ_g

D_∞v

290

Li₂

Lithium diatomic

³Σ_u

D_∞v

291

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

292

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

293

NaLi

lithium sodium

¹Σ

C_∞v

294

NaLi^-

lithium sodium anion

²Σ

C_∞v

295

NaLi⁺

lithium sodium cation

²Σ

C_∞v

296

Na₂

Sodium diatomic

¹Σ_g

D_∞h

297

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

298

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

299

Cu₂

Copper diatomic

¹Σ_g

D_∞h

300

LiBe

Lithium Beryllium

²Σ

C_∞v

301

LiMg

Lithium magnesium

²Σ

C_∞v

302

NaBe

Sodium Beryllium

²Σ

C_∞v

303

NaMg

Sodium Magnesium

²Σ

C_∞v

304

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

305

Be₂

Beryllium diatomic

³Π_g

D_∞h

306

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

307

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

308

BeMg

Beryllium Magnesium

¹Σ

C_∞v

309

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

310

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

311

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

312

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

313

LiB

Lithium boride

³Π

C_∞v

314

LiAl

Lithium Aluminum

315

NaAl

Sodium aluminum

¹Σ

C_∞v

316

BeB

Beryllium monoboride

²Π

C_∞v

317

B₂

Boron diatomic

³Σ_g

D_∞h

318

B₂

Boron diatomic

¹Σ_g

D_∞h

319

B₂

Boron diatomic

⁵Σ_u

D_∞h

320

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

321

B₂⁺

Boron diatomic cation

²Π

D_∞h

322

BAl

Boron Aluminum

³Σ

C_∞v

323

Al₂

Aluminum diatomic

³Σ_g

D_∞h

324

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

325

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

326

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

327

BGa

Boron Gallium

³Σ

C_∞v

328

AlGa

Aluminum Gallium

³Σ

C_∞v

329

AlGa

Aluminum Gallium

¹Σ

C_∞v

330

Ga₂

Gallium diatomic

³P_iu

331

HBBH

Diborane(2)

³Σ_G

D_∞h

332

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

333

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

334

B₂H₆

Diborane

¹A_g

D_2h

335

B₂H₆⁺

Diborane cation

336

Ga₂H₆

digallane

¹A_G

D_2h

337

BeC

Beryllium Carbide

³Σ^-

C_∞v

338

BeC

Beryllium Carbide

339

CaC

Calcium monocarbide

340

boron monocarbide

⁴Σ^-

C_∞v

341

boron monocarbide

²Π

C_∞v

342

BC^-

boron monocarbide anion

³Π_u

C_∞v

343

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

344

BC⁺

boron monocarbide cation

³Σ

C_∞v

345

BC⁺

boron monocarbide cation

¹Σ

C_∞v

346

AlC

Aluminum carbide

⁴Σ

C_∞v

347

BSi

Boron silicide

⁴Σ

C_∞v

348

BSi

Boron silicide

²Σ

C_∞v

349

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

350

C₂

Carbon diatomic

³Π_u

D_∞h

351

C₂

Carbon diatomic

³Σ_g^-

352

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

353

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

354

C₂⁺

carbon diatomic cation

²Π

D_∞h

355

SiC

silicon monocarbide

³Σ

C_∞v

356

SiC

silicon monocarbide

¹Σ

C_∞v

357

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

358

SiC⁺

silicon monocarbide cation

²Π

C_∞v

359

Si₂

Silicon diatomic

³Σ_g

D_∞h

360

Si₂

Silicon diatomic

¹Σ_g

D_∞h

361

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

362

Si₂⁺

silcon diatomic cation

²Π

D_∞h

363

GeC

Germanium monocarbide

¹Σ

C_∞v

364

GeC

Germanium monocarbide

365

SiGe

Silicon Germanium

366

Ge₂

Germanium diatomic

³Σ_g

D_∞h

367

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

368

C₂H

Ethynyl radical

²Σ

C_∞v

369

C₂H^-

Ethynyl anion

¹Σ

C_∞v

370

C₂H⁺

Ethynyl cation

³Π

C_∞v

371

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

372

ZnCH₂

Zinc methylene

³B₁

C_2v

373

ZnCH₂

Zinc methylene

¹A₁

C_2v

374

ZnCH₂

Zinc methylene

¹A^'

C_s

375

C₂H₂

Acetylene

¹Σ_g

D_∞h

376

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

377

C₂H₂⁺

acetylene cation

378

CCH₂

vinylidene

¹A₁

C_2v

379

CCH₂

vinylidene

³B₂

C_2v

380

H₂CC^-

vinylidene anion

381

HCCH^-

acetylene anion

382

HCCH^-

acetylene anion

383

Si₂H₂

disilyne

384

Si₂H₂

disilyne

385

Si₂H₂

disilyne

386

Si₂H₂

disilyne

387

CH₃Li

methyl lithium

¹A₁

C_3v

388

CuCH₃

monomethyl copper

¹A₁

C_3v

389

ZnCH₃

Zinc monomethyl

²A₁

C_3v

390

CH₂BH

methyleneborane

¹A₁

C_2v

391

C₂H₃

vinyl

²A^'

C_s

392

C₂H₃^-

vinyl anion

¹A^'

C_s

393

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

394

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

395

C₂H₄

Ethylene

¹A_g

D_2h

396

C₂H₄^-

Ethylene anion

²B_2g

D_2h

397

C₂H₄^-

Ethylene anion

²A_g

C_2h

398

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

399

C₂H₄⁺

Ethylene cation

²B₃

D₂

400

CH₃CH

methylmethylene

³A^"

C_s

401

CH₂SiH₂

silaethylene

¹A₁

C_2v

402

Si₂H₄

Disilene

403

Si₂H₄

Disilene

404

Si₂H₄

Disilene

405

CH₃BH₂

methylborane

¹A^'

C_s

406

C₂H₅

Ethyl radical

²A^'

C_s

407

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

408

C₂H₅⁺

Ethyl cation

¹A^'

C_s

409

C₂H₆

Ethane

¹A_1g

D_3d

410

C₂H₆

Ethane

¹A₁^'

D_3h

411

C₂H₆⁺

ethane cation

²B_g

C_2h

412

C₂H₆⁺

ethane cation

²A_g

C_i

413

CH₃SiH₃

methyl silane

¹A₁

C₃

414

Si₂H₆

disilane

¹E_u

D_3d

415

GeH₃CH₃

methyl germane

¹A₁

C_3v

416

C₂H₇⁺

Ethane, protonated

¹A

C₂

417

LiN

Lithium Nitride

³Σ

C_∞v

418

LiN

Lithium Nitride

¹Σ

C_∞v

419

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

420

LiP

Lithium monophosphide

421

LiP

Lithium monophosphide

422

BeN

Beryllium mononitride

⁴Σ

C_∞v

423

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

424

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

425

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

426

MgN

Magnesium Nitride

427

MgN

Magnesium Nitride

428

BN^-

boron nitride anion

²Σ

C_∞v

429

AlN^-

aluminum mononitride anion

²Σ

C_∞v

430

AlN⁺

aluminum mononitride cation

²Π

C_∞v

431

Boron monophosphide

³Π

C_∞v

432

Boron monophosphide

¹Σ

C_∞v

433

AlP

Aluminum monophosphide

³Σ

C_∞v

434

AlP

Aluminum monophosphide

³Π

C_∞v

435

AlP

Aluminum monophosphide

¹Σ

C_∞v

436

GaP

Gallium monophosphide

³Σ

C_∞v

437

GaP

Gallium monophosphide

¹Σ

C_∞v

438

GaAs

Gallium arsenide

³Π

439

GaAs

Gallium arsenide

¹Σ

440

boron nitride

³Π

C_∞v

441

boron nitride

¹Σ

C_∞v

442

BN⁺

boron nitride cation

²Π

C_∞v

443

AlN

Aluminum nitride

³Π_i

C_∞v

444

AlN

Aluminum nitride

¹Σ

C_∞v

445

Cyano radical

²Σ

C_∞v

446

CN^-

cyanide anion

¹Σ

C_∞v

447

CN⁺

Cyano cation

¹Σ

C_∞v

448

Carbon monophosphide

²Σ

C_∞v

449

CP^-

carbon monophosphide anion

¹Σ

C_∞v

450

CP⁺

carbon monophosphide cation

³Σ

C_∞v

451

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

452

SiN

Silicon nitride

²Σ

C_∞v

453

SiN^-

silicon mononitride anion

¹Σ

C_∞v

454

SiN⁺

silicon mononitride cation

³Π

C_∞v

455

SiP

Silicon monophosphide

²Π

C_∞v

456

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

457

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

458

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

459

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

460

N₂

Nitrogen diatomic

461

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

462

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

463

Phosphorus mononitride

¹Σ

C_∞v

464

PN^-

phosphorus nitride anion

²Π

C_∞v

465

PN⁺

phosphorus nitride cation

²Π

C_∞v

466

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

467

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

468

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

469

AsN

Arsenic mononitride

¹Σ

C_∞v

470

As₂

Arsenic diatomic

¹Σ_g

D_∞h

471

HNB

hydrogen nitrogen boron

²Σ

C_∞v

472

HNC

hydrogen isocyanide

¹Σ

C_∞v

473

HCN

Hydrogen cyanide

¹Σ

C_∞v

474

HCN^-

Hydrogen cyanide anion

²A^'

C_s

475

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

476

HNC⁺

hydrogen isocyanide cation

477

HCP

Phosphaethyne

¹Σ

C_∞v

478

HCP⁺

Phosphaethyne cation

479

NNH

Dinitrogen monohydride

²A^'

C_s

480

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

481

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

482

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

483

LiNH₂

lithium amide

484

HBNH

Boranimine

¹Σ

C_∞v

485

CNH₂

Aminomethylidyne radical

²B₂

C_2v

486

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

487

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

488

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

489

HCNH

methyleneazane

²A^'

CS cis

490

HCNH

methyleneazane

²A^'

CS trans

491

H₂NN

Isodiazene

492

N₂H₂

(E)-diazene

¹A_g

C_2h

493

N₂H₂

(Z)-Diazene

¹A₁

C_2v

494

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

495

CH₂NH

Methanimine

¹A^'

C_s

496

CH₂NH⁺

Methanimine cation

497

CHNH₂

aminomethylene

498

CHNH₂⁺

Aminocarbene cation

499

CH₂PH

Phosphaethene

¹A^'

C_s

500

BH₂NH₂

Boranamine

501

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

502

N₂H₄

Hydrazine

¹A

C₂

503

N₂H₄⁺

hydrazine cation

²A_G

C_2h

504

P₂H₄

Diphosphine

¹A

C₂

505

CH₃NH₂

methyl amine

¹A^'

C_s

506

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

507

CH₃PH₂

Methyl phosphine

¹A^'

C_s

508

SiH₃NH₂

Silane, amino

509

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

510

BH₃PH₃

borane phosphine

511

BH₃NH₃

borane ammonia

¹A₁

C_3v

512

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

513

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

514

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

515

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

516

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

517

N₂H₇⁺

ammonia ammonium dimer

518

LiO

lithium oxide

²Σ

C_∞v

519

LiO^-

lithium oxide anion

¹Σ

C_∞v

520

LiO^-

lithium oxide anion

³Σ

C_∞v

521

LiO⁺

lithium oxide cation

³Σ

C_∞v

522

LiO⁺

lithium oxide cation

¹Σ

C_∞v

523

LiS

Lithium monosulfide

²Π

C_∞v

524

LiS⁺

Lithium sulfide cation

³Σ

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

NaS

Sodium sulfide

²Π

C_∞v

529

CuO

Copper Monoxide

²Π

C_∞v

530

LiSe

Lithium monoselenide

531

BeO

beryllium oxide

¹Σ

C_∞v

532

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

533

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

534

BeS

beryllium sulfide

¹Σ

C_∞v

535

MgO

magnesium oxide

¹Σ⁺

C_∞v

536

MgO^-

magnesium oxide anion

²Σ

C_∞v

537

MgO⁺

magnesium oxide cation

²Π

C_∞v

538

CaO

Calcium monoxide

¹Σ

C_∞v

539

MgS

magnesium sulfide

¹Σ

C_∞v

540

MgS^-

magnesium sulfide anion

²Σ

C_∞v

541

MgS⁺

magnesium sulfide cation

²Π

C_∞v

542

CaS

Calcium sulfide

¹Σ

C_∞v

543

ZnO

zinc monoxide

¹Σ

C_∞v

544

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

545

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

546

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

547

boron monoxide

²Σ

C_∞v

548

BO^-

boron monoxide anion

¹Σ

C_∞v

549

AlO

Aluminum monoxide

²Σ

C_∞v

550

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

551

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

552

boron sulfide

²Σ

C_∞v

553

BS^-

boron monosulfide anion

¹Σ

C_∞v

554

BS⁺

boron monosulfide cation

¹Σ

C_∞v

555

AlS

Aluminum sulfide

²Σ

C_∞v

556

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

557

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

558

ScO

Scandium monoxide

²Σ

C_∞v

559

GaO

Gallium monoxide

²Σ

C_∞v

560

GaS

Gallium monosulfide

561

BO⁺

boron monoxide cation

¹Σ

C_∞v

562

Carbon monoxide

¹Σ

C_∞v

563

Carbon monoxide

³Π

C_∞v

564

CO^-

carbon monoxide anion

²Π

C_∞v

565

CO⁺

carbon monoxide cation

²Σ

C_∞v

566

carbon monosulfide

¹Σ

C_∞v

567

CS^-

carbon monosulfide anion

²Π

C_∞v

568

CS⁺

carbon monosulfide cation

²Σ

C_∞v

569

SiO

Silicon monoxide

¹Σ

C_∞v

570

SiO^-

silicon monoxide anion

²Π

C_∞v

571

SiO⁺

silicon monoxide cation

²Σ

C_∞v

572

SiS

silicon monosulfide

¹Σ

C_∞v

573

SiS^-

silicon monosulfide anion

²Π

C_∞v

574

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

575

TiO

Titanium monoxide

³Δ

C_∞v

576

CSe

Carbon monoselenide

¹Σ

C_∞v

577

CSe^-

Carbon monoselenide anion

²Π

C_∞v

578

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

579

GeO

Germanium monoxide

¹Σ

C_∞v

580

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

581

GeS

Germanium monosulfide

¹Σ

C_∞v

582

SiSe

Silicon Monoselenide

583

SiSe⁺

Silicon Monoselenide cation

584

GeSe

Germanium monoselenide

585

Nitric oxide

²Π

C_∞v

586

NO^-

nitric oxide anion

³Σ

C_∞v

587

NO^-

nitric oxide anion

¹Δ

C_∞v

588

NO⁺

nitric oxide cation

¹Σ

C_∞v

589

Mononitrogen monosulfide

²Π

C_∞v

590

NS^-

nitrogen sulfide anion

³Σ

C_∞v

591

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

592

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

593

Phosphorus monoxide

²Π

C_∞v

594

PO^-

phosphorus monoxide anion

³Σ

C_∞v

595

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

596

phosphorus sulfide

²Σ

C_∞v

597

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

598

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

599

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

600

Vanadium monoxide

⁴Σ^-

601

AsO

Arsenic monoxide

²Π

C_∞v

602

NSe

Nitrogen monoselenide

²Π

C_∞v

603

AsS

Arsenic monosulfide

²Π

C_∞v

604

PSe

Phosphorus monoselenide

²Π

C_∞v

605

AsSe

Arsenic monoselenide

²Π

C_∞v

606

O₂

Oxygen diatomic

³Σ_g

D_∞h

607

O₂

Oxygen diatomic

¹Δ_g

D_∞h

608

O₂^-

oxygen diatomic anion

²Π

D_∞h

609

O₂^--

dioxygen dianion

610

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

611

Sulfur monoxide

³Σ

C_∞v

612

Sulfur monoxide

¹Σ

C_∞v

613

SO^-

sulfur monoxide anion

²Π

C_∞v

614

SO⁺

sulfur monoxide cation

²Π

C_∞v

615

S₂

Sulfur diatomic

³Σ_g

D_∞h

616

S₂

Sulfur diatomic

¹Σ

D_∞h

617

S₂^-

sulfur diatomic anion

²Π

D_∞h

618

S₂⁺

sulfur diatomic cation

²Π

D_∞h

619

SeO

Selenium monoxide

³Σ

C_∞v

620

SeO

Selenium monoxide

¹?

C_∞v

621

SeO^-

selenium monoxide anion

²Π

C_∞v

622

SeO⁺

selenium monoxide cation

²Π

C_∞v

623

SeS

Selenium monosulfide

³Σ

C_∞v

624

SeS^-

selenium monosulfide anion

²Π

C_∞v

625

SeS⁺

selenium monosulfide cation

²Π

C_∞v

626

Se₂

Selenium diatomic

³Σ_g

D_∞h

627

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

628

Se₂^-

selenium diatomic anion

²Π

D_∞h

629

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

630

LiOH

lithium hydroxide

¹Σ

C_∞v

631

NaOH

sodium hydroxide

¹Σ

C_∞v

632

BeOH

beryllium monohydroxide

²A^'

C_s

633

BeOH

beryllium monohydroxide

²Σ

C_∞v

634

MgOH

magnesium hydroxide

²A^'

C_s

635

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

636

HBO

Boron hydride oxide

¹Σ

C_∞v

637

HBS

hydrogen boron sulfide

¹Σ

C_∞v

638

COH

Hydroxymethylidyne

639

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

640

HCO

Formyl radical

²A^'

C_s

641

HCO^-

formyl anion

¹A^'

C_s

642

HCO⁺

Formyl cation

¹Σ

C_∞v

643

HCS

Thioformyl radical

²A^'

C_s

644

HCS^-

Thioformyl anion

¹A^'

C_s

645

HCS^-

Thioformyl anion

³A^"

C_s

646

HCS⁺

Thioformyl cation

¹Σ

C_∞v

647

HNO

Nitrosyl hydride

¹A^'

C_s

648

HNO^-

Nitrosyl hydride anion

²A^"

C_s

649

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

650

NOH

Hydroxyimidogen

³A^"

C_s

651

NOH⁺

O-protonated nitric oxide

²A^'

C_s

652

HNS

Sulfur imide

¹A^'

C_s

653

HO₂

Hydroperoxy radical

²A^"

C_s

654

HO₂^-

Hydroperoxy anion

¹A^'

C_s

655

HO₂⁺

Hydroperoxy cation

³A^"

C_s

656

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

657

HSO⁺

Sulfur Monoxide, S-protonated

658

SOH

Sulfur Hydroxide

659

SOH⁺

Sulfur Monoxide, protonated

660

HS₂

Thiosulfeno radical

²A^"

C_s

661

H₂CO

Formaldehyde

¹A₁

C_2v

662

H₂CO^-

formaldehyde anion

²A^'

C_s

663

H₂CO^-

formaldehyde anion

664

H₂CO⁺

formaldehyde cation

²B₂

C_2v

665

HOCH

hydroxycarbene

¹A^'

CS trans

666

HOCH

hydroxycarbene

¹A^'

CS cis

667

H₂CS

Thioformaldehyde

¹A₁

C_2v

668

H₂CS^-

thioformaldehyde anion

669

H₂CS^-

thioformaldehyde anion

670

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

671

H₂CSe

Selenoformaldehyde

672

H₂NO

nitroxide

²B₁

C_2v

673

H₂NO

nitroxide

²A^'

C_s

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 anion

²A^'

CS eclipsed

703

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

704

CH₃OH⁺

Methyl alcohol cation

²A

C₁

705

CH₃SH

Methanethiol

¹A^'

C_s

706

CH₃SH⁺

Methanethiol cation

²A^"

C_s

707

SiH₃OH

silanol

708

CH₃SeH

Methane selenol

¹A^'

C_s

709

NH₂OH₂⁺

protonated hydroxylamine

710

NH₃OH⁺

N-protonated hydroxylamine

711

H₂OH₂O

water dimer

¹A^'

C_s

712

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

713

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

714

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

715

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

716

LiF

lithium fluoride

¹Σ

C_∞v

717

LiCl

lithium chloride

¹Σ

C_∞v

718

LiCl^-

lithium chloride anion

²Σ

C_∞v

719

LiCl⁺

lithium chloride cation

²Π

C_∞v

720

NaF

sodium fluoride

¹Σ

C_∞v

721

NaF^-

sodium fluoride anion

²Σ

C_∞v

722

NaF⁺

sodium fluoride cation

²Σ

C_∞v

723

NaCl

Sodium Chloride

¹Σ

C_∞v

724

NaCl^-

sodium chloride anion

²Σ

C_∞v

725

NaCl⁺

sodium chloride cation

²Π

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

LiF^-

lithium fluoride anion

²Σ

C_∞v

735

LiF⁺

lithium fluoride cation

²Π

C_∞v

736

BeF

Beryllium monofluoride

²Σ

C_∞v

737

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

738

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

739

BeCl

beryllium monochloride

²Σ

C_∞v

740

MgF

Magnesium monofluoride

²Σ

C_∞v

741

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

742

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

743

CaF

Calcium monofluoride

²Σ

C_∞v

744

MgCl

magnesium monochloride

²Σ

C_∞v

745

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

746

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

747

CaCl

calcium monochloride

²Σ

C_∞v

748

TiCl

Titanium Monochloride

⁴Σ

C_∞v

749

ZnF

Zinc monofluoride

²Σ

C_∞v

750

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

751

ZnCl

Zinc monochloride

²Σ

C_∞v

752

CaBr

Calcium monobromide

753

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

754

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

755

Boron monofluoride

¹Σ

C_∞v

756

BF^-

Boron monofluoride anion

²Π

C_∞v

757

BF⁺

Boron monofluoride cation

²Σ

C_∞v

758

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

759

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

760

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

761

BCl

boron monochloride

¹Σ

C_∞v

762

BCl^-

boron monochloride anion

²Π

C_∞v

763

BCl⁺

boron monochloride cation

²Σ

C_∞v

764

AlCl

Aluminum monochloride

¹Σ

C_∞v

765

AlCl^-

aluminum monochloride anion

²Π

C_∞v

766

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

767

ScF

Scandium monofluoride

¹Σ

C_∞v

768

GaF

Gallium monofluoride

¹Σ

C_∞v

769

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

770

AlBr

Aluminum monobromide

771

GaCl

Gallium monochloride

¹Σ_G

C_∞v

772

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

773

GaBr

Gallium monobromide

774

Fluoromethylidyne

²Π

C_∞v

775

CF^-

carbon monofluoride anion

³Σ

C_∞v

776

CF^-

carbon monofluoride anion

¹Σ

C_∞v

777

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

778

CCl

carbon monochloride

²Π

C_∞v

779

CCl^-

carbon monochloride anion

³Σ

C_∞v

780

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

781

SiF

silicon monofluoride

²Π

C_∞v

782

SiF^-

silicon monofluoride anion

³Σ

C_∞v

783

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

784

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

785

SiCl

Clorosilylidyne

²Π

C_∞v

786

SiCl^-

silicon monochloride anion

³Σ

C_∞v

787

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

788

CBr

Carbon monobromide

²Π

C_∞v

789

GeF

Germanium monofluoride

²Π

C_∞v

790

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

791

GeCl

Germanium monochloride

²Π

C_∞v

792

GeCl⁺

Germanium monochloride cation

793

SiBr

Silicon monobromide

²Π

C_∞v

794

SiBr⁺

Silicon monobromide cation

795

nitrogen fluoride

³Σ

C_∞v

796

nitrogen fluoride

¹Σ

C_∞v

797

NF^-

nitrogen monofluorine anion

²Π

C_∞v

798

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

799

NCl

nitrogen monochloride

³Σ

C_∞v

800

NCl

nitrogen monochloride

¹Σ

C_∞v

801

NCl^-

nitrogen monochloride anion

²Π

C_∞v

802

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

803

phosphorus monofluoride

³Σ

C_∞v

804

phosphorus monofluoride

¹Δ

C_∞v

805

PF^-

phosphorus monofluoride anion

²Π

C_∞v

806

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

807

PCl

phosphorus chloride

³Σ

C_∞v

808

PCl

phosphorus chloride

¹Σ

C_∞v

809

PCl^-

phosphorus monochloride anion

²Π

C_∞v

810

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

811

AsF

Arsenic monofluoride

³Σ

C_∞v

812

AsF

Arsenic monofluoride

¹Δ

C_∞v

813

AsCl

Arsenic monochloride

³Σ

C_∞v

814

PBr

Phosphorus monobromide

815

Oxygen monofluoride

²Π

C_∞v

816

FO^-

flourine oxide anion

¹Σ

C_∞v

817

FO⁺

fluorine monoxide cation

³Σ

C_∞v

818

ClO

Monochlorine monoxide

²Π

C_∞v

819

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

820

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

821

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

822

Monosulfur monofluoride

²Π

C_∞v

823

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

824

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

825

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

826

SCl

sulfur monochloride

²Π

C_∞v

827

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

828

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

829

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

830

BrO

Bromine monoxide

²Π

C_∞v

831

BrO⁺

Bromine monoxide cation

832

SeF

Selenium monofluoride

²Π

C_∞v

833

SBr

Sulfur monobromide radical

834

SBr⁺

Sulfur monobromide cation

835

SeCl

Selenium monochloride

²Π

C_∞v

836

SeBr

Selenium monobromide

837

BrCl

Bromine monochloride

¹Σ

C_∞v

838

F₂

Fluorine diatomic

¹Σ_g

D_∞h

839

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

840

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

841

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

842

ClF^-

clorine monofluoride anion

²Σ

C_∞v

843

ClF⁺

clorine monofluoride cation

²Π

C_∞v

844

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

845

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

846

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

847

BrF

Bromine monofluoride

¹Σ

C_∞v

848

BrF^-

bromine fluoride anion

²Σ

C_∞v

849

BrF⁺

bromine fluoride cation

²Π

C_∞v

850

BrCl^-

bromine chloride anion

²Σ

C_∞v

851

BrCl⁺

bromine chloride cation

²Π

C_∞v

852

Br₂

Bromine diatomic

¹Σ_g

D_∞h

853

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

854

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

855

HCF

Fluoromethylene

¹A^'

C_s

856

HCF

Fluoromethylene

³A^"

C_s

857

HCCl

Chloromethylene

¹A^'

C_s

858

HCCl

Chloromethylene

³A^"

C_s

859

HSiF

fluorosilylene

860

HSiCl

Chlorosilylene

861

HSiBr

monobromosilylene

862

CHBr

bromomethylene

¹A^'

C_s

863

CHBr

bromomethylene

³A^"

C_s

864

HOF

Hypofluorous acid

¹A^'

C_s

865

DOCl

Hypochlorous acid-d

¹A^'

C_s

866

HOCl

hypochlorous acid

¹A^'

C_s

867

HOCl⁺

hypochlorous acid cation

868

HOBr

Hypobromous acid

¹A^'

C_s

869

F₂H⁺

Fluorine, protonated

¹A^'

C_s

870

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

871

ClFH⁺

Chlorine fluoride, F-protonated

872

FClH⁺

Chlorine fluoride, Cl-protonated

873

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

874

CH₂Br

bromomethyl radical

²A^'

C_s

875

CH₂Br

bromomethyl radical

876

CH₂F

fluoromethyl radical

²A

C_s

877

CH₂F⁺

fluoromethyl cation

878

CH₂Cl⁺

chloromethyl cation

879

CH₂Cl

chloromethyl radical

²A^'

C_s

880

CH₂Cl

chloromethyl radical

²B₁

C_2v

881

NH₂F

monofluoroamine

¹A^'

C_s

882

NH₂Cl

chloramine

¹A^'

C_s

883

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

884

CH₃F⁺

methyl fluoride cation

885

CH₃F

Methyl fluoride

¹A₁

C_3v

886

CD₃Cl

methyl chloride d3

¹A₁

C_3v

887

CH₃Cl

Methyl chloride

¹A₁

C_3v

888

CH₃Cl⁺

Methyl chloride cation

889

SiH₃F

monofluorosilane

¹A₁

C_3v

890

SiH₃Cl

chlorosilane

¹A₁

C₁

891

CH₃Br

methyl bromide

¹A₁

C_3v

892

GeH₃F

monofluorogermane

893

GeH₃Cl

monochlorogermane

894

SiH₃Br

bromosilane

¹A₁

C_3v

895

NH₃Cl⁺

protonated monochloroammonia

896

CH₃ClH⁺

methyl chloride, protonated

897

NH₄Cl

Ammonium chloride

898

LiNe⁺

Lithium Neon cation

899

Ne₂

Neon diatomic

¹Σ_g

D_∞h

900

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

901

Ar₂

Argon diatomic

¹S_g

D_∞h

902

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

903

Li₃

Lithium trimer

²B₂

C_2v

904

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

905

C₃

carbon trimer

¹Σ_g

D_∞h

906

C₃

carbon trimer

¹A₁

C_2v

907

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

908

SiC₂

Silicon dicarbide

909

C₃H₃

cyclopropenyl radical

²A^'

C_s

910

C₃H₃

Propargyl radical

²B₁

C_s

911

C₃H₃^-

Propargyl anion

¹A^'

C_s

912

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

913

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

914

C₃H₄

cyclopropene

¹A₁

C_2v

915

CH₂CCH₂

allene

¹A₁

D_2d

916

CH₃CCH

propyne

¹A^'

C_3v

917

C₃H₅

Allyl radical

²A₂

C_2v

918

C₃H₅⁺

Allyl cation

¹A₁

C_2v

919

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

920

C₃H₆

Cyclopropane

¹A₁^'

D_3h

921

CH₂CHCH₃

Propene

¹A^'

C_s

922

C₃H₇

n-Propyl radical

²A^"

C₁

923

C₃H₇⁺

cyclopropane, protonated

924

CH₃CHCH₃

Isopropyl radical

²A

C₂

925

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

926

C₃H₈

Propane

¹A₁

C_2v

927

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

928

Si₃H₈

trisilane

929

LiCN

lithium cyanide

¹Σ

C*V LiCN

930

LiCN

lithium cyanide

¹A^'

C_s

931

LiCN

lithium cyanide

¹Σ

C*V LiNC

932

NaCN

Sodium Cyanide

¹Σ

C_∞v

933

NaCN

Sodium Cyanide

¹A

C_s

934

NaCN

Sodium Cyanide

¹Σ

C_∞v

935

ZnCN

Zinc monocyanide

²Σ

C_∞v

936

ZnNC

Zinc isocyanide

²Σ

C_∞v

937

AlCN

Aluminum monocyanide

938

AlNC

Aluminum isocyanide

939

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

940

CNN

Diazocarbene

941

NCN

Cyanoimidogen

³Σ_g

D_∞h

942

NCN

Cyanoimidogen

¹Σ_g

D_∞h

943

N₃

azide radical

²Π_g

D_∞h

944

N₃^-

azide anion

¹Σ_G

D_∞h

945

N₃⁺

azide cation

³Σ_g

D_∞h

946

N₃⁺

azide cation

³Σ

C_∞v

947

HCCN

cyanomethylene

³A^"

C_s

948

HCCN

cyanomethylene

³Σ

C_∞v

949

HCCN

cyanomethylene

950

HN₃

hydrogen azide

¹A^'

C_s

951

HN₃⁺

Hydrazoic acid cation

952

HNCNH

diiminomethane

¹A

C₂

953

CH₂N₂

diazirine

¹A₁

C_2v

954

CH₂NN

diazomethane

¹A₁

C_2v

955

NH₂CN

cyanamide

¹A^'

C_s

956

NH₂CN

cyanamide

¹A₁

C_2v

957

HNNNH⁺

1,2-Triazadienium

958

NH₂NN⁺

hydrazoic acid, protonated

959

CH₃CN

Acetonitrile

¹A₁

C_3v

960

CH₃CN^-

acetonitrile anion

²E

C_3v

961

CH₃CN^-

acetonitrile anion

²A^'

C_s

962

CH₃CN⁺

Acetonitrile cation

²E

C_3v

963

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

964

CH₃NC

methyl isocyanide

¹A₁

C_3v

965

CHNCH₂

2H-Azirine

966

CHNHCH

1H-Azirine

967

H₂CCNH

Ethenimine

968

H₂CNCH

methyleneaminomethylene

969

HCCNH₂

Ethynamine

970

HCNCH₂⁺

2H-Azirine cation

971

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

972

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

973

NH₂CNH⁺

cyanamide, cn protonated

974

NH₃CN⁺

cyanamide, amine protonated

975

CH₂CHNH

vinylazine

²A^"

CS cis

976

CH₂CHNH

vinylazine

²A^"

CS trans

977

NHCHNH₂

aminomethanimine

¹A

C₁

978

C₂H₅N

Aziridine

¹A^'

C₁

979

CH₂CHNH₂

aminoethene

¹A

C₁

980

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

981

CH₃CHNH

ethanimine

¹A^'

CS NH up

982

CH₃CHNH

ethanimine

¹A^'

CS NH down

983

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

984

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

985

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

986

CH₃CH₂NH₂

Ethylamine

987

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

988

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

989

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

990

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

991

Li₂O

dilithium oxide

¹Σ_g

D_∞h

992

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

993

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

994

Li₂S

dilithium sulfide

¹A₁

C_2v

995

Na₂O

disodium monoxide

¹Σ_g

Linear

996

Na₂O

disodium monoxide

¹A₁

C_2v

997

Na₂S

Sodium sulfide

998

Na₂S

Sodium sulfide

999

LiO₂

Lithium dioxide

1000

NaO₂

Sodium superoxide

1001

CCO

Dicarbon monoxide

³Σ

C_∞v

1002

CCO

Dicarbon monoxide

¹Π

C_∞v

1003

CNO^-

fulminate

¹Σ

C_∞v

1004

NCO

isocyanato radical

²Π

C_∞v

1005

NCO^-

cyanate

¹Σ

C_∞v

1006

SCN

thiocyanato radical

²Π

C_∞v

1007

SCN^-

thiocyanide anion

¹Σ

C_∞v

1008

BO₂

Boron dioxide

²A^'

D_∞h

1009

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1010

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1011

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

1012

N₂O

Nitrous oxide

¹Σ

C_∞v

1013

N₂O^-

Nitrous oxide anion

²A^'

C_s

1014

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1015

NNS

Nitrogen sulfide

¹Σ

C_∞v

1016

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1017

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1018

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1019

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

1020

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1021

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1022

OCS

Carbonyl sulfide

¹Σ

C_∞v

1023

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1024

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1025

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1026

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1027

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1028

TiO₂

Titanium dioxide

¹A₁

C_2v

1029

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1030

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1031

OCSe

Carbonyl selenide

¹Σ

C_∞v

1032

SCSe

Carbon sulfide selenide

1033

CSe₂

Carbon diselenide

¹A₁

D_∞h

1034

NO₂

Nitrogen dioxide

²A₁

C_2v

1035

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1036

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1037

NSO

sulfinyl amidogen

1038

PO₂

Phosphorus dioxide

²A₁

C_2v

1039

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1040

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1041

SNO

Nitrogen oxide sulfide

1042

AsO₂

Aresenic dioxide

²A₁

C_2v

1043

O₃

Ozone

¹A₁

C_s

1044

O₃^-

Ozone anion

²B₁

C_2v

1045

O₃⁺

Ozone cation

²A₁

C_2v

1046

SO₂

Sulfur dioxide

¹A₁

C_2v

1047

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1048

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1049

SSO

Disulfur monoxide

¹A^'

C_s

1050

S₃

Sulfur trimer

¹A₁

C_2v

1051

S₃

Sulfur trimer

1052

S₃^-

Sulfur trimer anion

²B₁

C_2v

1053

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1054

SeO₂

Selenium dioxide

¹A₁

C_2v

1055

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1056

HCCO

ketenyl radical

²Π

C_∞v

1057

HCCO

ketenyl radical

²A^"

C_s

1058

HCNO

fulminic acid

¹Σ

C_∞v

1059

HCNO

fulminic acid

¹A^'

C_s

1060

HNCO

Isocyanic acid

¹A^'

C_s

1061

HOCN

cyanic acid

¹A^'

C_s

1062

HNCS

Isothiocyanic acid

1063

HNCS

Isothiocyanic acid

1064

HSCN

thiocyanic acid

¹A^'

C_s

1065

HCO₂^-

formate anion

¹A₁

C_2v

1066

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1067

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1068

HCOO

formate neutral radical

²A^'

C_s

1069

HOCO

Hydrocarboxyl radical

¹A^'

cis

1070

HOCO

Hydrocarboxyl radical

¹A^'

trans

1071

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1072

HNO₂

Nitrous acid

¹A^'

C_s

1073

HNO₂⁺

nitrous acid cation

²A^'

C_s

1074

O₃H⁺

protonated ozone

¹A^'

C_s

1075

O₃H⁺

protonated ozone

1076

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1077

C₂H₂O

Oxirene

¹A₁

C_2v

1078

CH₂CO

Ketene

¹A₁

C_2v

1079

CH₂CO⁺

Ketene cation

²B₁

C_2v

1080

HCCOH

ethynol

¹A^'

C_s

1081

CH₂CS

Thioketene

1082

Be(OH)₂

Beryllium hydroxide

1083

Be(OH)₂

Beryllium hydroxide

1084

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1085

NH₂NO

Nitrosamide

¹A

C₁

1086

CH₂O₂

Dioxirane

¹A₁

C_2v

1087

H₂COO

Dioxymethyl radical

²A^'

C_s

1088

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1089

HCOOH

Formic acid

¹A^'

C_s

1090

HCOOH

Formic acid

1091

H₂O₃

Hydrogen trioxide

¹A

C₂

1092

HSSSH

trisulfane

¹A

C₂

1093

HSSSH

trisulfane

¹A^'

C_s

1094

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1095

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1096

BH₃CO

Borane carbonyl

¹A₁

C_3v

1097

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1098

CH₂CHO

Vinyloxy radical

²A^"

C_s

1099

CH₂COH⁺

ketene, protonated

1100

CH₃CO

Acetyl radical

²A^'

C_s

1101

CH₃CO^-

Acetyl anion

¹A^'

C_s

1102

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1103

CH₂NOH

formaldoxime

¹A^'

C_s

1104

CH₃NO

nitrosomethane

¹A^'

C_s

1105

CHONH₂

formamide

¹A^'

Planar

1106

CHONH₂

formamide

¹A

Non-Planar

1107

CNOH₃

1,2-oxaziridine

¹A

C₁

1108

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1109

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1110

CHSNH₂

thioformamide

1111

NHCHSH

Methanimidothioic acid

1112

CH₂OOH

CH2OOH radical

²A

C₁

1113

CH₃OO

methylperoxy radical

²A^"

C_s

1114

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1115

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1116

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1117

C₂H₄O⁺

ethylene oxide cation

1118

CH₂CHOH

ethenol

¹A^'

C_s

1119

CH₃CHO

Acetaldehyde

¹A^'

C_s

1120

CH₃CHO⁺

acetaldehyde cation

1121

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1122

C₂H₄S

Thiirane

¹A₁

C_2v

1123

CH₂CHSH

Ethenethiol

1124

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1125

NH₂CHOH⁺

Formamide, O-protonated

1126

CH₃OOH

Methyl peroxide

¹A

C₁

1127

CH₃SSH

Hydrogen methyl disulfide

1128

HSCH₂SH

Methanedithiol

1129

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1130

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1131

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1132

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1133

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1134

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1135

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1136

CH₃OCH₂

methoxymethyl radical

²A

C₁

1137

NH₂CH₂OH

aminomethanol

1138

CH₃CH₂OH

Ethanol

¹A^'

C_s

1139

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1140

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1141

CH₃CH₂SH

ethanethiol

¹A

C₁

1142

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1143

CH₃SCH₃⁺

dimethyl sulfide cation

1144

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1145

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1146

H₂OCH₃OH

water methanol dimer

¹A

C₁

1147

CuF₂

Copper difluoride

²Π_g

D_∞h

1148

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1149

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1150

FCN

Cyanogen fluoride

¹Σ

C_∞v

1151

ClCN

chlorocyanogen

¹Σ

C_∞v

1152

BrCN

Cyanogen bromide

¹Σ

C_∞v

1153

FBO

Boron monofluoride monoxide

1154

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1155

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1156

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1157

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1158

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1159

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1160

BeBr₂

Beryllium bromide

1161

CaBr₂

Calcium dibromide

1162

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1163

FCO

Carbonyl fluoride

²A^'

C_s

1164

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1165

ClCO

carbonyl monochloride

²A^'

C_s

1166

BF₂

Boron difluoride radical

²A₁

C_2v

1167

FNO

Nitrosyl fluoride

¹A^'

C_s

1168

ClNO

Nitrosyl chloride

¹A^'

C_s

1169

FNS

Thionitrosyl fluoride

¹A^'

C_s

1170

FSN

Thiazyl fluoride

¹A^'

C_s

1171

OPCl

Phosphorus oxychloride

1172

BrNO

Nitrosyl bromide

¹A^'

C_s

1173

CF₂

Difluoromethylene

¹A₁

D_∞h

1174

CF₂

Difluoromethylene

³B₁

C_2v

1175

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1176

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1177

CFCl

chlorofluoromethylene

¹A^'

C_s

1178

SiF₂

Silicon difluoride

¹A₁

C_2v

1179

SiF₂

Silicon difluoride

³B₁

C_2v

1180

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1181

CCl₂

dichloromethylene

¹A₁

C_2v

1182

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1183

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1184

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1185

GeCl₂

Germanium dichloride

¹A₁

C_2v

1186

CBr₂

dibromomethylene

¹A₁

C_2v

1187

CBr₂

dibromomethylene

³B₁

C_2v

1188

FOO

Dioxygen monofluoride radical

²A^"

C_s

1189

FOO⁺

Fluorine dioxide cation

1190

ClOO

chloroperoxy radical

²A^"

C_s

1191

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1192

OClO

Chlorine dioxide

²B₁

D_∞h

1193

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1194

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1195

ClSO

Sulfur chloride oxide

²A^"

C_s

1196

ClS₂

Sulfur chloride

²A^"

C_s

1197

BrOO

Bromine dioxide

1198

OBrO

Bromine dioxide radical

²B₁

C_2v

1199

NF₂

Difluoroamino radical

²B₁

C_2v

1200

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1201

PF₂

Phosphorus difluoride

1202

PF₂⁺

Phosphorus difluoride cation

1203

FClO

chlorosyl fluoride

¹A^'

C_s

1204

F₂O

Difluorine monoxide

¹A₁

C_2v

1205

ClOF

Chlorine hypofluorite

¹A^'

C_s

1206

SF₂

sulfur difluoride

¹A₁

C_2v

1207

SF₂^-

sulfur difluoride anion

²A^'

C_s

1208

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1209

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1210

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1211

SCl₂

Sulfur dichloride

¹A₁

C_2v

1212

SeF₂

Selenium difluoride

1213

BrOCl

Bromine hypochlorite

¹A^'

C_s

1214

SeCl₂

Selenium Dichloride

1215

SBr₂

Sulfur dibromide

1216

SeBr₂

Selenium dibromide

1217

BrOBr

Bromine oxide

¹A₁

C_2v

1218

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1219

F₃^-

trifluoride anion

¹Σ

C_∞v

1220

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1221

Br₃^-

tribromide anion

1222

SFCl

Sulfur chloride fluoride

1223

HCCF

Fluoroacetylene

¹Σ

C_∞v

1224

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1225

HCCCl

Chloroacetylene

¹Σ

C_∞v

1226

HCCBr

bromoacetylene

¹Σ

C_∞v

1227

HFCO

formyl fluoride

¹A^'

C_s

1228

HFCO⁺

formyl fluoride cation

²A^'

C_s

1229

COHCl

Formyl chloride

¹A^'

C_s

1230

COHBr

Formyl bromide

¹A^'

C_s

1231

BHF₂

Difluoroborane

¹A₁

C_2v

1232

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1233

CHCl₂

dichloromethyl radical

²B₁

C_2v

1234

CHCl₂

dichloromethyl radical

²A^'

C_s

1235

CHF₂

difluoromethyl radical

²A

C_s

1236

CHF₂⁺

difluoromethyl cation

1237

CHFCl

Chlorofluoromethyl radical

1238

CHFCl⁺

Chlorofluoromethyl cation

1239

CHCl₂⁺

dichloromethyl cation

1240

CHBr₂

dibromomethyl radical

1241

HOClO

Chlorous acid

¹A

C₁

1242

HOClO

Chlorous acid

¹A^'

C_s

1243

NHF₂

difluoramine

1244

NHCl₂

dichloroamine

1245

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1246

CH₂FCl

fluorochloromethane

¹A^'

C_s

1247

SiH₂F₂

difluorosilane

1248

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1249

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1250

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1251

CH₂Br₂

dibromomethane

¹A₁

C_2v

1252

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1253

CH₃MgBr

Methyl Magnesium Bromide

1254

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1255

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1256

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1257

C₂H₃Br

vinyl bromide

¹A^'

C_s

1258

CH₂FOH

fluoromethanol

1259

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1260

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1261

CHClCH₃

1-chloroethyl radical

²A

C₁

1262

C₂H₅F

fluoroethane

¹A^'

C_s

1263

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1264

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1265

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1266

C₄

Carbon tetramer

³Σ_g

D_∞h

1267

C₄

Carbon tetramer

1268

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1269

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1270

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1271

C₄H₂⁺

diacetlyene cation

1272

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1273

C₄H₄

cyclobutadiene

¹A_g

D_2h

1274

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1275

C₄H₄

Tetrahedrane

1276

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1277

C₄H₆

1-Methylcyclopropene

¹A

C₁

1278

C₄H₆

Cyclobutene

¹A₁

C_2v

1279

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1280

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1281

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1282

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1283

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1284

C₄H₈

methylcyclopropane

¹A^'

C_s

1285

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1286

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1287

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1288

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1289

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1290

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1291

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1292

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1293

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1294

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1295

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1296

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1297

Li₃N

trilithium nitride

¹A^'

D_3h

1298

Li₃N

trilithium nitride

¹A₁

C_3v

1299

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1300

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1301

P₄

Phosphorus tetramer

¹A₁

T_d

1302

As₄

Arsenic tetramer

¹A₁

T_d

1303

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1304

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1305

H₂CNCN

cyanamide, methylene

1306

HNCCNH

Ethenediimine

1307

C₃H₃N

acrylonitrile

¹A^'

C_s

1308

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1309

CH₃N₃

methyl azide

¹A^'

C_s

1310

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1311

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1312

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1313

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1314

CH₅N₃

Guanidine

¹A

C₁

1315

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1316

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1317

H₂NCHCHNH₂

diaminoethylene

1318

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1319

CH₆N₃⁺

guanidinium

¹A₁

D₃

1320

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1321

CH₇N₃

triaminomethane

1322

C₄H₈

cyclobutane

¹A₁

D_2d

1323

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1324

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1325

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1326

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1327

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1328

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1329

N(SiH₃)₃

trisilylamine

1330

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1331

(CH₃)₃NH⁺

protonated trimethyl amine

1332

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1333

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1334

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1335

ONNO

NO dimer

¹A_g

trans C2H

1336

ONNO

NO dimer

¹A₁

cis C2V

1337

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1338

CO₃

Carbon trioxide

¹A₁

C_2v

1339

CO₃^--

carbonate

¹A₁^'

D_3h

1340

CS₃^--

Carbonotrithioate

1341

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1342

NO₃

Nitrogen trioxide

²B₂

one long, two short

1343

NO₃^-

nitrate anion

¹A₁^'

D_3h

1344

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1345

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1346

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1347

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1348

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1349

SO₃^--

Sulfate dianion

1350

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1351

SeO₃

selenium trioxide

¹A₁^'

D_3h

1352

S₄

Sulfur tetramer

1353

S₄

Sulfur tetramer

1354

S₄

Sulfur tetramer

1355

HCO₃^-

bicarbonate anion

¹A^'

C_s

1356

HNO₃

Nitric acid

¹A^'

C_s

1357

HSO₃

Hydroxysulfonyl radical

²A

C₁

1358

NH₂NO₂

nitramide

¹A^'

C_s

1359

C₃H₂O

Propadienal

1360

C₃H₂O

Propadienal

1361

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1362

H₂CO₃

Carbonic acid

¹A₁

C_2v

1363

H₂CO₃

Carbonic acid

1364

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1365

H₂SO₃

Sulfurous acid

¹A^'

C_s

1366

C₂H₃NO

Nitrosoethylene

1367

CH₃NCO

methylisocyante

1368

HOCH₂CN

cyanomethanol

1369

CH₃COO^-

acetate anion

¹A^'

eclipsed

1370

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1371

CH₃ONO

Methyl nitrite

¹A^'

C₁

1372

NH₂COOH

Carbamic acid

¹A^'

C_s

1373

NH₂COOH

Carbamic acid

¹A

C₁

1374

H₃BO₃

Boric acid

¹A^'

C_3h

1375

H₃AlO₃

Aluminum hydroxide

1376

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1377

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1378

C₃H₄O

allenol

¹A^'

C_s

1379

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1380

C₃H₄O

Methylketene

¹A^'

C_s

1381

CH₂CHCHO

Acrolein

¹A^'

C_s

1382

CH₂CHCHO

Acrolein

1383

NH₂CONH₂

Urea

¹A

C₂

1384

NH₂CONH₂

Urea

¹A^'

C_s

1385

NH₂CONH₂

Urea

¹A₁

C_2v

1386

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1387

NH₂CSNH₂

Thiourea

¹A

C₂

1388

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1389

CH₃COOH

Acetic acid

¹A^'

C_s

1390

CH₃OCHO

methyl formate

¹A^'

C_s

1391

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1392

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1393

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1394

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1395

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1396

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1397

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1398

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1399

CH₂C(OH)NH₂

1-amino vinyl alchohol

1400

CH₃C(OH)=NH

Ethaninidic acid

1401

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1402

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1403

CH₃CONH₂

Acetamide

¹A^'

C₁

1404

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1405

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1406

CH₃CSNH₂

Ethanethioamide

1407

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1408

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1409

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1410

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1411

C₃H₅OH

Cyclopropanol

¹A

C₁

1412

C₃H₆O

2-Propen-1-ol

¹A

C₁

1413

C₃H₆O

Acetone enol

¹A^'

C_s

1414

C₃H₆O

Oxetane

¹A₁

C_2v

1415

C₃H₆O

Oxetane

¹A^'

C_s

1416

C₃H₆O

Propylene oxide

¹A

C₁

1417

CH₃CH₂CHO

Propanal

¹A^'

C_s

1418

CH₃COCH₃

Acetone

¹A₁

C_2v

1419

CH₃COCH₃

Acetone

³A^"

C_s

1420

C₃H₆S

Thietane

¹A^'

C_s

1421

C₃H₆S

Thiirane, methyl-

¹A

C₁

1422

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1423

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1424

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1425

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1426

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1427

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1428

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1429

C₃H₇OH

1-Propanol

¹A^'

C_s

1430

C₃H₇OH

1-Propanol

1431

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1432

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1433

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1434

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1435

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1436

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1437

Li₂F₂

Lithium fluoride dimer

1438

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1439

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1440

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1441

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1442

FNO₂

Nitryl fluoride

¹A₁

C_2v

1443

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1444

ClNO₂

Nitryl chloride

¹A₁

C_2v

1445

ClONO

chlorine nitrite

¹A^'

CS cis

1446

BrONO

Bromine nitrite

¹A^'

CS cis

1447

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1448

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1449

CF₂O

Carbonic difluoride

¹A₁

C_2v

1450

CF₂O⁺

Carbonic difluoride cation

1451

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1452

CCl₂O

Phosgene

¹A₁

C_2v

1453

COBr₂

Carbonic dibromide

¹A₁

C_2v

1454

BF₃

Borane, trifluoro-

¹A^'

D_3h

1455

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1456

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1457

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1458

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1459

BF₃⁺

boron trifluoride cation

1460

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1461

BClF₂

Chlorodifluoroborane

1462

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1463

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1464

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1465

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1466

BCl₃⁺

Boron Trichloride cation

1467

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1468

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1469

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1470

BBr₃

Boron tribromide

¹A₁^'

D_3h

1471

ClO₃^-

chlorate anion

¹A₁

C_3v

1472

CF₃

Trifluoromethyl radical

²A₁

C_3v

1473

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1474

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1475

CF₂Cl

difluorochloromethyl radical

1476

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1477

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1478

CFCl₂

dichlorofluoromethyl radical

1479

CCl₃

Trichloromethyl radical

²A₁

C₃

1480

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1481

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1482

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1483

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1484

CBr₃

tribromomethyl radical

1485

FOOF

Perfluoroperoxide

¹A

C₂

1486

ClO₂F

Chloryl fluoride

¹A^'

C_s

1487

F₂SO

Thionyl Fluoride

¹A^'

C_s

1488

ClOOCl

Dichlorine dioxide

¹A

C₂

1489

FSSF

Difluorodisulfane

¹A

C₂

1490

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1491

SOCl₂

thionyl chloride

¹A^'

C_s

1492

SSCl₂

Thiothionyl chloride

1493

SeOCl₂

selenium oxychloride

¹A^'

C_s

1494

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1495

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1496

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1497

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1498

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1499

NCl₃

nitrogen trichloride

¹A₁

C_3v

1500

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1501

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1502

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1503

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1504

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1505

ClSSCl

Disulfur dichloride

¹A

C₂

1506

SF₃

Sulfur trifluoride

²A^'

C_s

1507

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1508

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1509

BrF₃

Bromine trifluoride

¹A₁

C_2v

1510

HClO₃

Chloric Acid

¹A^'

C_s

1511

HClO₃

Chloric Acid

¹A

C₁

1512

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1513

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1514

SiHF₃

trifluorosilane

1515

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1516

CDCl₃

trichloromethane-d

¹A₁

C_3v

1517

CHCl₃

Chloroform

¹A₁

C_3v

1518

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1519

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1520

CHFClBr

fluorochlorobromomethane

¹A

C₁

1521

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1522

CHBr₂F

dibromofluoromethane

1523

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1524

CHBr₃

bromoform

¹A₁

C_3v

1525

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1526

AsF₃H⁺

Arsenic trifluoride, protonated

1527

C₂H₂F₂

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

¹A_g

C_2h

1528

C₂H₂F₂

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

¹A₁

C_2v

1529

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1530

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1531

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1532

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1533

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1534

CHClCHCl

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

¹A_g

C_2h

1535

CHClCHCl

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

¹A₁

C_2v

1536

CHBrCHBr

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

1537

CHBrCHBr

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

1538

CH₃COF

Acetyl fluoride

¹A^'

NULL

1539

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1540

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1541

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1542

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1543

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1544

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1545

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1546

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1547

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1548

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1549

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1550

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1551

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1552

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1553

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1554

CH₂CHCH₂F

Allyl Fluoride

1555

CH₂CHCH₂F

Allyl Fluoride

1556

CH₃CHCHF

trans-1-Fluoro-1-propene

1557

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1558

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1559

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1560

CH₂FCH₂OH

2-fluoroethanol

1561

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1562

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1563

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1564

CH₂FCH₂CH₃

1-Fluoropropane

1565

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1566

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1567

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1568

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1569

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1570

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1571

B₅H₉

pentaborane9

1572

C₅H₄

pentatetraene

1573

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1574

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1575

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1576

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1577

C₅H₆

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

¹A^'

C_s

1578

C₅H₆

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

¹A^'

C_s

1579

C₅H₆

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

¹A^'

C_s

1580

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1581

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1582

C₅H₆

Propellane

¹A₁

D_3h

1583

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1584

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1585

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1586

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1587

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1588

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1589

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1590

C₅H₈

1,4-Pentadiene

¹A

C₂

1591

C₅H₈

1-pentyne

¹A^'

C_s

1592

C₅H₈

2,3-Pentadiene

¹A

C₁

1593

C₅H₈

Bicyclo[1.1.1]pentane

1594

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1595

C₅H₈

Cyclopentene

¹A^'

C_s

1596

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1597

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1598

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1599

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1600

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1601

C₅H₁₀

Cyclopentane

¹A

C₁

1602

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1603

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1604

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1605

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1606

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1607

C₅H₁₂

Pentane

¹A₁

C_2v

1608

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1609

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1610

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1611

C₃H₂N₂

Malononitrile

¹A₁

C_s

1612

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1613

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1614

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1615

C₄H₄N

pyrrolide radical

²A₂

C_2v

1616

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1617

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1618

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1619

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1620

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1621

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1622

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1623

C₄H₅N

2H-pyrrole

¹A^'

C_s

1624

C₄H₅N

3H-pyrrole

¹A^'

C_s

1625

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1626

C₄H₅N

Pyrrole

¹A₁

C_2v

1627

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1628

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1629

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1630

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1631

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1632

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1633

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1634

C₅H₈

Spiropentane

¹A₁

D_2d

1635

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1636

C₄H₉N

Pyrrolidine

¹A^'

C_s

1637

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1638

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1639

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1640

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1641

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1642

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1643

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1644

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1645

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1646

B₂O₃

diboron trioxide

1647

B₂O₃

diboron trioxide

1648

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1649

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1650

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1651

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1652

PO₄^---

phosphate

¹A₁

T_d

1653

SO₄^--

sulfate

¹A₁

T_d

1654

HOONO₂

peroxy nitric acid

¹A

C₁

1655

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1656

CHOCOOH

oxo acetic acid

¹A^'

C_s

1657

CHOOCHO

diformyl ether

1658

H₂SO₄

Sulfuric acid

¹A

C₁

1659

H₂SeO₄

Selenic acid

¹A

C₂

1660

C₃H₃NO

Isoxazole

¹A^'

C_s

1661

C₃H₃NO

Oxazole

¹A^'

C_s

1662

C₃H₃NS

Thiazole

1663

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1664

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1665

H₃PO₄

Phosphoric Acid

¹A

C₃

1666

C₄H₄O

Furan

¹A₁

C₂

1667

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1668

C₄H₄S

Thiophene

¹A₁

C_2v

1669

C₄H₄Se

selenophene

1670

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1671

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1672

C₃H₄O₂

propanedial

¹A

C₁

1673

C₃H₄O₂

propenalol

¹A^'

C_s

1674

C₂H₄O₃

trioxolane124

¹A

C₂

1675

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1676

CH₂CHCONH₂

Acrylamide

¹A

C_s

1677

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1678

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1679

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1680

H₂NCH₂COOH

Glycine

¹A^'

C_s

1681

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1682

C₄H₆O

cis-2-butenal

¹A

C_s

1683

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1684

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1685

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1686

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1687

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1688

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1689

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1690

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1691

CH₂CHSCHCH₂

Divinyl sulfide

1692

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1693

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1694

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1695

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1696

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1697

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1698

C₃H₇NO

dimethylformamide

¹A^'

C_s

1699

C₃H₇NO

dimethylformamide

¹A

C₁

1700

C₃H₇NO

dimethylformamide

¹A^'

CS methyls geared

1701

C₃H₇NO

Propanamide

¹A^'

C₁

1702

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1703

C₄H₈O

Cyclobutanol

¹A^'

C₁

1704

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1705

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1706

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1707

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1708

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1709

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1710

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1711

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1712

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1713

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1714

C₃H₈O₂

Propylene glycol

¹A

C₁

1715

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1716

C₄H₁₀O

1-Butanol

¹A^'

C_s

1717

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1718

C₄H₁₀O

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

¹A

C₁

1719

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1720

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1721

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1722

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1723

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1724

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1725

C₄H₉SH

1-Butanethiol

1726

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1727

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1728

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1729

FNO₃

Fluorine nitrate

¹A^'

C_s

1730

ClONO₂

Chlorine nitrate

¹A^'

C_s

1731

BrONO₂

Bromine nitrate

¹A^'

C_s

1732

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1733

ClO₄^-

perchlorate anion

¹A₁

T_d

1734

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1735

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1736

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1737

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1738

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1739

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1740

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1741

CF₄

Carbon tetrafluoride

¹A₁

T_d

1742

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1743

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1744

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1745

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1746

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1747

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1748

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1749

CCl₄

Carbon tetrachloride

¹A₁

T_d

1750

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1751

CBrCl₂F

bromodichlorofluoromethane

1752

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1753

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1754

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1755

CBr₂ClF

dibromochlorofluoromethane

1756

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1757

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1758

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1759

CBr₄

Carbon tetrabromide

¹A₁

T_d

1760

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1761

GeBr₄

Germanium tetrabromide

1762

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1763

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1764

SeF₄

Selenium tetrafluoride

1765

SCl₄

Sulfur tetrachloride

1766

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1767

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1768

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1769

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1770

HClO₄

perchloric acid

¹A

C_s

1771

HSO₃F

Fluorosulfonic acid

¹A

C₁

1772

CF₃OH

trifluoromethanol

¹A^'

C_s

1773

CH₂ClCCCl

1,3-dichloropropyne

1774

CHCl₂CCH

3,3-dichloropropyne

1775

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1776

CHCl₂CHO

dichloroacetaldehyde

1777

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1778

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1779

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1780

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1781

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1782

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1783

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1784

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1785

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1786

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1787

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1788

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1789

CH₂FCH₂CH₂F

1,3-difluoropropane

1790

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1791

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1792

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1793

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1794

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1795

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1796

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1797

CH₃CClCHCH₃

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

¹A^'

C_s

1798

CH₃CClCHCH₃

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

¹A^'

C_s

1799

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1800

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1801

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1802

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1803

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1804

C₂H₂N₂O

Furazan

1805

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1806

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1807

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1808

C₆H₄

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

¹A_g

C_s

1809

C₆H₄

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

¹A₁

C_2v

1810

C₆H₄

Benzyne

¹A₁

C_2v

1811

C₆H₅

phenyl

²A₁

C_2v

1812

C₆H₆

Prismane

1813

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1814

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1815

C₆H₆

Benzene

¹A_1g

D_6h

1816

C₆H₆

Benzvalene

¹A₁

C_2v

1817

C₆H₆

Dewar Benzene

1818

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1819

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1820

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1821

C₆H₈

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

¹A_g

C_s

1822

C₆H₈

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

¹A^'

C_2h

1823

C₆H₈

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

¹A₁

C_2v

1824

C₆H₈

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

¹A₁

C_2v

1825

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1826

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1827

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1828

C₆H₈

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

¹A_g

D_2h

1829

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1830

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1831

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1832

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1833

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1834

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1835

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1836

C₆H₁₀

1-Hexyne

¹A^'

C_s

1837

C₆H₁₀

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

¹A_g

C_2h

1838

C₆H₁₀

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

¹A^'

C_s

1839

C₆H₁₀

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

¹A^'

C_s

1840

C₆H₁₀

2-Hexyne

¹A^'

C₁

1841

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1842

C₆H₁₀

cyclohexene

¹A

C₂

1843

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1844

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1845

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1846

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1847

C₆H₁₂

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

¹A

C_s

1848

C₆H₁₂

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

¹A_g

C_2h

1849

C₆H₁₂

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

¹A^'

C_s

1850

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1851

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1852

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1853

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1854

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1855

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1856

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1857

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1858

C₆H₁₂

3-methylenepentane

¹A

C₁

1859

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1860

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1861

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1862

C₆H₁₂

Cyclohexane

¹A

twist boat

1863

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1864

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1865

C₆H₁₂

hex-1-ene

¹A^'

C_s

1866

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1867

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1868

C₆H₁₄

Hexane

¹A_g

C_2h

1869

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1870

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1871

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1872

N₃P₃

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

1873

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1874

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1875

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1876

CH₃N₅

5-Aminotetrazole

¹A

C₁

1877

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1878

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1879

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1880

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1881

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1882

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1883

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1884

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1885

C₅H₅N

Pyridine

¹A₁

C_2v

1886

B₃N₃H₆

borazine

¹A₁^'

D_3h

1887

C₆H₆

Fulvene

¹A₁

C_2v

1888

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1889

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1890

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1891

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1892

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1893

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1894

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1895

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1896

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1897

C₅H₉N

Pentanenitrile

¹A^'

C_s

1898

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1899

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1900

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1901

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1902

C₅H₁₁N

Piperidine

¹A^'

NH axial

1903

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1904

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1905

C₂O₄^--

oxalate anion

¹A_g

D_2h

1906

C₂O₄^--

oxalate anion

¹A₁

D_2d

1907

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1908

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1909

C₃H₂O₃

vinylene carbonate

1910

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1911

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1912

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1913

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1914

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1915

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1916

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1917

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1918

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1919

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1920

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1921

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1922

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1923

C₄H₅NS

4-Methylthiazole

¹A

C₁

1924

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1925

C₅H₆O

2H-Pyran

1926

C₅H₆O

2-methylfuran

¹A

C₁

1927

C₅H₆O

2-methylfuran

¹A^'

C_s

1928

C₅H₆O

3-Methylfuran

¹A^'

C_s

1929

C₅H₆O

Pentadienal

1930

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1931

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1932

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1933

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1934

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1935

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1936

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1937

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1938

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1939

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1940

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1941

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1942

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1943

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1944

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1945

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1946

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1947

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1948

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1949

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1950

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1951

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1952

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1953

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1954

C₄H₇NO

Methacrylamide

¹A

C₁

1955

C₄H₇NO

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

¹A^'

C₁

1956

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1957

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1958

C₃H₇ONO

Propyl nitrite

¹A

C₁

1959

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1960

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1961

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1962

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1963

NH₂COOC₂H₅

Urethane

¹A

C₁

1964

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1965

C₅H₈O

Cyclopentanone

¹A

C₂

1966

C₅H₈O

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

¹A

C₁

1967

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1968

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1969

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1970

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1971

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1972

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1973

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1974

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1975

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1976

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1977

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1978

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1979

C₄H₉NO

Butanamide

¹A

C₁

1980

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1981

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1982

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1983

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1984

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1985

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1986

C₅H₁₀O

Cyclopentanol

¹A

C₁

1987

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1988

C₅H₁₀O

Pentanal

¹A^'

C₁

1989

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1990

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1991

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1992

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1993

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1994

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1995

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1996

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1997

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1998

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1999

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2000

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2001

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2002

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2003

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2004

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2005

C₅H₁₂O

2-Pentanol

¹A

C₁

2006

C₅H₁₂O

3-Pentanol

¹A

C₁

2007

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2008

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2009

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2010

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2011

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2012

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2013

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2014

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2015

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2016

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2017

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2018

C₅H₁₂S

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

¹A^'

C₁

2019

C₄F₂

difluorobutadiyne

2020

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2021

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2022

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

2023

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2024

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2025

C₂ClF₃

Ethene, chlorotrifluoro-

2026

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2027

CFClCClF

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

¹A_G

C_2h

2028

CFClCFCl

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

¹A₁

C_2v

2029

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2030

C₂Br₄

tetrabromoethene

2031

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2032

SiF₅^-

silicon pentafluoride anion

2033

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2034

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2035

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2036

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2037

SF₅

Sulfur pentafluoride

²A₁

C_4v

2038

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2039

BrF₅

bromine pentafluoride

¹A₁

C_4v

2040

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2041

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2042

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2043

CHFClCHClF

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

¹A_G

C_i

2044

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2045

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2046

CHFClCHFCl

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

¹A

C₂

2047

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2048

CHCl₂CHCl₂

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

2049

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2050

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2051

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2052

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2053

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2054

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2055

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2056

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2057

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2058

C₄H₈Cl₂

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

¹A_g

C_i

2059

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2060

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2061

C₄H₈O₂

Butanoic acid

¹A

C₁

2062

C₆H₅CH₂

benzyl radical

²B₁

C_s

2063

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2064

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2065

C₆H₅CH₃

toluene

¹A^'

C_s

2066

C₇H₈

Norbornadiene

¹A₁

C_2v

2067

C₇H₁₂

Norbornane

¹A₁

C_2v

2068

C₇H₁₆

2-methylhexane

¹A

C₁

2069

C₇H₁₆

3-methylhexane

¹A

C₁

2070

C₇H₁₆

3-methylhexane

2071

C₇H₁₆

heptane

¹A₁

C_2v

2072

CH(CN)₃

tricyanomethane

2073

HN=C=C(CN)₂

Dicyanoketenimine

2074

C₆H₇N

2-Methylpyridine

¹A^'

C_s

2075

C₆H₅NH₂

aniline

¹A^'

C_s

2076

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2077

N₂O₅

Dinitrogen pentoxide

C₂

2078

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2079

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2080

C₅H₄O₂

furfural

¹A^'

OCCO cis

2081

C₅H₄O₂

furfural

¹A^'

OCCO trans

2082

C₆H₅O

phenoxy radical

²B₁

C_2v

2083

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2084

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2085

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2086

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2087

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2088

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2089

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2090

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2091

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2092

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2093

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2094

C₆H₅OH

phenol

¹A^'

C_s

2095

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2096

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2097

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2098

C₅H₈O₂

Acetylacetone

¹A

C₂

2099

C₇H₁₀

Norbornene

2100

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2101

C₆H₁₂O

Oxepane

2102

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2103

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2104

F₂CCCF₂

tetrafluoroallene

2105

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2106

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2107

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

2108

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2109

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2110

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2111

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2112

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2113

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2114

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

2115

CF₃CHCl₂

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

¹A^'

C_s

2116

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2117

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2118

C₆H₅Br

bromobenzene

¹A₁

C_2v

2119

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2120

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2121

C₈H₆

Pentalene

¹A_g

C_2h

2122

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2123

C₈H₈

cubane

¹A_1G

O_h

2124

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2125

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2126

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2127

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2128

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2129

C₈H₁₆

cyclooctane

¹A₁

D_4d

2130

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2131

C₈H₁₈

Octane

¹A_G

C_2h

2132

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2133

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2134

S₄N₄

Tetrasulfur tetranitride

2135

S₈

Octasulfur

¹A₁

D_4d

2136

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2137

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2138

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2139

C₆H₅OCH₃

Anisole

¹A^'

C_s

2140

C₅H₉NO₂

Proline

¹A

C₁

2141

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2142

C₆H₁₂O₂

Hexanoic acid

2143

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2144

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2145

CF₂ClCF₂Cl

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

¹A_g

C_2h

2146

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

2147

CF₂ClCFCl₂

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

¹A

C₁

2148

CF₂ClCFCl₂

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

2149

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2150

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2151

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2152

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2153

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2154

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2155

C₆H₄Cl₂

1,4-dichlorobenzene

2156

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2157

C₉H₈

Indene

¹A^'

C_s

2158

C₉H₈

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

¹A₁

D_2d

2159

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2160

C₉H₂₀

Nonane

¹A₁

C_2v

2161

C(CN)₄

tetracyanomethane

¹A₁

T_d

2162

C₅H₄N₄

purine

¹A

C_s

2163

C₈H₇N

Indole

¹A^'

C_s

2164

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2165

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2166

C₆H₅COOH

benzoic acid

¹A^'

C_s

2167

CH₃COC₆H₅

acetophenone

¹A

C₁

2168

CH₃COC₆H₅

acetophenone

¹A^'

C_s

2169

C₃Cl₃N₃

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

¹A₁^'

D_3h

2170

C₃F₆

hexafluoropropene

2171

C₈H₁₈O

1-Octanol

2172

C₁₀H₈

Azulene

¹A₁

C_2v

2173

C₁₀H₈

naphthalene

¹A_g

D_2h

2174

C₁₀H₁₀

bullvalene

2175

C₁₀H₁₆

adamantane

¹A₁

T_d

2176

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2177

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2178

C₁₀H₂₂

Decane

¹A_G

C_2h

2179

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2180

C₄F₆

perfluorobutadiene

¹A

C₂

2181

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2182

C₃F₈

perfluoropropane

¹A₁

C_2v

2183

Fe(CO)₅

Iron pentacarbonyl

¹A₁

C_4v

2184

Fe(CO)₅

Iron pentacarbonyl

¹A₁^'

D_3h

2185

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2186

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2187

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2188

C₁₂H₈

biphenylene

¹A_g

D_2h

2189

C₁₂H₁₀

biphenyl

¹A

D₂

2190

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2191

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2192

S₂F₁₀

disulphur decafluoride

2193

C₁₃H₁₀

Fluorene

2194

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2195

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2196

C₁₄H₁₄

Bibenzyl

¹A

C₂

2197

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2198

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2199

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2200

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2201

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	K	Potassium atom	k
4	K^-	Potassium atom anion	k-
5	K⁺	Potassium atom cation	k+
6	KH	Potassium hydride	kh
7	KH⁺	Potassium hydrogen cation	kh+
8	BH₂^-	boron dihydride anion	bh2-
9	Ti^-	Titanium atom anion	ti-
10	Ti⁺	Titanium atom cation	ti+
11	Sn	Tin atom	sn
12	Sn⁺	Tin cation	sn+
13	SnH₄	Stannane	snh4
14	Sb	Antimony atom	sb
15	SbH	Antimony monohydride	sbh
16	AsH₂⁺	Arsenic dihydride cation	ash2+
17	SbH₃	Stibine	sbh3
18	Cr	Chromium atom	cr
19	Te	Tellurium atom	te
20	Te⁺	Tellurium atom cation	te+
21	TeH	Telluryl radical	teh
22	H₂Te	Hydrogen Telluride	h2te
23	Mn	Manganese atom	mn
24	I	Iodine atom	iodine
25	I^-	Iodine atom anion	iodine-
26	I⁺	Iodine atom cation	iodine+
27	HI	Hydrogen iodide	hi
28	HI⁺	Hydrogen iodide cation	hi+
29	H₂I⁺	Iodonium	h2i+
30	Fe	Iron atom	fe
31	Xe	Xenon atom	xe
32	XeH⁺	Xenon, protonated	xeh+
33	Co	Cobalt atom	cobalt
34	Ni	Nickel atom	ni
35	LiK	Lithium Potassium	lik
36	NaK	Sodium Potassium	nak
37	NaK⁺	Sodium Potassium diatomic cation	nak+
38	K₂	Potassium diatomic	k2
39	LiBH₄	Lithium borohydride	libh4
40	Al₂H₆	dialane	al2h6
41	LiC	Lithium Carbide	lic
42	C₂H₅^-	Ethyl anion	c2h5-
43	GaN	Gallium mononitride	gan
44	TiN	Titanium mononitride	tin
45	AsP	Arsenic monophosphide	asp
46	SbN	Antimony nitride	sbn
47	HCNH⁺	N-protonated HCN	hcnh+
48	KO	Potassium monoxide	ko
49	KO⁺	Potassium monoxide cation	ko+
50	TeO	Tellurium monoxide	teo
51	Te₂	Tellurium diatomic	te2
52	KOH	Potassium hydroxide	koh
53	HNS^-	Sulfur imide anion	hns-
54	KF	Potassium Fluoride	kf
55	KCl	Potassium Chloride	kcl
56	KBr	Potassium Bromide	kbr
57	LiI	Lithium Iodide	lii
58	NaI	Sodium Iodide	nai
59	KI	Potassium Iodide	ki
60	ZnF⁺	Zinc monofluoride cation	znf+
61	BBr	Boron monobromide	bbr
62	AlI	Aluminum monoiodide	ali
63	NBr	nitrogen monobromide	nbr
64	SbF	Antimony monofluoride	sbf
65	SbCl	Antimony monochloride	sbcl
66	BrO^-	Bromine monoxide anion	bro-
67	IO	Iodine monoxide	io
68	IF	Iodine monofluoride	if
69	ICl	Iodine monochloride	icl
70	IBr	Iodine monobromide	ibr
71	I₂	Iodine diatomic	i2
72	I₂⁺	Iodine diatomic cation	i2+
73	HOBr⁺	Hypobromous acid cation	hobr+
74	HOI	Hypoiodous acid	hoi
75	FHF	Hydrogen difluoride	fhf
76	CD₃F	methylfluoride-d3	cd3f
77	CH₃I	methyl iodide	ch3i
78	SiH₃I	Silyl Iodide	sih3i
79	CH₃CHCH	1-propenyl radical	ch3chch
80	KCN	Potassium cyanide	kcn
81	CuCN	Copper cyanide	cucn
82	HCNN	diazomethyl radical	hcnn
83	CH₃CHN	methylmethaniminyl radical	ch3chn
84	NH₂BHNH₂	diaminoborane	nh2bhnh2
85	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
86	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
87	GeS₂	Germanium disulfide	ges2
88	SCTe	Carbon sulfide Telluride	scte
89	TeO₂	Tellurium Dioxide	teo2
90	CS₂H⁺	Carbon disulfide, protonated	cs2h+
91	HNNO	nitrosoazane	hnno
92	H₂CONH₂⁺	protonated formamide	h2conh2+
93	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
94	CH₂(OH)₂	methanediol	ch2o2h2
95	ICN	Cyanogen iodide	icn
96	INO	Nitrosyl iodide	ino
97	GeF₂	Germanium difluoride	gef2
98	I₃^-	triiodide	i3-
99	CH₂FI	fluoroiodomethane	ch2fi
100	CH₂ClI	chloroiodomethane	ch2cli
101	CH₂BrI	bromoiodomethane	ch2bri
102	CH₂I₂	Diiodomethane	ch2i2
103	C₂H₃I	Vinyl iodide	c2h3i
104	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
105	C₂H₅I	Ethyl iodide	c2h5i
106	KrF₂	Krypton difluoride	krf2
107	XeF₂	Xenon difluoride	xef2
108	CH₃CHCHCH₂	methylallyl radical	c4h7
109	B(CH₃)₃	trimethylborane	bme3
110	C₃H₇N	Azetidine	azet
111	Li₂O₂	dilithium dioxide	li2o2
112	K₂O₂	dipotassium dioxide	k2o2
113	TeO₃	Tellurium trioxide	teo3
114	C₂H₂CO	cyclopropenone	c2h2co
115	HCCCHO	2-propynal	hcccho
116	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
117	H₂CS₃	thiocarbonic acid	h2cs3
118	CH₃COCH₃^-	acetone anion	ch3coch3-
119	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
120	Na₂F₂	Sodium Fluoride Dimer	na2f2
121	Cl₂CS	Thiophosgene	cl2cs
122	AlBr₃	Aluminum Bromide	albr3
123	ClO₃	Chlorine trioxide	clo3
124	BrO₃^-	Bromate anion	bro3-
125	SbF₃	Antimony Trifluoride	sbf3
126	SbCl₃	Antimony Trichloride	sbcl3
127	AsBr₃	Arsenic tribromide	asbr3
128	NI₃	Nitrogen triiodide	ni3
129	PI₃	Phosphorus triiodide	pi3
130	IF₃	iodone trifluoride	if3
131	CHF₂I	difluoroiodomethane	chf2i
132	CHFClI	fluorochloroiodomethane	chfcli
133	CHCl₂I	dichloroiodomethane	chcl2i
134	CHI₃	Iodoform	chi3
135	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
136	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
137	CH₂CFCH₃	2-fluoropropene	2fpro
138	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
139	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
140	C₂H₃N₃	1H-1,2,4-Triazole	c288880
141	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
142	HSO₄^-	bisulfate anion	hso4-
143	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
144	C₄H₄O⁺	Furan cation	furan+
145	C₃H₄O₂	Methyl glyoxal	megly
146	HOCHCCHOH	allenediol	aldiol
147	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
148	CH₃CH₂COOH	Propanoic Acid	propanoic
149	C₄H₈O	Furan, tetrahydro-	thf
150	C₄H₁₀O⁺	1-Butanol cation	butanol1+
151	CCl₄⁺	Carbon tetrachloride cation	ccl4+
152	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
153	CF₃I	trifluoroiodomethane	cf3i
154	CCl₃I	trichloroiodomethane	ccl3i
155	CFClBrI	fluorochlorobromoiodomethane	cfclbri
156	CF₂I₂	difluorodiiodomethane	cf2i2
157	CCl₂I₂	dichlorodiiodomethane	ccl2i2
158	CBr₃I	tribromoiododmethane	cbr3i
159	CI₄	tetraiodomethane	ci4
160	SiI₄	silicon tetraiodide	sii4
161	CHClCCHCl	1,3-dichloroallene	chclcchcl
162	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
163	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
164	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
165	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
166	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
167	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
168	C₄H₉F	1-fluorobutane	butaf1
169	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
170	XeF₄	Xenon tetrafluoride	xef4
171	C₆H₅^-	phenyl anion	phenyl-
172	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
173	C₆H₆⁺	Benzene cation	c6h6+
174	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
175	C₆H₁₂	(E)-hex-3-ene	e3hexene
176	C₆H₁₂	(Z)-hex-3-ene	z3hexene
177	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
178	C₅H₅N	E-2,4-pentadienenitrile	bdcn
179	Li₂CO₃	Lithium Carbonate	li2co3
180	Na₂CO₃	Sodium Carbonate	na2co3
181	C₄H₄O₂	2(5H)-Furanone	furanone
182	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
183	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
184	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
185	C₂FCl₃	fluorotrichloroethene	c2fcl3
186	SbCl₅	Antimony pentachloride	sbcl5
187	IF₅	pentafluoroiodine	if5
188	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
189	CF₃COOH	trifluoroacetic acid	cf3cooh
190	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
191	C₇H₈	cycloheptatriene	cht
192	C₇H₈	Quadricyclane	qucy
193	C₇H₁₄	cycloheptane	c7h14
194	C₆H₁₃N	2-Methylpiperidine	pip2m
195	C₆H₁₃N	cyclohexanamine	cham
196	C₆H₁₅N	triethylamine	tea
197	C₆H₅SH	Benzenethiol	phsh
198	C₄H₈O₂S	Sulfolane	sulfolane
199	CH(C₂H₃)₃	trivinyl methane	tvm
200	C₆H₁₂O	hexanal	c6h12o
201	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
202	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
203	C₈H₆	Calicene	calicene
204	CH₃C₆H₄CH₃	paraxylene	pxylene
205	C₆H₅CN	phenyl cyanide	phcn
206	C₄O₄^--	squarate dianion	c4o4--
207	C₆H₁₂O₂	Methyl pivalate	c598981
208	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
209	IF₇	Iodine heptafluoride	if7
210	C₆H₄F₂	metadifluorobenzene	mdfb
211	C₆H₃F₃	Benzene trifluoride 123	bzf3a
212	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
213	C₁₂H₁₀	Heptalene	heptalene
214	C₁₈H₁₂	Tetracene	tetracene
215	C₂₄H₁₂	Coronene	coronene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

BH₂^-

boron dihydride anion

bh2-

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

AsH₂⁺

Arsenic dihydride cation

ash2+

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+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

LiBH₄

Lithium borohydride

libh4

Al₂H₆

dialane

al2h6

LiC

Lithium Carbide

lic

C₂H₅^-

Ethyl anion

c2h5-

GaN

Gallium mononitride

gan

TiN

Titanium mononitride

tin

AsP

Arsenic monophosphide

asp

SbN

Antimony nitride

sbn

HCNH⁺

N-protonated HCN

hcnh+

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

HNS^-

Sulfur imide anion

hns-

Potassium Fluoride

KCl

Potassium Chloride

kcl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF⁺

Zinc monofluoride cation

znf+

BBr

Boron monobromide

bbr

AlI

Aluminum monoiodide

ali

NBr

nitrogen monobromide

nbr

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

BrO^-

Bromine monoxide anion

bro-

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOBr⁺

Hypobromous acid cation

hobr+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

CD₃F

methylfluoride-d3

cd3f

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

CH₃CHCH

1-propenyl radical

ch3chch

KCN

Potassium cyanide

kcn

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

CH₃CHN

methylmethaniminyl radical

ch3chn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

GeS₂

Germanium disulfide

ges2

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

H₂CONH₂⁺

protonated formamide

h2conh2+

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CH₂(OH)₂

methanediol

ch2o2h2

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

GeF₂

Germanium difluoride

gef2

I₃^-

triiodide

i3-

CH₂FI

fluoroiodomethane

ch2fi

100

CH₂ClI

chloroiodomethane

ch2cli

101

CH₂BrI

bromoiodomethane

ch2bri

102

CH₂I₂

Diiodomethane

ch2i2

103

C₂H₃I

Vinyl iodide

c2h3i

104

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

105

C₂H₅I

Ethyl iodide

c2h5i

106

KrF₂

Krypton difluoride

krf2

107

XeF₂

Xenon difluoride

xef2

108

CH₃CHCHCH₂

methylallyl radical

c4h7

109

B(CH₃)₃

trimethylborane

bme3

110

C₃H₇N

Azetidine

azet

111

Li₂O₂

dilithium dioxide

li2o2

112

K₂O₂

dipotassium dioxide

k2o2

113

TeO₃

Tellurium trioxide

teo3

114

C₂H₂CO

cyclopropenone

c2h2co

115

HCCCHO

2-propynal

hcccho

116

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

117

H₂CS₃

thiocarbonic acid

h2cs3

118

CH₃COCH₃^-

acetone anion

ch3coch3-

119

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

120

Na₂F₂

Sodium Fluoride Dimer

na2f2

121

Cl₂CS

Thiophosgene

cl2cs

122

AlBr₃

Aluminum Bromide

albr3

123

ClO₃

Chlorine trioxide

clo3

124

BrO₃^-

Bromate anion

bro3-

125

SbF₃

Antimony Trifluoride

sbf3

126

SbCl₃

Antimony Trichloride

sbcl3

127

AsBr₃

Arsenic tribromide

asbr3

128

NI₃

Nitrogen triiodide

ni3

129

PI₃

Phosphorus triiodide

pi3

130

IF₃

iodone trifluoride

if3

131

CHF₂I

difluoroiodomethane

chf2i

132

CHFClI

fluorochloroiodomethane

chfcli

133

CHCl₂I

dichloroiodomethane

chcl2i

134

CHI₃

Iodoform

chi3

135

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

136

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

137

CH₂CFCH₃

2-fluoropropene

2fpro

138

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

139

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

140

C₂H₃N₃

1H-1,2,4-Triazole

c288880

141

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

142

HSO₄^-

bisulfate anion

hso4-

143

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

144

C₄H₄O⁺

Furan cation

furan+

145

C₃H₄O₂

Methyl glyoxal

megly

146

HOCHCCHOH

allenediol

aldiol

147

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

148

CH₃CH₂COOH

Propanoic Acid

propanoic

149

C₄H₈O

Furan, tetrahydro-

thf

150

C₄H₁₀O⁺

1-Butanol cation

butanol1+

151

CCl₄⁺

Carbon tetrachloride cation

ccl4+

152

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

153

CF₃I

trifluoroiodomethane

cf3i

154

CCl₃I

trichloroiodomethane

ccl3i

155

CFClBrI

fluorochlorobromoiodomethane

cfclbri

156

CF₂I₂

difluorodiiodomethane

cf2i2

157

CCl₂I₂

dichlorodiiodomethane

ccl2i2

158

CBr₃I

tribromoiododmethane

cbr3i

159

CI₄

tetraiodomethane

ci4

160

SiI₄

silicon tetraiodide

sii4

161

CHClCCHCl

1,3-dichloroallene

chclcchcl

162

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

163

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

164

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

165

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

166

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

167

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

168

C₄H₉F

1-fluorobutane

butaf1

169

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

170

XeF₄

Xenon tetrafluoride

xef4

171

C₆H₅^-

phenyl anion

phenyl-

172

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

173

C₆H₆⁺

Benzene cation

c6h6+

174

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

175

C₆H₁₂

(E)-hex-3-ene

e3hexene

176

C₆H₁₂

(Z)-hex-3-ene

z3hexene

177

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

178

C₅H₅N

E-2,4-pentadienenitrile

bdcn

179

Li₂CO₃

Lithium Carbonate

li2co3

180

Na₂CO₃

Sodium Carbonate

na2co3

181

C₄H₄O₂

2(5H)-Furanone

furanone

182

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

183

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

184

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

185

C₂FCl₃

fluorotrichloroethene

c2fcl3

186

SbCl₅

Antimony pentachloride

sbcl5

187

IF₅

pentafluoroiodine

if5

188

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

189

CF₃COOH

trifluoroacetic acid

cf3cooh

190

C₄H₈Cl₂

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

c2211678

191

C₇H₈

cycloheptatriene

cht

192

C₇H₈

Quadricyclane

qucy

193

C₇H₁₄

cycloheptane

c7h14

194

C₆H₁₃N

2-Methylpiperidine

pip2m

195

C₆H₁₃N

cyclohexanamine

cham

196

C₆H₁₅N

triethylamine

tea

197

C₆H₅SH

Benzenethiol

phsh

198

C₄H₈O₂S

Sulfolane

sulfolane

199

CH(C₂H₃)₃

trivinyl methane

tvm

200

C₆H₁₂O

hexanal

c6h12o

201

CHCl₂CClF₂

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

chcl2cclf2

202

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

203

C₈H₆

Calicene

calicene

204

CH₃C₆H₄CH₃

paraxylene

pxylene

205

C₆H₅CN

phenyl cyanide

phcn

206

C₄O₄^--

squarate dianion

c4o4--

207

C₆H₁₂O₂

Methyl pivalate

c598981

208

CF₃CCl₃

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

cf3ccl3

209

IF₇

Iodine heptafluoride

if7

210

C₆H₄F₂

metadifluorobenzene

mdfb

211

C₆H₃F₃

Benzene trifluoride 123

bzf3a

212

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

213

C₁₂H₁₀

Heptalene

heptalene

214

C₁₈H₁₂

Tetracene

tetracene

215

C₂₄H₁₂

Coronene

coronene

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