CCCBDB List of Species with completed calculations

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List of which calculations are completed at HSEh1PBE /6-31+G**

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	D₂	Deuterium diatomic	¹Σ_g	D_∞h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	HD	Deuterium hydride	¹Σ_g	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He⁺	Helium atom cation	²S	K_h
12	HeH	Helium hydride	²Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
14	Li	Lithium atom	²S	K_h
15	Li^-	Lithium atom anion	¹S	K_h
16	Li⁺	Lithium atom cation	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	K	Potassium atom	²S	K_h
20	Cu	Copper atom	²S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	KH	Potassium hydride	¹Σ	C_∞v
28	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
29	CuH	Copper monohydride	¹Σ	C_∞v
30	Be	Beryllium atom	¹S	K_h
31	Be⁺	Beryllium atom cation	²S	K_h
32	Mg	Magnesium atom	¹S	K_h
33	Mg⁺	Magnesium atom cation	²S	K_h
34	Ca	Calcium atom	¹S	K_h
35	Zn	Zinc atom	¹S	K_h
36	BeH	beryllium monohydride	²Σ	C_∞v
37	BeH^-	berylium monohydride anion	¹Σ	C_∞v
38	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
39	MgH	magnesium monohydride	²Σ	C_∞v
40	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
41	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
42	CaH	Calcium monohydride	²Σ	C_∞v
43	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
44	TiH	Titanium monohydride	⁴Φ	C_∞v
45	ZnH	Zinc monohydride	²Σ	C_∞v
46	ZnH⁺	Zinc, protonated
47	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
48	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
49	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
50	BeH₂⁺	Beryllium dihydride cation
51	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
52	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
53	B	Boron atom	²P	K_h
54	B	Boron atom	⁴P	K_h
55	B⁺	Boron atom cation	¹S	K_h
56	Al	Aluminum atom	²P	K_h
57	Al^-	Aluminum atom anion	³P	K_h
58	Al⁺	Aluminum atom cation	¹S	K_h
59	Sc	Scandium atom	²D	K_h
60	Sc⁺	Scandium cation	³D	K_h
61	Ga	Gallium atom	²P
62	Ga^-	Gallium atom anion	³P	O_h
63	Ga⁺	Gallium atom cation	¹S
64	BH	Boron monohydride	¹Σ	C_∞v
65	BH	Boron monohydride	³Π	C_∞v
66	BH^-	boron monohydride anion	²Π	C_∞v
67	BH^-	boron monohydride anion	⁴Σ	C_∞v
68	BH⁺	boron monohydride cation	²Σ	C_∞v
69	AlH	aluminum monohydride	¹Σ	C_∞v
70	AlH^-	aluminum monohydride anion	²Π	C_∞v
71	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
72	ScH	Scandium monohydride	¹Σ	C_∞v
73	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
74	GaH	Gallium monohydride	¹Σ	C_∞v
75	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
76	BH₂	boron dihydride	²A₁	C_2v
77	BH₂^-	boron dihydride anion	³B₁	C_2v
78	BH₂^-	boron dihydride anion	¹A₁	C_2v
79	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
80	AlH₂	aluminum dihydride	²A₁	C_2v
81	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
82	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
83	BH₃	boron trihydride	¹A₁^'	D_3h
84	BH₃⁺	boron trihydride cation	²B₂	C_2v
85	BH₃⁺	boron trihydride cation		C_2v
86	AlH₃	aluminum trihydride	¹A₁^'	D_3h
87	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
88	AlH₃^-	aluminum trihydride anion		C_3v
89	AlH₃⁺	aluminum trihydride cation	²E	D_3h
90	ScH₃	Scandium trihydride	¹A₁^'	D_3h
91	ScH₃	Scandium trihydride	¹A₁	C_3v
92	GaH₃	Gallium trihydride	¹A₁^'	D_3h
93	BH₄	borohydride	²B₂	C_2v
94	BH₄^-	borohydride anion	¹A₁	T_d
95	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
96	C	Carbon atom	³P₀	K_h
97	C	Carbon atom	³P₁	K_h
98	C^-	Carbon atom anion	²D	K_h
99	C⁺	Carbon atom cation	²P	K_h
100	Si	Silicon atom	³P	K_h
101	Si	Silicon atom	¹S	K_h
102	Si^-	Silicon atom anion	⁴S	K_h
103	Si⁺	Silicon atom cation	²P	K_h
104	Ti	Titanium atom	³F	K_h
105	Ge	Germanium atom	³P	K_h
106	Ge^-	Germanium anion	⁴S	K_h
107	Ge⁺	Germanium cation	²P	K_h
108	CH	Methylidyne	²Π_1/2	C_∞v
109	CH^-	methylidyne anion	³Σ	C_∞v
110	SiH	Silylidyne	²Π	C_∞v
111	SiH^-	silicon monohydride anion	³Σ	C_∞v
112	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
113	GeH	germylidene	²Π	C_∞v
114	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
115	CH₂	Methylene	³B₁	C_2v
116	CH₂	Methylene	³Σ_G	D_∞h
117	CH₂	Methylene	¹A₁	C_2v
118	CH₂^-	methylene anion	²B₁	C_2v
119	CH₂⁺	methylene cation	²A₁	C_2v
120	CH₂⁺	methylene cation	²Π	D_∞h
121	SiH₂	silicon dihydride	¹A₁	C_2v
122	SiH₂	silicon dihydride	³B₁	C_2v
123	SiH₂^-	silicon dihydride anion	²B₁	C_2v
124	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
125	GeH₂	germylene	¹A₁	C_2v
126	GeH₂^-	germylene anion	²B₁	C_2v
127	CH₃	Methyl radical	²A₁	D_3h
128	CH₃^-	methyl anion	¹A₁	C_3v
129	CH₃⁺	methyl cation	¹A₁^'	D_3h
130	SiH₃	Silyl radical	²A₁	C_3v
131	SiH₃^-	Silyl anion	¹A₁	C_3v
132	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
133	GeH₃	Germyl radical	²A₁	C_3v
134	GeH₃⁺	germyl cation	¹A₁^'	D_3h
135	CD₄	methane-d4	¹A₁	T_d
136	CH₂D₂	methane-d2	¹A₁	C_2v
137	CH₃D	methane-d	¹A₁	C_3v
138	CH₄	Methane	¹A₁	T_d
139	CH₄^-	Methane anion	²A₁	T_d
140	CH₄^-	Methane anion	²A₁	C_3v
141	CH₄⁺	Methane cation	²B₁	C_2v
142	CHD₃	methane-d3	¹A₁	C_3v
143	SiH₂D₂	silane-d2
144	SiH₄	Silane	¹A₁	T_d
145	SiH₄⁺	Silane cation	²B₁	C_2v
146	GeH₄	Germane	¹A₁	T_d
147	SiH₅⁺	Silane, protonated
148	N	Nitrogen atom	⁴S	K_h
149	N	Nitrogen atom	²D	K_h
150	N⁺	Nitrogen atom cation	³P	K_h
151	P	Phosphorus atom	⁴S	K_h
152	V	Vanadium atom	⁴F	K_h
153	V⁺	Vanadium atom cation	⁵D	K_h
154	As	Arsenic atomic	⁴S	K_h
155	As^-	Arsenic anion	³P	K_h
156	As⁺	Arsenic cation	³P	K_h
157	NH	Imidogen	³Σ^-	C_∞v
158	NH^-	Imidogen anion	²Π	C_∞v
159	NH⁺	imidogen cation	²Π	C_∞v
160	PH	phosphorus monohydride	³Σ^-	C_∞v
161	PH	phosphorus monohydride	¹Δ	C_∞v
162	PH^-	phosphorus monohydride anion	²Π	C_∞v
163	PH⁺	phosphorus monohydride cation	²Π	C_∞v
164	AsH	Arsenic monohydride	³Σ	C_∞v
165	AsH	Arsenic monohydride	¹Σ	C_∞v
166	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
167	ND₂	Amidogen-d2	²B₁	C_2v
168	NH₂	Amino radical	²B₁	C_2v
169	NH₂^-	amino anion	¹A₁	C_2v
170	NH₂⁺	Amino cation	³B₁	C_2v
171	NH₂⁺	Amino cation	¹A₁	C_2v
172	PH₂	Phosphino radical	²B₁	C_2v
173	PH₂^-	Phosphino anion	¹A₁	C_2v
174	PH₂⁺	Phosphino cation	¹A₁	C_2v
175	AsH₂	Arsenic dihydride	²A₁	C_2v
176	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
177	ND₃	Ammonia-d3	¹A₁	C_3v
178	NH₃	Ammonia	¹A₁	C_3v
179	NH₃^-	Ammonia anion	²A₁	C_3v
180	NH₃⁺	ammonia cation	²A₂^"	D_3h
181	PH₃	Phosphine	¹A₁	C_3v
182	PH₃⁺	Phosphine cation	²A₁	C_3v
183	AsH₃	Arsine	¹A₁	C_3v
184	AsH₃⁺	Arsine cation	²A₁	C_3v
185	AsH₄⁺	Arsonium
186	NH₄	Ammonium radical
187	NH₄⁺	ammonium cation	¹A₁	T_d
188	PH₄	Phosphoranyl radical
189	PH₄⁺	phosphonium cation
190	O	Oxygen atom	³S	K_h
191	O⁺	Oxygen atom cation	⁴S	K_h
192	S	Sulfur atom	³P	K_h
193	S	Sulfur atom
194	S^-	Sulfur atom anion	²P	K_h
195	S⁺	Sulfur atom cation	⁴S	K_h
196	Se	Selenium atom	³P	K_h
197	Se^-	Selenium atom anion	²P	K_h
198	Se⁺	Selenium atom cation	⁴S	K_h
199	DO	Hydroxyl-d	²Π	C_∞v
200	OH	Hydroxyl radical	²Π	C_∞v
201	OH^-	hydroxide anion	¹Σ	C_∞v
202	OH⁺	hydoxyl cation	³Σ	C_∞v
203	DS	Mercapto-d	²Π	C_∞v
204	HS	Mercapto radical	²Π	C_∞v
205	HS^-	mercapto anion	¹Σ	C_∞v
206	HS⁺	sulfur monohydride cation	³Σ	C_∞v
207	CrH	Chromium hydride	⁶Σ	C_∞v
208	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
209	HSe	Selenium monohydride	²Π	C_∞v
210	HSe^-	selenium monohydride anion	¹Σ	C_∞v
211	HSe⁺	selenium monohydride cation	³Σ	C_∞v
212	D₂O	Deuterium oxide	¹A₁	C_2v
213	H₂O	Water	¹A₁	C_2v
214	H₂O^-	water anion	²A₁	C_2v
215	H₂O^-	water anion	²A^'	C_s
216	H₂O⁺	water cation	²B₁	C_2v
217	HDO	Water-d1	¹A₁	C_2v
218	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
219	H₂S	Hydrogen sulfide	¹A₁	C_2v
220	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
221	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
222	H₂Se	Hydrogen selenide	¹A₁	C_2v
223	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
224	H₃O⁺	hydronium cation	¹A₁	C_3v
225	H₃S⁺	Sulfonium cation	¹A₁	C_3v
226	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
227	F	Fluorine atom	²P	K_h
228	F^-	Fluorine atom anion	¹S	K_h
229	F⁺	Fluorine atom cation	³S	K_h
230	F⁺	Fluorine atom cation	¹D	K_h
231	Cl	Chlorine atom	²P	K_h
232	Cl^-	Chlorine atom anion	¹S	K_h
233	Cl⁺	Chlorine atom cation	³P	K_h
234	Cl⁺	Chlorine atom cation	¹D	K_h
235	Br	Bromine atom	²P	K_h
236	Br^-	Bromine atom anion	¹S	K_h
237	Br⁺	Bromine atom cation	³P	K_h
238	DF	Hydrofluoric acid-d	¹Σ	C_∞v
239	HF	Hydrogen fluoride	¹Σ	C_∞v
240	HF^-	hydrogen fluoride anion	²Σ	C_∞v
241	HF⁺	hydrogen fluoride cation	²Π	C_∞v
242	DCl	Hydrochloric acid-d	¹Σ	C_∞v
243	HCl	Hydrogen chloride	¹Σ	C_∞v
244	HCl^-	hydrogen chloride anion	²Σ	C_∞v
245	HCl⁺	hydrogen chloride cation	²Π	C_∞v
246	HBr	hydrogen bromide	¹Σ	C_∞v
247	HBr^-	hydrogen bromide anion	²Σ	C_∞v
248	HBr⁺	hydrogen bromide cation	²Π	C_∞v
249	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
250	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
251	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
252	Ne	Neon atom	¹S	K_h
253	Ne	Neon atom
254	Ne⁺	Neon atom cation	²P	K_h
255	Ar	Argon atom	¹S	K_h
256	Fe	Iron atom	⁵D	K_h
257	Kr	Krypton atom	¹S	K_h
258	Kr⁺	Krypton cation	²P	K_h
259	HeLi⁺	Helium Lithium cation
260	NeH	neon hydrogen	²Σ	C_∞v
261	ArH⁺	Argon hydride cation	¹Σ	C_∞v
262	KrH⁺	Protonated Krypton	¹Σ	C_∞v
263	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
264	Li₂	Lithium diatomic	¹Σ_g	D_∞v
265	Li₂	Lithium diatomic	³Σ_u	D_∞v
266	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
267	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
268	NaLi	lithium sodium	¹Σ	C_∞v
269	NaLi^-	lithium sodium anion	²Σ	C_∞v
270	NaLi⁺	lithium sodium cation	²Σ	C_∞v
271	LiK	Lithium Potassium	¹Σ	C_∞v
272	Na₂	Sodium diatomic	¹Σ_g	D_∞h
273	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
274	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
275	NaK	Sodium Potassium	¹Σ	C_∞v
276	NaK⁺	Sodium Potassium diatomic cation		1
277	K₂	Potassium diatomic	¹Σ_g	D_∞h
278	Cu₂	Copper diatomic	¹Σ_g	D_∞h
279	LiBe	Lithium Beryllium	²Σ	C_∞v
280	LiMg	Lithium magnesium	²Σ	C_∞v
281	NaBe	Sodium Beryllium	²Σ	C_∞v
282	NaMg	Sodium Magnesium	²Σ	C_∞v
283	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
284	Be₂	Beryllium diatomic	³Π_g	D_∞h
285	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
286	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
287	BeMg	Beryllium Magnesium	¹Σ	C_∞v
288	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
289	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
290	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
291	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
292	LiB	Lithium boride	³Π	C_∞v
293	LiAl	Lithium Aluminum
294	NaAl	Sodium aluminum	¹Σ	C_∞v
295	BeB	Beryllium monoboride	²Π	C_∞v
296	B₂	Boron diatomic	³Σ_g	D_∞h
297	B₂	Boron diatomic	¹Σ_g	D_∞h
298	B₂	Boron diatomic	⁵Σ_u	D_∞h
299	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
300	B₂⁺	Boron diatomic cation	²Π	D_∞h
301	BAl	Boron Aluminum	³Σ	C_∞v
302	Al₂	Aluminum diatomic	³Σ_g	D_∞h
303	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
304	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
305	BGa	Boron Gallium	³Σ	C_∞v
306	AlGa	Aluminum Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	¹Σ	C_∞v
308	Ga₂	Gallium diatomic	³P_iu
309	HBBH	Diborane(2)	³Σ_G	D_∞h
310	LiBH₄	Lithium borohydride	¹A₁	C_3v
311	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
312	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
313	B₂H₆	Diborane	¹A_g	D_2h
314	B₂H₆⁺	Diborane cation
315	Al₂H₆	dialane	¹A_G	D_2h
316	Ga₂H₆	digallane	¹A_G	D_2h
317	LiC	Lithium Carbide	⁴Σ	C_∞v
318	BeC	Beryllium Carbide	³Σ^-	C_∞v
319	BeC	Beryllium Carbide
320	CaC	Calcium monocarbide
321	BC	boron monocarbide	⁴Σ^-	C_∞v
322	BC^-	boron monocarbide anion	³Π_u	C_∞v
323	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
324	BC⁺	boron monocarbide cation	³Σ	C_∞v
325	BC⁺	boron monocarbide cation	¹Σ	C_∞v
326	AlC	Aluminum carbide	⁴Σ	C_∞v
327	BSi	Boron silicide	⁴Σ	C_∞v
328	BSi	Boron silicide	²Σ	C_∞v
329	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
330	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
331	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
332	SiC	silicon monocarbide	³Σ	C_∞v
333	SiC	silicon monocarbide	¹Σ	C_∞v
334	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
335	SiC⁺	silicon monocarbide cation	²Π	C_∞v
336	Si₂	Silicon diatomic	³Σ_g	D_∞h
337	Si₂	Silicon diatomic	¹Σ_g	D_∞h
338	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
339	Si₂⁺	silcon diatomic cation	²Π	D_∞h
340	GeC	Germanium monocarbide	¹Σ	C_∞v
341	GeC	Germanium monocarbide
342	SiGe	Silicon Germanium
343	Ge₂	Germanium diatomic	³Σ_g	D_∞h
344	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
345	C₂H	Ethynyl radical	²Σ	C_∞v
346	C₂H	Ethynyl radical
347	C₂H^-	Ethynyl anion	¹Σ	C_∞v
348	C₂H⁺	Ethynyl cation	³Π	C_∞v
349	ZnCH₂	Zinc methylene	³B₁	C_2v
350	ZnCH₂	Zinc methylene	¹A₁	C_2v
351	ZnCH₂	Zinc methylene	¹A^'	C_s
352	C₂H₂	Acetylene	¹Σ_g	D_∞h
353	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
354	C₂H₂⁺	acetylene cation
355	CCH₂	vinylidene	³B₂	C_2v
356	H₂CC^-	vinylidene anion
357	HCCH^-	acetylene anion
358	HCCH^-	acetylene anion
359	Si₂H₂	disilyne
360	Si₂H₂	disilyne
361	Si₂H₂	disilyne
362	Si₂H₂	disilyne
363	CH₃Li	methyl lithium	¹A₁	C_3v
364	ZnCH₃	Zinc monomethyl	²A₁	C_3v
365	CH₂BH	methyleneborane	¹A₁	C_2v
366	C₂H₃	vinyl	²A^'	C_s
367	C₂H₃^-	vinyl anion	¹A^'	C_s
368	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
369	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
370	C₂H₄	Ethylene	¹A_g	D_2h
371	C₂H₄^-	Ethylene anion	²B_2g	D_2h
372	C₂H₄^-	Ethylene anion	²A_g	C_2h
373	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
374	C₂H₄⁺	Ethylene cation	²B₃	D₂
375	CH₃CH	methylmethylene	³A^"	C_s
376	CH₂SiH₂	silaethylene	¹A₁	C_2v
377	Si₂H₄	Disilene
378	Si₂H₄	Disilene
379	Si₂H₄	Disilene
380	CH₃BH₂	methylborane	¹A^'	C_s
381	C₂H₅^-	Ethyl anion	¹A^'	C_s
382	C₂H₆	Ethane	¹A_1g	D_3d
383	C₂H₆	Ethane	¹A₁^'	D_3h
384	C₂H₆⁺	ethane cation	²B_g	C_2h
385	C₂H₆⁺	ethane cation	²A_g	C_i
386	CH₃SiH₃	methyl silane	¹A₁	C₃
387	Si₂H₆	disilane	¹E_u	D_3d
388	GeH₃CH₃	methyl germane	¹A₁	C_3v
389	C₂H₇⁺	Ethane, protonated	¹A	C₂
390	LiN	Lithium Nitride	³Σ	C_∞v
391	LiP	Lithium monophosphide
392	LiP	Lithium monophosphide
393	BeN	Beryllium mononitride	⁴Σ	C_∞v
394	BeN	Beryllium mononitride	²Π	C_∞v
395	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
396	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
397	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
398	MgN	Magnesium Nitride
399	MgN	Magnesium Nitride
400	BN^-	boron nitride anion	²Σ	C_∞v
401	AlN^-	aluminum mononitride anion	²Σ	C_∞v
402	AlN⁺	aluminum mononitride cation	²Π	C_∞v
403	BP	Boron monophosphide	³Π	C_∞v
404	BP	Boron monophosphide	¹Σ	C_∞v
405	AlP	Aluminum monophosphide	³Σ	C_∞v
406	AlP	Aluminum monophosphide	³Π	C_∞v
407	AlP	Aluminum monophosphide	¹Σ	C_∞v
408	GaN	Gallium mononitride	³Π	C_∞v
409	GaN	Gallium mononitride	¹Σ	C_∞v
410	GaP	Gallium monophosphide	³Σ	C_∞v
411	GaP	Gallium monophosphide	¹Σ	C_∞v
412	GaAs	Gallium arsenide	³Π
413	GaAs	Gallium arsenide	¹Σ
414	BN	boron nitride	³Π	C_∞v
415	BN	boron nitride	¹Σ	C_∞v
416	BN⁺	boron nitride cation	²Π	C_∞v
417	AlN	Aluminum nitride	³Π_i	C_∞v
418	CN	Cyano radical	²Σ	C_∞v
419	CN^-	cyanide anion	¹Σ	C_∞v
420	CN⁺	Cyano cation	¹Σ	C_∞v
421	CP	Carbon monophosphide	²Σ	C_∞v
422	CP^-	carbon monophosphide anion	¹Σ	C_∞v
423	CP⁺	carbon monophosphide cation	³Σ	C_∞v
424	SiN	Silicon nitride	²Σ	C_∞v
425	SiN^-	silicon mononitride anion	¹Σ	C_∞v
426	SiN⁺	silicon mononitride cation	³Π	C_∞v
427	SiP	Silicon monophosphide	²Π	C_∞v
428	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
429	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
430	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
431	TiN	Titanium mononitride	²Σ	C_∞v
432	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
433	N₂	Nitrogen diatomic
434	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
435	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
436	PN	Phosphorus mononitride	¹Σ	C_∞v
437	PN^-	phosphorus nitride anion	²Π	C_∞v
438	PN⁺	phosphorus nitride cation	²Π	C_∞v
439	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
440	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
441	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
442	AsN	Arsenic mononitride	¹Σ	C_∞v
443	AsP	Arsenic monophosphide	¹Σ	C_∞v
444	HNB	hydrogen nitrogen boron	²Σ	C_∞v
445	HNC	hydrogen isocyanide	¹Σ	C_∞v
446	HCN	Hydrogen cyanide	¹Σ	C_∞v
447	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
448	HNC⁺	hydrogen isocyanide cation
449	HCP	Phosphaethyne	¹Σ	C_∞v
450	HCP⁺	Phosphaethyne cation
451	NNH	Dinitrogen monohydride	²A^'	C_s
452	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
453	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
454	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
455	LiNH₂	lithium amide
456	HBNH	Boranimine	¹Σ	C_∞v
457	CNH₂	Aminomethylidyne radical	²B₂	C_2v
458	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
459	HCNH	methyleneazane	²A^'	CS cis
460	HCNH	methyleneazane	²A^'	CS trans
461	H₂NN	Isodiazene
462	N₂H₂	(E)-diazene	¹A_g	C_2h
463	N₂H₂	(Z)-Diazene	¹A₁	C_2v
464	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
465	CH₂NH	Methanimine	¹A^'	C_s
466	CH₂NH⁺	Methanimine cation
467	CHNH₂	aminomethylene
468	CHNH₂⁺	Aminocarbene cation
469	CH₂PH	Phosphaethene	¹A^'	C_s
470	BH₂NH₂	Boranamine
471	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
472	N₂H₄	Hydrazine	¹A	C₂
473	N₂H₄⁺	hydrazine cation	²A_G	C_2h
474	P₂H₄	Diphosphine	¹A	C₂
475	CH₃NH₂	methyl amine	¹A^'	C_s
476	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
477	CH₃PH₂	Methyl phosphine	¹A^'	C_s
478	SiH₃NH₂	Silane, amino
479	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
480	BH₃PH₃	borane phosphine
481	BH₃NH₃	borane ammonia	¹A₁	C_3v
482	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
483	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
484	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
485	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
486	N₂H₇⁺	ammonia ammonium dimer
487	LiO	lithium oxide	²Σ	C_∞v
488	LiO^-	lithium oxide anion	¹Σ	C_∞v
489	LiO⁺	lithium oxide cation	³Σ	C_∞v
490	LiO⁺	lithium oxide cation	¹Σ	C_∞v
491	LiS	Lithium monosulfide	²Π	C_∞v
492	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
493	NaO	sodium monoxide	²Σ	C_∞v
494	NaO^-	sodium oxide anion	¹Σ	C_∞v
495	NaO⁺	sodium oxide cation	³Σ	C_∞v
496	KO	Potassium monoxide	²Σ	C_∞v
497	KO⁺	Potassium monoxide cation	³Σ	C_∞v
498	NaS	Sodium sulfide	²Π	C_∞v
499	CuO	Copper Monoxide	²Π	C_∞v
500	LiSe	Lithium monoselenide

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

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 cation

²S

K_h

HeH

Helium hydride

²Σ

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 cation

¹S

K_h

Potassium atom

²S

K_h

Copper atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

100

Silicon atom

³P

K_h

101

Silicon atom

¹S

K_h

102

Si^-

Silicon atom anion

⁴S

K_h

103

Si⁺

Silicon atom cation

²P

K_h

104

Titanium atom

³F

K_h

105

Germanium atom

³P

K_h

106

Ge^-

Germanium anion

⁴S

K_h

107

Ge⁺

Germanium cation

²P

K_h

108

Methylidyne

²Π_1/2

C_∞v

109

CH^-

methylidyne anion

³Σ

C_∞v

110

SiH

Silylidyne

²Π

C_∞v

111

SiH^-

silicon monohydride anion

³Σ

C_∞v

112

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

113

GeH

germylidene

²Π

C_∞v

114

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

115

CH₂

Methylene

³B₁

C_2v

116

CH₂

Methylene

³Σ_G

D_∞h

117

CH₂

Methylene

¹A₁

C_2v

118

CH₂^-

methylene anion

²B₁

C_2v

119

CH₂⁺

methylene cation

²A₁

C_2v

120

CH₂⁺

methylene cation

²Π

D_∞h

121

SiH₂

silicon dihydride

¹A₁

C_2v

122

SiH₂

silicon dihydride

³B₁

C_2v

123

SiH₂^-

silicon dihydride anion

²B₁

C_2v

124

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

125

GeH₂

germylene

¹A₁

C_2v

126

GeH₂^-

germylene anion

²B₁

C_2v

127

CH₃

Methyl radical

²A₁

D_3h

128

CH₃^-

methyl anion

¹A₁

C_3v

129

CH₃⁺

methyl cation

¹A₁^'

D_3h

130

SiH₃

Silyl radical

²A₁

C_3v

131

SiH₃^-

Silyl anion

¹A₁

C_3v

132

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

133

GeH₃

Germyl radical

²A₁

C_3v

134

GeH₃⁺

germyl cation

¹A₁^'

D_3h

135

CD₄

methane-d4

¹A₁

T_d

136

CH₂D₂

methane-d2

¹A₁

C_2v

137

CH₃D

methane-d

¹A₁

C_3v

138

CH₄

Methane

¹A₁

T_d

139

CH₄^-

Methane anion

²A₁

T_d

140

CH₄^-

Methane anion

²A₁

C_3v

141

CH₄⁺

Methane cation

²B₁

C_2v

142

CHD₃

methane-d3

¹A₁

C_3v

143

SiH₂D₂

silane-d2

144

SiH₄

Silane

¹A₁

T_d

145

SiH₄⁺

Silane cation

²B₁

C_2v

146

GeH₄

Germane

¹A₁

T_d

147

SiH₅⁺

Silane, protonated

148

Nitrogen atom

⁴S

K_h

149

Nitrogen atom

²D

K_h

150

N⁺

Nitrogen atom cation

³P

K_h

151

Phosphorus atom

⁴S

K_h

152

Vanadium atom

⁴F

K_h

153

V⁺

Vanadium atom cation

⁵D

K_h

154

Arsenic atomic

⁴S

K_h

155

As^-

Arsenic anion

³P

K_h

156

As⁺

Arsenic cation

³P

K_h

157

Imidogen

³Σ^-

C_∞v

158

NH^-

Imidogen anion

²Π

C_∞v

159

NH⁺

imidogen cation

²Π

C_∞v

160

phosphorus monohydride

³Σ^-

C_∞v

161

phosphorus monohydride

¹Δ

C_∞v

162

PH^-

phosphorus monohydride anion

²Π

C_∞v

163

PH⁺

phosphorus monohydride cation

²Π

C_∞v

164

AsH

Arsenic monohydride

³Σ

C_∞v

165

AsH

Arsenic monohydride

¹Σ

C_∞v

166

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

167

ND₂

Amidogen-d2

²B₁

C_2v

168

NH₂

Amino radical

²B₁

C_2v

169

NH₂^-

amino anion

¹A₁

C_2v

170

NH₂⁺

Amino cation

³B₁

C_2v

171

NH₂⁺

Amino cation

¹A₁

C_2v

172

PH₂

Phosphino radical

²B₁

C_2v

173

PH₂^-

Phosphino anion

¹A₁

C_2v

174

PH₂⁺

Phosphino cation

¹A₁

C_2v

175

AsH₂

Arsenic dihydride

²A₁

C_2v

176

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

177

ND₃

Ammonia-d3

¹A₁

C_3v

178

NH₃

Ammonia

¹A₁

C_3v

179

NH₃^-

Ammonia anion

²A₁

C_3v

180

NH₃⁺

ammonia cation

²A₂^"

D_3h

181

PH₃

Phosphine

¹A₁

C_3v

182

PH₃⁺

Phosphine cation

²A₁

C_3v

183

AsH₃

Arsine

¹A₁

C_3v

184

AsH₃⁺

Arsine cation

²A₁

C_3v

185

AsH₄⁺

Arsonium

186

NH₄

Ammonium radical

187

NH₄⁺

ammonium cation

¹A₁

T_d

188

PH₄

Phosphoranyl radical

189

PH₄⁺

phosphonium cation

190

Oxygen atom

³S

K_h

191

O⁺

Oxygen atom cation

⁴S

K_h

192

Sulfur atom

³P

K_h

193

Sulfur atom

194

S^-

Sulfur atom anion

²P

K_h

195

S⁺

Sulfur atom cation

⁴S

K_h

196

Selenium atom

³P

K_h

197

Se^-

Selenium atom anion

²P

K_h

198

Se⁺

Selenium atom cation

⁴S

K_h

199

Hydroxyl-d

²Π

C_∞v

200

Hydroxyl radical

²Π

C_∞v

201

OH^-

hydroxide anion

¹Σ

C_∞v

202

OH⁺

hydoxyl cation

³Σ

C_∞v

203

Mercapto-d

²Π

C_∞v

204

Mercapto radical

²Π

C_∞v

205

HS^-

mercapto anion

¹Σ

C_∞v

206

HS⁺

sulfur monohydride cation

³Σ

C_∞v

207

CrH

Chromium hydride

⁶Σ

C_∞v

208

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

209

HSe

Selenium monohydride

²Π

C_∞v

210

HSe^-

selenium monohydride anion

¹Σ

C_∞v

211

HSe⁺

selenium monohydride cation

³Σ

C_∞v

212

D₂O

Deuterium oxide

¹A₁

C_2v

213

H₂O

Water

¹A₁

C_2v

214

H₂O^-

water anion

²A₁

C_2v

215

H₂O^-

water anion

²A^'

C_s

216

H₂O⁺

water cation

²B₁

C_2v

217

HDO

Water-d1

¹A₁

C_2v

218

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

219

H₂S

Hydrogen sulfide

¹A₁

C_2v

220

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

221

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

222

H₂Se

Hydrogen selenide

¹A₁

C_2v

223

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

224

H₃O⁺

hydronium cation

¹A₁

C_3v

225

H₃S⁺

Sulfonium cation

¹A₁

C_3v

226

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

227

Fluorine atom

²P

K_h

228

F^-

Fluorine atom anion

¹S

K_h

229

F⁺

Fluorine atom cation

³S

K_h

230

F⁺

Fluorine atom cation

¹D

K_h

231

Chlorine atom

²P

K_h

232

Cl^-

Chlorine atom anion

¹S

K_h

233

Cl⁺

Chlorine atom cation

³P

K_h

234

Cl⁺

Chlorine atom cation

¹D

K_h

235

Bromine atom

²P

K_h

236

Br^-

Bromine atom anion

¹S

K_h

237

Br⁺

Bromine atom cation

³P

K_h

238

Hydrofluoric acid-d

¹Σ

C_∞v

239

Hydrogen fluoride

¹Σ

C_∞v

240

HF^-

hydrogen fluoride anion

²Σ

C_∞v

241

HF⁺

hydrogen fluoride cation

²Π

C_∞v

242

DCl

Hydrochloric acid-d

¹Σ

C_∞v

243

HCl

Hydrogen chloride

¹Σ

C_∞v

244

HCl^-

hydrogen chloride anion

²Σ

C_∞v

245

HCl⁺

hydrogen chloride cation

²Π

C_∞v

246

HBr

hydrogen bromide

¹Σ

C_∞v

247

HBr^-

hydrogen bromide anion

²Σ

C_∞v

248

HBr⁺

hydrogen bromide cation

²Π

C_∞v

249

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

250

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

251

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

252

Neon atom

¹S

K_h

253

Neon atom

254

Ne⁺

Neon atom cation

²P

K_h

255

Argon atom

¹S

K_h

256

Iron atom

⁵D

K_h

257

Krypton atom

¹S

K_h

258

Kr⁺

Krypton cation

²P

K_h

259

HeLi⁺

Helium Lithium cation

260

NeH

neon hydrogen

²Σ

C_∞v

261

ArH⁺

Argon hydride cation

¹Σ

C_∞v

262

KrH⁺

Protonated Krypton

¹Σ

C_∞v

263

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

264

Li₂

Lithium diatomic

¹Σ_g

D_∞v

265

Li₂

Lithium diatomic

³Σ_u

D_∞v

266

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

267

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

268

NaLi

lithium sodium

¹Σ

C_∞v

269

NaLi^-

lithium sodium anion

²Σ

C_∞v

270

NaLi⁺

lithium sodium cation

²Σ

C_∞v

271

LiK

Lithium Potassium

¹Σ

C_∞v

272

Na₂

Sodium diatomic

¹Σ_g

D_∞h

273

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

274

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

275

NaK

Sodium Potassium

¹Σ

C_∞v

276

NaK⁺

Sodium Potassium diatomic cation

277

K₂

Potassium diatomic

¹Σ_g

D_∞h

278

Cu₂

Copper diatomic

¹Σ_g

D_∞h

279

LiBe

Lithium Beryllium

²Σ

C_∞v

280

LiMg

Lithium magnesium

²Σ

C_∞v

281

NaBe

Sodium Beryllium

²Σ

C_∞v

282

NaMg

Sodium Magnesium

²Σ

C_∞v

283

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

284

Be₂

Beryllium diatomic

³Π_g

D_∞h

285

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

286

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

287

BeMg

Beryllium Magnesium

¹Σ

C_∞v

288

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

289

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

290

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

291

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

292

LiB

Lithium boride

³Π

C_∞v

293

LiAl

Lithium Aluminum

294

NaAl

Sodium aluminum

¹Σ

C_∞v

295

BeB

Beryllium monoboride

²Π

C_∞v

296

B₂

Boron diatomic

³Σ_g

D_∞h

297

B₂

Boron diatomic

¹Σ_g

D_∞h

298

B₂

Boron diatomic

⁵Σ_u

D_∞h

299

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

300

B₂⁺

Boron diatomic cation

²Π

D_∞h

301

BAl

Boron Aluminum

³Σ

C_∞v

302

Al₂

Aluminum diatomic

³Σ_g

D_∞h

303

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

304

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

305

BGa

Boron Gallium

³Σ

C_∞v

306

AlGa

Aluminum Gallium

³Σ

C_∞v

307

AlGa

Aluminum Gallium

¹Σ

C_∞v

308

Ga₂

Gallium diatomic

³P_iu

309

HBBH

Diborane(2)

³Σ_G

D_∞h

310

LiBH₄

Lithium borohydride

¹A₁

C_3v

311

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

312

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

313

B₂H₆

Diborane

¹A_g

D_2h

314

B₂H₆⁺

Diborane cation

315

Al₂H₆

dialane

¹A_G

D_2h

316

Ga₂H₆

digallane

¹A_G

D_2h

317

LiC

Lithium Carbide

⁴Σ

C_∞v

318

BeC

Beryllium Carbide

³Σ^-

C_∞v

319

BeC

Beryllium Carbide

320

CaC

Calcium monocarbide

321

boron monocarbide

⁴Σ^-

C_∞v

322

BC^-

boron monocarbide anion

³Π_u

C_∞v

323

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

324

BC⁺

boron monocarbide cation

³Σ

C_∞v

325

BC⁺

boron monocarbide cation

¹Σ

C_∞v

326

AlC

Aluminum carbide

⁴Σ

C_∞v

327

BSi

Boron silicide

⁴Σ

C_∞v

328

BSi

Boron silicide

²Σ

C_∞v

329

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

330

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

331

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

332

SiC

silicon monocarbide

³Σ

C_∞v

333

SiC

silicon monocarbide

¹Σ

C_∞v

334

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

335

SiC⁺

silicon monocarbide cation

²Π

C_∞v

336

Si₂

Silicon diatomic

³Σ_g

D_∞h

337

Si₂

Silicon diatomic

¹Σ_g

D_∞h

338

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

339

Si₂⁺

silcon diatomic cation

²Π

D_∞h

340

GeC

Germanium monocarbide

¹Σ

C_∞v

341

GeC

Germanium monocarbide

342

SiGe

Silicon Germanium

343

Ge₂

Germanium diatomic

³Σ_g

D_∞h

344

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

345

C₂H

Ethynyl radical

²Σ

C_∞v

346

C₂H

Ethynyl radical

347

C₂H^-

Ethynyl anion

¹Σ

C_∞v

348

C₂H⁺

Ethynyl cation

³Π

C_∞v

349

ZnCH₂

Zinc methylene

³B₁

C_2v

350

ZnCH₂

Zinc methylene

¹A₁

C_2v

351

ZnCH₂

Zinc methylene

¹A^'

C_s

352

C₂H₂

Acetylene

¹Σ_g

D_∞h

353

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

354

C₂H₂⁺

acetylene cation

355

CCH₂

vinylidene

³B₂

C_2v

356

H₂CC^-

vinylidene anion

357

HCCH^-

acetylene anion

358

HCCH^-

acetylene anion

359

Si₂H₂

disilyne

360

Si₂H₂

disilyne

361

Si₂H₂

disilyne

362

Si₂H₂

disilyne

363

CH₃Li

methyl lithium

¹A₁

C_3v

364

ZnCH₃

Zinc monomethyl

²A₁

C_3v

365

CH₂BH

methyleneborane

¹A₁

C_2v

366

C₂H₃

vinyl

²A^'

C_s

367

C₂H₃^-

vinyl anion

¹A^'

C_s

368

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

369

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

370

C₂H₄

Ethylene

¹A_g

D_2h

371

C₂H₄^-

Ethylene anion

²B_2g

D_2h

372

C₂H₄^-

Ethylene anion

²A_g

C_2h

373

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

374

C₂H₄⁺

Ethylene cation

²B₃

D₂

375

CH₃CH

methylmethylene

³A^"

C_s

376

CH₂SiH₂

silaethylene

¹A₁

C_2v

377

Si₂H₄

Disilene

378

Si₂H₄

Disilene

379

Si₂H₄

Disilene

380

CH₃BH₂

methylborane

¹A^'

C_s

381

C₂H₅^-

Ethyl anion

¹A^'

C_s

382

C₂H₆

Ethane

¹A_1g

D_3d

383

C₂H₆

Ethane

¹A₁^'

D_3h

384

C₂H₆⁺

ethane cation

²B_g

C_2h

385

C₂H₆⁺

ethane cation

²A_g

C_i

386

CH₃SiH₃

methyl silane

¹A₁

C₃

387

Si₂H₆

disilane

¹E_u

D_3d

388

GeH₃CH₃

methyl germane

¹A₁

C_3v

389

C₂H₇⁺

Ethane, protonated

¹A

C₂

390

LiN

Lithium Nitride

³Σ

C_∞v

391

LiP

Lithium monophosphide

392

LiP

Lithium monophosphide

393

BeN

Beryllium mononitride

⁴Σ

C_∞v

394

BeN

Beryllium mononitride

²Π

C_∞v

395

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

396

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

397

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

398

MgN

Magnesium Nitride

399

MgN

Magnesium Nitride

400

BN^-

boron nitride anion

²Σ

C_∞v

401

AlN^-

aluminum mononitride anion

²Σ

C_∞v

402

AlN⁺

aluminum mononitride cation

²Π

C_∞v

403

Boron monophosphide

³Π

C_∞v

404

Boron monophosphide

¹Σ

C_∞v

405

AlP

Aluminum monophosphide

³Σ

C_∞v

406

AlP

Aluminum monophosphide

³Π

C_∞v

407

AlP

Aluminum monophosphide

¹Σ

C_∞v

408

GaN

Gallium mononitride

³Π

C_∞v

409

GaN

Gallium mononitride

¹Σ

C_∞v

410

GaP

Gallium monophosphide

³Σ

C_∞v

411

GaP

Gallium monophosphide

¹Σ

C_∞v

412

GaAs

Gallium arsenide

³Π

413

GaAs

Gallium arsenide

¹Σ

414

boron nitride

³Π

C_∞v

415

boron nitride

¹Σ

C_∞v

416

BN⁺

boron nitride cation

²Π

C_∞v

417

AlN

Aluminum nitride

³Π_i

C_∞v

418

Cyano radical

²Σ

C_∞v

419

CN^-

cyanide anion

¹Σ

C_∞v

420

CN⁺

Cyano cation

¹Σ

C_∞v

421

Carbon monophosphide

²Σ

C_∞v

422

CP^-

carbon monophosphide anion

¹Σ

C_∞v

423

CP⁺

carbon monophosphide cation

³Σ

C_∞v

424

SiN

Silicon nitride

²Σ

C_∞v

425

SiN^-

silicon mononitride anion

¹Σ

C_∞v

426

SiN⁺

silicon mononitride cation

³Π

C_∞v

427

SiP

Silicon monophosphide

²Π

C_∞v

428

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

429

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

430

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

431

TiN

Titanium mononitride

²Σ

C_∞v

432

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

433

N₂

Nitrogen diatomic

434

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

435

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

436

Phosphorus mononitride

¹Σ

C_∞v

437

PN^-

phosphorus nitride anion

²Π

C_∞v

438

PN⁺

phosphorus nitride cation

²Π

C_∞v

439

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

440

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

441

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

442

AsN

Arsenic mononitride

¹Σ

C_∞v

443

AsP

Arsenic monophosphide

¹Σ

C_∞v

444

HNB

hydrogen nitrogen boron

²Σ

C_∞v

445

HNC

hydrogen isocyanide

¹Σ

C_∞v

446

HCN

Hydrogen cyanide

¹Σ

C_∞v

447

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

448

HNC⁺

hydrogen isocyanide cation

449

HCP

Phosphaethyne

¹Σ

C_∞v

450

HCP⁺

Phosphaethyne cation

451

NNH

Dinitrogen monohydride

²A^'

C_s

452

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

453

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

454

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

455

LiNH₂

lithium amide

456

HBNH

Boranimine

¹Σ

C_∞v

457

CNH₂

Aminomethylidyne radical

²B₂

C_2v

458

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

459

HCNH

methyleneazane

²A^'

CS cis

460

HCNH

methyleneazane

²A^'

CS trans

461

H₂NN

Isodiazene

462

N₂H₂

(E)-diazene

¹A_g

C_2h

463

N₂H₂

(Z)-Diazene

¹A₁

C_2v

464

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

465

CH₂NH

Methanimine

¹A^'

C_s

466

CH₂NH⁺

Methanimine cation

467

CHNH₂

aminomethylene

468

CHNH₂⁺

Aminocarbene cation

469

CH₂PH

Phosphaethene

¹A^'

C_s

470

BH₂NH₂

Boranamine

471

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

472

N₂H₄

Hydrazine

¹A

C₂

473

N₂H₄⁺

hydrazine cation

²A_G

C_2h

474

P₂H₄

Diphosphine

¹A

C₂

475

CH₃NH₂

methyl amine

¹A^'

C_s

476

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

477

CH₃PH₂

Methyl phosphine

¹A^'

C_s

478

SiH₃NH₂

Silane, amino

479

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

480

BH₃PH₃

borane phosphine

481

BH₃NH₃

borane ammonia

¹A₁

C_3v

482

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

483

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

484

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

485

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

486

N₂H₇⁺

ammonia ammonium dimer

487

LiO

lithium oxide

²Σ

C_∞v

488

LiO^-

lithium oxide anion

¹Σ

C_∞v

489

LiO⁺

lithium oxide cation

³Σ

C_∞v

490

LiO⁺

lithium oxide cation

¹Σ

C_∞v

491

LiS

Lithium monosulfide

²Π

C_∞v

492

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

493

NaO

sodium monoxide

²Σ

C_∞v

494

NaO^-

sodium oxide anion

¹Σ

C_∞v

495

NaO⁺

sodium oxide cation

³Σ

C_∞v

496

Potassium monoxide

²Σ

C_∞v

497

KO⁺

Potassium monoxide cation

³Σ

C_∞v

498

NaS

Sodium sulfide

²Π

C_∞v

499

CuO

Copper Monoxide

²Π

C_∞v

500

LiSe

Lithium monoselenide

501

BeO

beryllium oxide

¹Σ

C_∞v

502

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

503

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

504

BeS

beryllium sulfide

¹Σ

C_∞v

505

MgO

magnesium oxide

¹Σ⁺

C_∞v

506

MgO^-

magnesium oxide anion

²Σ

C_∞v

507

MgO⁺

magnesium oxide cation

²Π

C_∞v

508

CaO

Calcium monoxide

¹Σ

C_∞v

509

MgS

magnesium sulfide

¹Σ

C_∞v

510

MgS^-

magnesium sulfide anion

²Σ

C_∞v

511

MgS⁺

magnesium sulfide cation

²Π

C_∞v

512

CaS

Calcium sulfide

¹Σ

C_∞v

513

ZnO

zinc monoxide

¹Σ

C_∞v

514

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

515

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

516

boron monoxide

²Σ

C_∞v

517

BO^-

boron monoxide anion

¹Σ

C_∞v

518

AlO

Aluminum monoxide

²Σ

C_∞v

519

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

520

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

521

boron sulfide

²Σ

C_∞v

522

BS^-

boron monosulfide anion

¹Σ

C_∞v

523

BS⁺

boron monosulfide cation

¹Σ

C_∞v

524

AlS

Aluminum sulfide

²Σ

C_∞v

525

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

526

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

527

ScO

Scandium monoxide

²Σ

C_∞v

528

GaO

Gallium monoxide

²Σ

C_∞v

529

GaS

Gallium monosulfide

530

BO⁺

boron monoxide cation

¹Σ

C_∞v

531

Carbon monoxide

¹Σ

C_∞v

532

Carbon monoxide

³Π

C_∞v

533

CO^-

carbon monoxide anion

²Π

C_∞v

534

CO⁺

carbon monoxide cation

²Σ

C_∞v

535

carbon monosulfide

¹Σ

C_∞v

536

CS^-

carbon monosulfide anion

²Π

C_∞v

537

CS⁺

carbon monosulfide cation

²Σ

C_∞v

538

SiO

Silicon monoxide

¹Σ

C_∞v

539

SiO^-

silicon monoxide anion

²Π

C_∞v

540

SiO⁺

silicon monoxide cation

²Σ

C_∞v

541

SiS

silicon monosulfide

¹Σ

C_∞v

542

SiS^-

silicon monosulfide anion

²Π

C_∞v

543

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

544

TiO

Titanium monoxide

³Δ

C_∞v

545

CSe

Carbon monoselenide

¹Σ

C_∞v

546

CSe^-

Carbon monoselenide anion

²Π

C_∞v

547

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

548

GeO

Germanium monoxide

¹Σ

C_∞v

549

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

550

GeS

Germanium monosulfide

¹Σ

C_∞v

551

SiSe

Silicon Monoselenide

552

SiSe⁺

Silicon Monoselenide cation

553

GeSe

Germanium monoselenide

554

Nitric oxide

²Π

C_∞v

555

NO^-

nitric oxide anion

³Σ

C_∞v

556

NO^-

nitric oxide anion

¹Δ

C_∞v

557

NO⁺

nitric oxide cation

¹Σ

C_∞v

558

Mononitrogen monosulfide

²Π

C_∞v

559

NS^-

nitrogen sulfide anion

³Σ

C_∞v

560

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

561

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

562

Phosphorus monoxide

²Π

C_∞v

563

PO^-

phosphorus monoxide anion

³Σ

C_∞v

564

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

565

phosphorus sulfide

²Σ

C_∞v

566

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

567

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

568

Vanadium monoxide

⁴Σ^-

569

NSe

Nitrogen monoselenide

²Π

C_∞v

570

AsS

Arsenic monosulfide

²Π

C_∞v

571

PSe

Phosphorus monoselenide

²Π

C_∞v

572

AsSe

Arsenic monoselenide

²Π

C_∞v

573

O₂

Oxygen diatomic

³Σ_g

D_∞h

574

O₂

Oxygen diatomic

¹Δ_g

D_∞h

575

O₂^-

oxygen diatomic anion

²Π

D_∞h

576

O₂^--

dioxygen dianion

577

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

578

Sulfur monoxide

³Σ

C_∞v

579

Sulfur monoxide

¹Σ

C_∞v

580

SO^-

sulfur monoxide anion

²Π

C_∞v

581

SO⁺

sulfur monoxide cation

²Π

C_∞v

582

S₂

Sulfur diatomic

³Σ_g

D_∞h

583

S₂^-

sulfur diatomic anion

²Π

D_∞h

584

S₂⁺

sulfur diatomic cation

²Π

D_∞h

585

SeO

Selenium monoxide

³Σ

C_∞v

586

SeO^-

selenium monoxide anion

²Π

C_∞v

587

SeO⁺

selenium monoxide cation

²Π

C_∞v

588

SeS

Selenium monosulfide

³Σ

C_∞v

589

SeS^-

selenium monosulfide anion

²Π

C_∞v

590

SeS⁺

selenium monosulfide cation

²Π

C_∞v

591

Se₂

Selenium diatomic

³Σ_g

D_∞h

592

Se₂^-

selenium diatomic anion

²Π

D_∞h

593

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

594

LiOH

lithium hydroxide

¹Σ

C_∞v

595

NaOH

sodium hydroxide

¹Σ

C_∞v

596

KOH

Potassium hydroxide

¹Σ

C_∞v

597

BeOH

beryllium monohydroxide

²A^'

C_s

598

BeOH

beryllium monohydroxide

²Σ

C_∞v

599

MgOH

magnesium hydroxide

²A^'

C_s

600

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

601

HBO

Boron hydride oxide

¹Σ

C_∞v

602

HBS

hydrogen boron sulfide

¹Σ

C_∞v

603

COH

Hydroxymethylidyne

604

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

605

HCO

Formyl radical

²A^'

C_s

606

HCO^-

formyl anion

¹A^'

C_s

607

HCO⁺

Formyl cation

¹Σ

C_∞v

608

HCS

Thioformyl radical

²A^'

C_s

609

HNO

Nitrosyl hydride

¹A^'

C_s

610

HNO^-

Nitrosyl hydride anion

²A^"

C_s

611

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

612

NOH

Hydroxyimidogen

³A^"

C_s

613

NOH⁺

O-protonated nitric oxide

²A^'

C_s

614

HNS^-

Sulfur imide anion

²A

C_s

615

HO₂

Hydroperoxy radical

²A^"

C_s

616

HO₂^-

Hydroperoxy anion

¹A^'

C_s

617

HO₂⁺

Hydroperoxy cation

³A^"

C_s

618

HSO⁺

Sulfur Monoxide, S-protonated

619

SOH

Sulfur Hydroxide

620

SOH⁺

Sulfur Monoxide, protonated

621

HS₂

Thiosulfeno radical

²A^"

C_s

622

H₂CO

Formaldehyde

¹A₁

C_2v

623

H₂CO^-

formaldehyde anion

²A^'

C_s

624

H₂CO^-

formaldehyde anion

625

H₂CO⁺

formaldehyde cation

²B₂

C_2v

626

HOCH

hydroxycarbene

¹A^'

CS trans

627

HOCH

hydroxycarbene

¹A^'

CS cis

628

H₂CS

Thioformaldehyde

¹A₁

C_2v

629

H₂CS^-

thioformaldehyde anion

630

H₂CS^-

thioformaldehyde anion

631

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

632

H₂CSe

Selenoformaldehyde

633

H₂NO

nitroxide

²B₁

C_2v

634

H₂NO

nitroxide

²A^'

C_s

635

H₂O₂

Hydrogen peroxide

¹A

C₂

636

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

637

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

638

H₂OO

water oxide

639

HOSH

hydrogen thioperoxide

640

H₂S₂

Disulfane

¹A

C₂

641

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

642

H₂Se₂

hydrogen diselenide

643

CH₂OH

Hydroxymethyl radical

²A

C₁

644

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

645

CH₃O

Methoxy radical

²A^'

C₁

646

CH₃O^-

methoxy anion

¹A₁

C_3v

647

CH₃O⁺

Methoxy cation

³A₁

C_3v

648

CH₃S

thiomethoxy

²A^'

C_3v

649

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

650

NH₂OH

hydroxylamine

¹A^'

C_s

651

NH₂OH⁺

Hydroxylamine cation

652

NH₃O

Ammonia Oxide

¹A₁

C_3v

653

H₂POH

Phosphinous acid

¹A₁^'

CS trans

654

H₂POH

Phosphinous acid

¹A₁^'

CS cis

655

H₃PO

Phosphine oxide

¹A₁

C_3v

656

NH₂SH

Thiohydroxylamine

657

NH₂SH

Thiohydroxylamine

658

NH₃S

sulfidoazane

659

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

660

CH₃OH

Methyl alcohol

¹A^'

C_s

661

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

662

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

663

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

664

CH₃OH⁺

Methyl alcohol cation

²A

C₁

665

CH₃SH

Methanethiol

¹A^'

C_s

666

CH₃SH⁺

Methanethiol cation

²A^"

C_s

667

SiH₃OH

silanol

668

CH₃SeH

Methane selenol

¹A^'

C_s

669

NH₂OH₂⁺

protonated hydroxylamine

670

NH₃OH⁺

N-protonated hydroxylamine

671

H₂OH₂O

water dimer

¹A^'

C_s

672

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

673

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

674

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

675

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

676

LiF

lithium fluoride

¹Σ

C_∞v

677

LiCl

lithium chloride

¹Σ

C_∞v

678

LiCl^-

lithium chloride anion

²Σ

C_∞v

679

LiCl⁺

lithium chloride cation

²Π

C_∞v

680

NaF

sodium fluoride

¹Σ

C_∞v

681

NaF^-

sodium fluoride anion

²Σ

C_∞v

682

NaF⁺

sodium fluoride cation

²Σ

C_∞v

683

Potassium Fluoride

¹Σ

C_∞v

684

NaCl

Sodium Chloride

¹Σ

C_∞v

685

NaCl^-

sodium chloride anion

²Σ

C_∞v

686

NaCl⁺

sodium chloride cation

²Π

C_∞v

687

KCl

Potassium Chloride

¹Σ

C_∞v

688

CuF

Copper monofluoride

¹Σ

C_∞v

689

LiBr

Lithium Bromide

¹Σ

C_∞v

690

LiBr^-

lithium bromide anion

²Σ

C_∞v

691

LiBr⁺

lithium bromide cation

²Π

C_∞v

692

CuCl

Copper monochloride

¹Σ

C_∞v

693

NaBr

Sodium Bromide

¹Σ

C_∞v

694

NaBr^-

sodium bromide anion

²Σ

C_∞v

695

NaBr⁺

sodium bromide cation

²Π

C_∞v

696

KBr

Potassium Bromide

¹Σ

C_∞v

697

LiF^-

lithium fluoride anion

²Σ

C_∞v

698

LiF⁺

lithium fluoride cation

²Π

C_∞v

699

BeF

Beryllium monofluoride

²Σ

C_∞v

700

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

701

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

702

BeCl

beryllium monochloride

²Σ

C_∞v

703

MgF

Magnesium monofluoride

²Σ

C_∞v

704

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

705

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

706

CaF

Calcium monofluoride

²Σ

C_∞v

707

MgCl

magnesium monochloride

²Σ

C_∞v

708

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

709

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

710

CaCl

calcium monochloride

²Σ

C_∞v

711

TiCl

Titanium Monochloride

⁴Σ

C_∞v

712

ZnF

Zinc monofluoride

²Σ

C_∞v

713

ZnCl

Zinc monochloride

²Σ

C_∞v

714

CaBr

Calcium monobromide

715

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

716

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

717

Boron monofluoride

¹Σ

C_∞v

718

BF^-

Boron monofluoride anion

²Π

C_∞v

719

BF⁺

Boron monofluoride cation

²Σ

C_∞v

720

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

721

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

722

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

723

BCl

boron monochloride

¹Σ

C_∞v

724

BCl^-

boron monochloride anion

²Π

C_∞v

725

BCl⁺

boron monochloride cation

²Σ

C_∞v

726

AlCl

Aluminum monochloride

¹Σ

C_∞v

727

AlCl^-

aluminum monochloride anion

²Π

C_∞v

728

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

729

ScF

Scandium monofluoride

¹Σ

C_∞v

730

BBr

Boron monobromide

¹Σ

C_∞v

731

GaF

Gallium monofluoride

¹Σ

C_∞v

732

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

733

AlBr

Aluminum monobromide

734

GaCl

Gallium monochloride

¹Σ_G

C_∞v

735

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

736

GaBr

Gallium monobromide

737

Fluoromethylidyne

²Π

C_∞v

738

CF^-

carbon monofluoride anion

³Σ

C_∞v

739

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

740

CCl

carbon monochloride

²Π

C_∞v

741

CCl^-

carbon monochloride anion

³Σ

C_∞v

742

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

743

SiF

silicon monofluoride

²Π

C_∞v

744

SiF^-

silicon monofluoride anion

³Σ

C_∞v

745

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

746

SiCl

Clorosilylidyne

²Π

C_∞v

747

SiCl^-

silicon monochloride anion

³Σ

C_∞v

748

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

749

CBr

Carbon monobromide

²Π

C_∞v

750

GeF

Germanium monofluoride

²Π

C_∞v

751

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

752

GeCl

Germanium monochloride

²Π

C_∞v

753

GeCl⁺

Germanium monochloride cation

754

SiBr

Silicon monobromide

²Π

C_∞v

755

SiBr⁺

Silicon monobromide cation

756

nitrogen fluoride

³Σ

C_∞v

757

NF^-

nitrogen monofluorine anion

²Π

C_∞v

758

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

759

NCl

nitrogen monochloride

³Σ

C_∞v

760

NCl^-

nitrogen monochloride anion

²Π

C_∞v

761

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

762

phosphorus monofluoride

³Σ

C_∞v

763

PF^-

phosphorus monofluoride anion

²Π

C_∞v

764

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

765

PCl

phosphorus chloride

³Σ

C_∞v

766

PCl^-

phosphorus monochloride anion

²Π

C_∞v

767

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

768

AsF

Arsenic monofluoride

³Σ

C_∞v

769

AsF

Arsenic monofluoride

¹Δ

C_∞v

770

NBr

nitrogen monobromide

³Σ^-

C_∞v

771

AsCl

Arsenic monochloride

³Σ

C_∞v

772

PBr

Phosphorus monobromide

773

Oxygen monofluoride

²Π

C_∞v

774

FO^-

flourine oxide anion

¹Σ

C_∞v

775

FO⁺

fluorine monoxide cation

³Σ

C_∞v

776

ClO

Monochlorine monoxide

²Π

C_∞v

777

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

778

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

779

Monosulfur monofluoride

²Π

C_∞v

780

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

781

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

782

SCl

sulfur monochloride

²Π

C_∞v

783

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

784

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

785

BrO

Bromine monoxide

²Π

C_∞v

786

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

787

BrO⁺

Bromine monoxide cation

788

SeF

Selenium monofluoride

²Π

C_∞v

789

SBr

Sulfur monobromide radical

790

SBr⁺

Sulfur monobromide cation

791

SeCl

Selenium monochloride

²Π

C_∞v

792

SeBr

Selenium monobromide

793

BrCl

Bromine monochloride

¹Σ

C_∞v

794

F₂

Fluorine diatomic

¹Σ_g

D_∞h

795

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

796

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

797

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

798

ClF^-

clorine monofluoride anion

²Σ

C_∞v

799

ClF⁺

clorine monofluoride cation

²Π

C_∞v

800

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

801

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

802

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

803

BrF

Bromine monofluoride

¹Σ

C_∞v

804

BrF^-

bromine fluoride anion

²Σ

C_∞v

805

BrF⁺

bromine fluoride cation

²Π

C_∞v

806

BrCl^-

bromine chloride anion

²Σ

C_∞v

807

BrCl⁺

bromine chloride cation

²Π

C_∞v

808

Br₂

Bromine diatomic

¹Σ_g

D_∞h

809

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

810

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

811

HCF

Fluoromethylene

¹A^'

C_s

812

HCF

Fluoromethylene

³A^"

C_s

813

HCCl

Chloromethylene

¹A^'

C_s

814

HCCl

Chloromethylene

³A^"

C_s

815

HSiF

fluorosilylene

816

HSiCl

Chlorosilylene

817

HSiBr

monobromosilylene

818

CHBr

bromomethylene

¹A^'

C_s

819

CHBr

bromomethylene

³A^"

C_s

820

HOF

Hypofluorous acid

¹A^'

C_s

821

DOCl

Hypochlorous acid-d

¹A^'

C_s

822

HOCl

hypochlorous acid

¹A^'

C_s

823

HOCl⁺

hypochlorous acid cation

824

HOBr

Hypobromous acid

¹A^'

C_s

825

HOBr⁺

Hypobromous acid cation

²A^"

C_s

826

F₂H⁺

Fluorine, protonated

¹A^'

C_s

827

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

828

ClFH⁺

Chlorine fluoride, F-protonated

829

FClH⁺

Chlorine fluoride, Cl-protonated

830

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

831

CH₂Br

bromomethyl radical

²A^'

C_s

832

CH₂Br

bromomethyl radical

833

CH₂F

fluoromethyl radical

²A

C_s

834

CH₂F⁺

fluoromethyl cation

835

CH₂Cl⁺

chloromethyl cation

836

CH₂Cl

chloromethyl radical

²A^'

C_s

837

CH₂Cl

chloromethyl radical

²B₁

C_2v

838

NH₂F

monofluoroamine

¹A^'

C_s

839

NH₂Cl

chloramine

¹A^'

C_s

840

CH₃F⁺

methyl fluoride cation

841

CD₃F

methylfluoride-d3

¹A₁

C_3v

842

CH₃F

Methyl fluoride

¹A₁

C_3v

843

CD₃Cl

methyl chloride d3

¹A₁

C_3v

844

CH₃Cl

Methyl chloride

¹A₁

C_3v

845

CH₃Cl⁺

Methyl chloride cation

846

SiH₃F

monofluorosilane

¹A₁

C_3v

847

SiH₃Cl

chlorosilane

¹A₁

C₁

848

CH₃Br

methyl bromide

¹A₁

C_3v

849

GeH₃F

monofluorogermane

850

GeH₃Cl

monochlorogermane

851

SiH₃Br

bromosilane

¹A₁

C_3v

852

NH₃Cl⁺

protonated monochloroammonia

853

CH₃ClH⁺

methyl chloride, protonated

854

NH₄Cl

Ammonium chloride

855

LiNe⁺

Lithium Neon cation

856

Ne₂

Neon diatomic

¹Σ_g

D_∞h

857

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

858

Ar₂

Argon diatomic

¹S_g

D_∞h

859

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

860

Li₃

Lithium trimer

²B₂

C_2v

861

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

862

C₃

carbon trimer

¹Σ_g

D_∞h

863

C₃

carbon trimer

¹A₁

C_2v

864

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

865

SiC₂

Silicon dicarbide

866

C₃H₃

cyclopropenyl radical

²A^'

C_s

867

C₃H₃

Propargyl radical

²B₁

C_s

868

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

869

C₃H₄

cyclopropene

¹A₁

C_2v

870

CH₂CCH₂

allene

¹A₁

D_2d

871

CH₃CCH

propyne

¹A^'

C_3v

872

C₃H₅

Allyl radical

²A₂

C_2v

873

C₃H₅⁺

Allyl cation

¹A₁

C_2v

874

CH₃CHCH

1-propenyl radical

²A^'

C_s

875

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

876

C₃H₆

Cyclopropane

¹A₁^'

D_3h

877

CH₂CHCH₃

Propene

¹A^'

C_s

878

C₃H₇

n-Propyl radical

²A^"

C₁

879

C₃H₇⁺

cyclopropane, protonated

880

CH₃CHCH₃

Isopropyl radical

²A

C₂

881

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

882

C₃H₈

Propane

¹A₁

C_2v

883

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

884

Si₃H₈

trisilane

885

LiCN

lithium cyanide

¹Σ

C*V LiCN

886

LiCN

lithium cyanide

¹A^'

C_s

887

LiCN

lithium cyanide

¹Σ

C*V LiNC

888

NaCN

Sodium Cyanide

¹Σ

C_∞v

889

NaCN

Sodium Cyanide

¹A

C_s

890

NaCN

Sodium Cyanide

¹Σ

C_∞v

891

KCN

Potassium cyanide

¹Σ

C_∞v

892

KCN

Potassium cyanide

¹Σ

C_∞v

893

KCN

Potassium cyanide

¹A^'

C_s

894

ZnCN

Zinc monocyanide

²Σ

C_∞v

895

ZnNC

Zinc isocyanide

²Σ

C_∞v

896

AlCN

Aluminum monocyanide

897

AlNC

Aluminum isocyanide

898

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

899

CNN

Diazocarbene

900

NCN

Cyanoimidogen

³Σ_g

D_∞h

901

NCN

Cyanoimidogen

¹Σ_g

D_∞h

902

N₃

azide radical

²Π_g

D_∞h

903

N₃⁺

azide cation

³Σ_g

D_∞h

904

N₃⁺

azide cation

³Σ

C_∞v

905

HCCN

cyanomethylene

³A^"

C_s

906

HCCN

cyanomethylene

³Σ

C_∞v

907

HCCN

cyanomethylene

908

HN₃

hydrogen azide

¹A^'

C_s

909

HN₃⁺

Hydrazoic acid cation

910

HNCNH

diiminomethane

¹A

C₂

911

CH₂N₂

diazirine

¹A₁

C_2v

912

CH₂NN

diazomethane

¹A₁

C_2v

913

NH₂CN

cyanamide

¹A^'

C_s

914

NH₂CN

cyanamide

¹A₁

C_2v

915

HNNNH⁺

1,2-Triazadienium

916

NH₂NN⁺

hydrazoic acid, protonated

917

CH₃CN

Acetonitrile

¹A₁

C_3v

918

CH₃CN^-

acetonitrile anion

²E

C_3v

919

CH₃CN^-

acetonitrile anion

²A^'

C_s

920

CH₃CN⁺

Acetonitrile cation

²E

C_3v

921

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

922

CH₃NC

methyl isocyanide

¹A₁

C_3v

923

CHNCH₂

2H-Azirine

924

CHNHCH

1H-Azirine

925

H₂CCNH

Ethenimine

926

H₂CNCH

methyleneaminomethylene

927

HCCNH₂

Ethynamine

928

HCNCH₂⁺

2H-Azirine cation

929

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

930

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

931

NH₂CNH⁺

cyanamide, cn protonated

932

NH₃CN⁺

cyanamide, amine protonated

933

CH₂CHNH

vinylazine

²A^"

CS cis

934

CH₂CHNH

vinylazine

²A^"

CS trans

935

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

936

NHCHNH₂

aminomethanimine

¹A

C₁

937

C₂H₅N

Aziridine

¹A^'

C₁

938

CH₂CHNH₂

aminoethene

¹A

C₁

939

CH₃CHNH

ethanimine

¹A^'

CS NH up

940

CH₃CHNH

ethanimine

¹A^'

CS NH down

941

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

942

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

943

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

944

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

945

CH₃CH₂NH₂

Ethylamine

946

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

947

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

948

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

949

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

950

Li₂O

dilithium oxide

¹Σ_g

D_∞h

951

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

952

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

953

Li₂S

dilithium sulfide

¹A₁

C_2v

954

Na₂O

disodium monoxide

¹Σ_g

Linear

955

Na₂O

disodium monoxide

¹A₁

C_2v

956

Na₂S

Sodium sulfide

957

Na₂S

Sodium sulfide

958

LiO₂

Lithium dioxide

959

NaO₂

Sodium superoxide

960

CCO

Dicarbon monoxide

³Σ

C_∞v

961

CCO

Dicarbon monoxide

¹Π

C_∞v

962

NCO

isocyanato radical

²Π

C_∞v

963

SCN

thiocyanato radical

²Π

C_∞v

964

BO₂

Boron dioxide

²A^'

D_∞h

965

N₂O

Nitrous oxide

¹Σ

C_∞v

966

N₂O^-

Nitrous oxide anion

²A^'

C_s

967

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

968

NNS

Nitrogen sulfide

¹Σ

C_∞v

969

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

970

CO₂

Carbon dioxide

¹Σ_g

D_∞h

971

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

972

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

973

OCS

Carbonyl sulfide

¹Σ

C_∞v

974

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

975

SiO₂

silicon dioxide

¹Σ_g

D_∞h

976

CS₂

Carbon disulfide

¹Σ_g

D_∞h

977

CS₂^-

Carbon disulfide anion

²A₁

C_2v

978

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

979

TiO₂

Titanium dioxide

¹A₁

C_2v

980

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

981

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

982

OCSe

Carbonyl selenide

¹Σ

C_∞v

983

SCSe

Carbon sulfide selenide

984

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

985

CSe₂

Carbon diselenide

¹A₁

D_∞h

986

NO₂

Nitrogen dioxide

²A₁

C_2v

987

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

988

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

989

NSO

sulfinyl amidogen

990

PO₂

Phosphorus dioxide

²A₁

C_2v

991

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

992

SNO

Nitrogen oxide sulfide

993

AsO₂

Aresenic dioxide

²A₁

C_2v

994

O₃

Ozone

¹A₁

C_s

995

O₃^-

Ozone anion

²B₁

C_2v

996

O₃⁺

Ozone cation

²A₁

C_2v

997

SO₂

Sulfur dioxide

¹A₁

C_2v

998

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

999

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1000

SSO

Disulfur monoxide

¹A^'

C_s

1001

S₃

Sulfur trimer

¹A₁

C_2v

1002

S₃

Sulfur trimer

1003

S₃^-

Sulfur trimer anion

²B₁

C_2v

1004

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1005

SeO₂

Selenium dioxide

¹A₁

C_2v

1006

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1007

HCCO

ketenyl radical

²Π

C_∞v

1008

HCCO

ketenyl radical

²A^"

C_s

1009

HCNO

fulminic acid

¹Σ

C_∞v

1010

HCNO

fulminic acid

¹A^'

C_s

1011

HNCO

Isocyanic acid

¹A^'

C_s

1012

HOCN

cyanic acid

¹A^'

C_s

1013

HNCS

Isothiocyanic acid

1014

HSCN

thiocyanic acid

¹A^'

C_s

1015

HCO₂^-

formate anion

¹A₁

C_2v

1016

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1017

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1018

HCOO

formate neutral radical

²A^'

C_s

1019

HOCO

Hydrocarboxyl radical

¹A^'

cis

1020

HOCO

Hydrocarboxyl radical

¹A^'

trans

1021

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1022

HNO₂

Nitrous acid

¹A^'

C_s

1023

HNO₂⁺

nitrous acid cation

²A^'

C_s

1024

O₃H⁺

protonated ozone

¹A^'

C_s

1025

O₃H⁺

protonated ozone

1026

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1027

C₂H₂O

Oxirene

¹A₁

C_2v

1028

CH₂CO

Ketene

¹A₁

C_2v

1029

CH₂CO⁺

Ketene cation

²B₁

C_2v

1030

HCCOH

ethynol

¹A^'

C_s

1031

CH₂CS

Thioketene

1032

Be(OH)₂

Beryllium hydroxide

1033

Be(OH)₂

Beryllium hydroxide

1034

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1035

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1036

NH₂NO

Nitrosamide

¹A

C₁

1037

CH₂O₂

Dioxirane

¹A₁

C_2v

1038

H₂COO

Dioxymethyl radical

²A^'

C_s

1039

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1040

HCOOH

Formic acid

¹A^'

C_s

1041

HCOOH

Formic acid

1042

H₂O₃

Hydrogen trioxide

¹A

C₂

1043

HSSSH

trisulfane

¹A

C₂

1044

HSSSH

trisulfane

¹A^'

C_s

1045

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1046

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1047

BH₃CO

Borane carbonyl

¹A₁

C_3v

1048

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1049

CH₂COH⁺

ketene, protonated

1050

CH₃CO

Acetyl radical

²A^'

C_s

1051

CH₃CO^-

Acetyl anion

¹A^'

C_s

1052

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1053

CH₂NOH

formaldoxime

¹A^'

C_s

1054

CH₃NO

nitrosomethane

¹A^'

C_s

1055

CHONH₂

formamide

¹A^'

Planar

1056

CHONH₂

formamide

¹A

Non-Planar

1057

CNOH₃

1,2-oxaziridine

¹A

C₁

1058

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1059

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1060

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1061

CHSNH₂

thioformamide

1062

NHCHSH

Methanimidothioic acid

1063

CH₃OO

methylperoxy radical

²A^"

C_s

1064

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1065

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1066

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1067

C₂H₄O⁺

ethylene oxide cation

1068

CH₂CHOH

ethenol

¹A^'

C_s

1069

CH₃CHO

Acetaldehyde

¹A^'

C_s

1070

CH₃CHO⁺

acetaldehyde cation

1071

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1072

C₂H₄S

Thiirane

¹A₁

C_2v

1073

CH₂CHSH

Ethenethiol

1074

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1075

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1076

NH₂CHOH⁺

Formamide, O-protonated

1077

CH₂(OH)₂

methanediol

¹A

C₂

1078

CH₃OOH

Methyl peroxide

¹A

C₁

1079

CH₃SSH

Hydrogen methyl disulfide

1080

HSCH₂SH

Methanedithiol

1081

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1082

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1083

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1084

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1085

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1086

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1087

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1088

CH₃OCH₂

methoxymethyl radical

²A

C₁

1089

NH₂CH₂OH

aminomethanol

1090

CH₃CH₂OH

Ethanol

¹A^'

C_s

1091

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1092

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1093

CH₃CH₂SH

ethanethiol

¹A

C₁

1094

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1095

CH₃SCH₃⁺

dimethyl sulfide cation

1096

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1097

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1098

H₂OCH₃OH

water methanol dimer

¹A

C₁

1099

CuF₂

Copper difluoride

²Π_g

D_∞h

1100

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1101

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1102

FCN

Cyanogen fluoride

¹Σ

C_∞v

1103

ClCN

chlorocyanogen

¹Σ

C_∞v

1104

BrCN

Cyanogen bromide

¹Σ

C_∞v

1105

FBO

Boron monofluoride monoxide

1106

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1107

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1108

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1109

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1110

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1111

BeBr₂

Beryllium bromide

1112

CaBr₂

Calcium dibromide

1113

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1114

FCO

Carbonyl fluoride

²A^'

C_s

1115

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1116

ClCO

carbonyl monochloride

²A^'

C_s

1117

BF₂

Boron difluoride radical

²A₁

C_2v

1118

FNO

Nitrosyl fluoride

¹A^'

C_s

1119

ClNO

Nitrosyl chloride

¹A^'

C_s

1120

FNS

Thionitrosyl fluoride

¹A^'

C_s

1121

FSN

Thiazyl fluoride

¹A^'

C_s

1122

OPCl

Phosphorus oxychloride

1123

CF₂

Difluoromethylene

¹A₁

D_∞h

1124

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1125

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1126

CFCl

chlorofluoromethylene

¹A^'

C_s

1127

SiF₂

Silicon difluoride

¹A₁

C_2v

1128

SiF₂

Silicon difluoride

³B₁

C_2v

1129

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1130

CCl₂

dichloromethylene

¹A₁

C_2v

1131

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1132

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1133

GeF₂

Germanium difluoride

¹A₁

C_2v

1134

GeCl₂

Germanium dichloride

¹A₁

C_2v

1135

CBr₂

dibromomethylene

¹A₁

C_2v

1136

CBr₂

dibromomethylene

³B₁

C_2v

1137

FOO

Dioxygen monofluoride radical

²A^"

C_s

1138

FOO⁺

Fluorine dioxide cation

1139

ClOO

chloroperoxy radical

²A^"

C_s

1140

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1141

OClO

Chlorine dioxide

²B₁

D_∞h

1142

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1143

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1144

ClSO

Sulfur chloride oxide

²A^"

C_s

1145

BrOO

Bromine dioxide

1146

OBrO

Bromine dioxide radical

²B₁

C_2v

1147

NF₂

Difluoroamino radical

²B₁

C_2v

1148

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1149

PF₂

Phosphorus difluoride

1150

PF₂⁺

Phosphorus difluoride cation

1151

FClO

chlorosyl fluoride

¹A^'

C_s

1152

F₂O

Difluorine monoxide

¹A₁

C_2v

1153

ClOF

Chlorine hypofluorite

¹A^'

C_s

1154

SF₂

sulfur difluoride

¹A₁

C_2v

1155

SF₂^-

sulfur difluoride anion

²A^'

C_s

1156

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1157

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1158

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1159

SCl₂

Sulfur dichloride

¹A₁

C_2v

1160

SeF₂

Selenium difluoride

1161

SeCl₂

Selenium Dichloride

1162

SBr₂

Sulfur dibromide

1163

SeBr₂

Selenium dibromide

1164

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1165

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1166

Br₃^-

tribromide anion

1167

SFCl

Sulfur chloride fluoride

1168

HCCF

Fluoroacetylene

¹Σ

C_∞v

1169

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1170

HCCCl

Chloroacetylene

¹Σ

C_∞v

1171

HCCBr

bromoacetylene

¹Σ

C_∞v

1172

HFCO

formyl fluoride

¹A^'

C_s

1173

HFCO⁺

formyl fluoride cation

²A^'

C_s

1174

BHF₂

Difluoroborane

¹A₁

C_2v

1175

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1176

CHCl₂

dichloromethyl radical

²B₁

C_2v

1177

CHCl₂

dichloromethyl radical

²A^'

C_s

1178

CHF₂

difluoromethyl radical

²A

C_s

1179

CHF₂⁺

difluoromethyl cation

1180

CHFCl

Chlorofluoromethyl radical

1181

CHFCl⁺

Chlorofluoromethyl cation

1182

CHCl₂⁺

dichloromethyl cation

1183

CHBr₂

dibromomethyl radical

1184

NHF₂

difluoramine

1185

NHCl₂

dichloroamine

1186

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1187

CH₂FCl

fluorochloromethane

¹A^'

C_s

1188

SiH₂F₂

difluorosilane

1189

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1190

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1191

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1192

CH₂Br₂

dibromomethane

¹A₁

C_2v

1193

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1194

CH₃MgBr

Methyl Magnesium Bromide

1195

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1196

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1197

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1198

C₂H₃Br

vinyl bromide

¹A^'

C_s

1199

CH₂FOH

fluoromethanol

1200

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1201

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1202

CHClCH₃

1-chloroethyl radical

²A

C₁

1203

C₂H₅F

fluoroethane

¹A^'

C_s

1204

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1205

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1206

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1207

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1208

C₄

Carbon tetramer

³Σ_g

D_∞h

1209

C₄

Carbon tetramer

1210

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1211

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1212

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1213

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1214

C₄H₄

cyclobutadiene

¹A_g

D_2h

1215

C₄H₄

Tetrahedrane

1216

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1217

C₄H₆

1-Methylcyclopropene

¹A

C₁

1218

C₄H₆

Cyclobutene

¹A₁

C_2v

1219

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1220

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1221

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1222

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1223

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1224

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1225

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1226

C₄H₈

methylcyclopropane

¹A^'

C_s

1227

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1228

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1229

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1230

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1231

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1232

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1233

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1234

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1235

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1236

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1237

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1238

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1239

Li₃N

trilithium nitride

¹A^'

D_3h

1240

Li₃N

trilithium nitride

¹A₁

C_3v

1241

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1242

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1243

P₄

Phosphorus tetramer

¹A₁

T_d

1244

As₄

Arsenic tetramer

¹A₁

T_d

1245

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1246

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1247

H₂CNCN

cyanamide, methylene

1248

HNCCNH

Ethenediimine

1249

C₃H₃N

acrylonitrile

¹A^'

C_s

1250

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1251

CH₃N₃

methyl azide

¹A^'

C_s

1252

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1253

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1254

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1255

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1256

CH₅N₃

Guanidine

¹A

C₁

1257

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1258

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1259

H₂NCHCHNH₂

diaminoethylene

1260

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1261

CH₆N₃⁺

guanidinium

¹A₁

D₃

1262

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1263

CH₇N₃

triaminomethane

1264

C₄H₈

cyclobutane

¹A₁

D_2d

1265

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1266

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1267

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1268

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1269

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1270

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1271

N(SiH₃)₃

trisilylamine

1272

(CH₃)₃NH⁺

protonated trimethyl amine

1273

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1274

K₂O₂

dipotassium dioxide

1275

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1276

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1277

ONNO

NO dimer

¹A_g

trans C2H

1278

ONNO

NO dimer

¹A₁

cis C2V

1279

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1280

CO₃^--

carbonate

¹A₁^'

D_3h

1281

CS₃^--

Carbonotrithioate

1282

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1283

NO₃^-

nitrate anion

¹A₁^'

D_3h

1284

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1285

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1286

SO₃^--

Sulfate dianion

1287

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1288

SeO₃

selenium trioxide

¹A₁^'

D_3h

1289

S₄

Sulfur tetramer

1290

S₄

Sulfur tetramer

1291

S₄

Sulfur tetramer

1292

HCO₃^-

bicarbonate anion

¹A^'

C_s

1293

HNO₃

Nitric acid

¹A^'

C_s

1294

HSO₃

Hydroxysulfonyl radical

²A

C₁

1295

NH₂NO₂

nitramide

¹A^'

C_s

1296

C₃H₂O

Propadienal

1297

C₃H₂O

Propadienal

1298

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1299

C₂H₂O₂⁺

Ethanedial cation

²A_G

C_2h

1300

H₂CO₃

Carbonic acid

¹A₁

C_2v

1301

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1302

H₂SO₃

Sulfurous acid

¹A^'

C_s

1303

C₂H₃NO

Nitrosoethylene

1304

CH₃NCO

methylisocyante

1305

HOCH₂CN

cyanomethanol

1306

CH₃COO^-

acetate anion

¹A^'

eclipsed

1307

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1308

CH₃ONO

Methyl nitrite

¹A^'

C₁

1309

NH₂COOH

Carbamic acid

¹A^'

C_s

1310

NH₂COOH

Carbamic acid

¹A

C₁

1311

H₃BO₃

Boric acid

¹A^'

C_3h

1312

H₃AlO₃

Aluminum hydroxide

1313

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1314

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1315

C₃H₄O

allenol

¹A^'

C_s

1316

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1317

C₃H₄O

Methylketene

¹A^'

C_s

1318

CH₂CHCHO

Acrolein

¹A^'

C_s

1319

CH₂CHCHO

Acrolein

1320

NH₂CONH₂

Urea

¹A

C₂

1321

NH₂CONH₂

Urea

¹A^'

C_s

1322

NH₂CONH₂

Urea

¹A₁

C_2v

1323

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1324

NH₂CSNH₂

Thiourea

¹A

C₂

1325

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1326

CH₃COOH

Acetic acid

¹A^'

C_s

1327

CH₃OCHO

methyl formate

¹A^'

C_s

1328

CHOCH₂OH

hydroxy acetaldehyde

1329

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1330

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1331

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1332

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1333

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1334

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1335

CH₂C(OH)NH₂

1-amino vinyl alchohol

1336

CH₃C(OH)=NH

Ethaninidic acid

1337

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1338

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1339

CH₃CONH₂

Acetamide

¹A^'

C₁

1340

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1341

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1342

CH₃CSNH₂

Ethanethioamide

1343

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1344

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1345

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1346

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1347

C₃H₅OH

Cyclopropanol

¹A

C₁

1348

C₃H₆O

2-Propen-1-ol

¹A

C₁

1349

C₃H₆O

Acetone enol

¹A^'

C_s

1350

C₃H₆O

Oxetane

¹A₁

C_2v

1351

C₃H₆O

Oxetane

¹A^'

C_s

1352

C₃H₆O

Propylene oxide

¹A

C₁

1353

CH₃CH₂CHO

Propanal

¹A^'

C_s

1354

CH₃COCH₃

Acetone

¹A₁

C_2v

1355

CH₃COCH₃

Acetone

³A^"

C_s

1356

CH₃COCH₃^-

acetone anion

²A^'

C_s

1357

C₃H₆S

Thietane

¹A^'

C_s

1358

C₃H₆S

Thiirane, methyl-

¹A

C₁

1359

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1360

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1361

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1362

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1363

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1364

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1365

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1366

C₃H₇OH

1-Propanol

¹A^'

C_s

1367

C₃H₇OH

1-Propanol

1368

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1369

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1370

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1371

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1372

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1373

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1374

Li₂F₂

Lithium fluoride dimer

1375

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1376

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1377

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1378

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1379

FNO₂

Nitryl fluoride

¹A₁

C_2v

1380

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1381

ClNO₂

Nitryl chloride

¹A₁

C_2v

1382

ClONO

chlorine nitrite

¹A^'

CS cis

1383

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1384

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1385

CF₂O

Carbonic difluoride

¹A₁

C_2v

1386

CF₂O⁺

Carbonic difluoride cation

1387

CCl₂O

Phosgene

¹A₁

C_2v

1388

Cl₂CS

Thiophosgene

¹A₁

C_2v

1389

BF₃

Borane, trifluoro-

¹A^'

D_3h

1390

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1391

BF₃⁺

boron trifluoride cation

1392

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1393

BClF₂

Chlorodifluoroborane

1394

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1395

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1396

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1397

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1398

BCl₃⁺

Boron Trichloride cation

1399

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1400

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1401

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1402

BBr₃

Boron tribromide

¹A₁^'

D_3h

1403

ClO₃^-

chlorate anion

¹A₁

C_3v

1404

CF₃

Trifluoromethyl radical

²A₁

C_3v

1405

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1406

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1407

CF₂Cl

difluorochloromethyl radical

1408

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1409

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1410

CFCl₂

dichlorofluoromethyl radical

1411

CCl₃

Trichloromethyl radical

²A₁

C₃

1412

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1413

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1414

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1415

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1416

CBr₃

tribromomethyl radical

1417

FOOF

Perfluoroperoxide

¹A

C₂

1418

ClO₂F

Chloryl fluoride

¹A^'

C_s

1419

F₂SO

Thionyl Fluoride

¹A^'

C_s

1420

ClOOCl

Dichlorine dioxide

¹A

C₂

1421

FSSF

Difluorodisulfane

¹A

C₂

1422

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1423

SOCl₂

thionyl chloride

¹A^'

C_s

1424

SSCl₂

Thiothionyl chloride

1425

SeOCl₂

selenium oxychloride

¹A^'

C_s

1426

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1427

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1428

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1429

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1430

NCl₃

nitrogen trichloride

¹A₁

C_3v

1431

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1432

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1433

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1434

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1435

ClSSCl

Disulfur dichloride

¹A

C₂

1436

SF₃

Sulfur trifluoride

²A^'

C_s

1437

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1438

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1439

BrF₃

Bromine trifluoride

¹A₁

C_2v

1440

HClO₃

Chloric Acid

¹A^'

C_s

1441

HClO₃

Chloric Acid

¹A

C₁

1442

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1443

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1444

SiHF₃

trifluorosilane

1445

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1446

CDCl₃

trichloromethane-d

¹A₁

C_3v

1447

CHCl₃

Chloroform

¹A₁

C_3v

1448

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1449

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1450

CHFClBr

fluorochlorobromomethane

¹A

C₁

1451

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1452

CHBr₂F

dibromofluoromethane

1453

CHBr₃

bromoform

¹A₁

C_3v

1454

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1455

AsF₃H⁺

Arsenic trifluoride, protonated

1456

C₂H₂F₂

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

¹A_g

C_2h

1457

C₂H₂F₂

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

¹A₁

C_2v

1458

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1459

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1460

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1461

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1462

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1463

CHClCHCl

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

¹A_g

C_2h

1464

CHClCHCl

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

¹A₁

C_2v

1465

CHBrCHBr

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

1466

CHBrCHBr

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

1467

CH₃COF

Acetyl fluoride

¹A^'

NULL

1468

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1469

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1470

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1471

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1472

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1473

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1474

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1475

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1476

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1477

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1478

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1479

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1480

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1481

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1482

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1483

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1484

CH₂CHCH₂F

Allyl Fluoride

1485

CH₂CHCH₂F

Allyl Fluoride

1486

CH₃CHCHF

trans-1-Fluoro-1-propene

1487

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1488

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1489

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1490

CH₂FCH₂OH

2-fluoroethanol

1491

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1492

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1493

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1494

CH₂FCH₂CH₃

1-Fluoropropane

1495

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1496

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1497

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1498

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1499

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1500

B₅H₉

pentaborane9

1501

C₅H₄

pentatetraene

1502

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1503

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1504

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1505

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1506

C₅H₆

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

¹A^'

C_s

1507

C₅H₆

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

¹A^'

C_s

1508

C₅H₆

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

¹A^'

C_s

1509

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1510

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1511

C₅H₆

Propellane

¹A₁

D_3h

1512

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1513

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1514

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1515

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1516

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1517

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1518

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1519

C₅H₈

1,4-Pentadiene

¹A

C₂

1520

C₅H₈

1-pentyne

¹A^'

C_s

1521

C₅H₈

2,3-Pentadiene

¹A

C₁

1522

C₅H₈

Bicyclo[1.1.1]pentane

1523

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1524

C₅H₈

Cyclopentene

¹A^'

C_s

1525

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1526

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1527

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1528

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1529

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1530

C₅H₁₀

Cyclopentane

¹A

C₁

1531

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1532

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1533

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1534

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1535

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1536

C₅H₁₂

Pentane

¹A₁

C_2v

1537

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1538

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1539

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1540

C₃H₂N₂

Malononitrile

¹A₁

C_s

1541

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1542

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1543

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1544

C₄H₄N

pyrrolide radical

²A₂

C_2v

1545

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1546

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1547

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1548

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1549

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1550

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1551

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1552

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1553

C₄H₅N

Pyrrole

¹A₁

C_2v

1554

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1555

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1556

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1557

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1558

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1559

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1560

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1561

C₅H₈

Spiropentane

¹A₁

D_2d

1562

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1563

C₄H₉N

Pyrrolidine

¹A^'

C_s

1564

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1565

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1566

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1567

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1568

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1569

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1570

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1571

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1572

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1573

B₂O₃

diboron trioxide

1574

B₂O₃

diboron trioxide

1575

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1576

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1577

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1578

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1579

PO₄^---

phosphate

¹A₁

T_d

1580

SO₄^--

sulfate

¹A₁

T_d

1581

HOONO₂

peroxy nitric acid

¹A

C₁

1582

HSO₄^-

bisulfate anion

¹A^'

C_s

1583

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1584

CHOCOOH

oxo acetic acid

¹A^'

C_s

1585

CHOOCHO

diformyl ether

1586

H₂SO₄

Sulfuric acid

¹A

C₁

1587

H₂SeO₄

Selenic acid

¹A

C₂

1588

C₃H₃NO

Isoxazole

¹A^'

C_s

1589

C₃H₃NO

Oxazole

¹A^'

C_s

1590

C₃H₃NS

Thiazole

1591

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1592

H₃PO₄

Phosphoric Acid

¹A

C₃

1593

C₄H₄O

Furan

¹A₁

C₂

1594

C₄H₄O⁺

Furan cation

¹A₁

C₂

1595

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1596

C₄H₄S

Thiophene

¹A₁

C_2v

1597

C₄H₄Se

selenophene

1598

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1599

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1600

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1601

C₃H₄O₂

propanedial

¹A

C₁

1602

C₃H₄O₂

propenalol

¹A^'

C_s

1603

HOCHCCHOH

allenediol

¹A

C₂

1604

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1605

C₂H₄O₃

trioxolane124

¹A

C₂

1606

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1607

CH₂CHCONH₂

Acrylamide

¹A

C_s

1608

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1609

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1610

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1611

H₂NCH₂COOH

Glycine

¹A^'

C_s

1612

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1613

C₄H₆O

cis-2-butenal

¹A

C_s

1614

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1615

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1616

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1617

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1618

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1619

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1620

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1621

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1622

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1623

CH₂CHSCHCH₂

Divinyl sulfide

1624

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1625

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1626

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1627

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1628

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1629

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1630

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1631

C₃H₇NO

dimethylformamide

¹A^'

C_s

1632

C₃H₇NO

Propanamide

¹A^'

C₁

1633

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1634

C₄H₈O

Cyclobutanol

¹A^'

C₁

1635

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1636

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1637

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1638

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1639

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1640

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1641

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1642

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1643

C₃H₈O₂

Propylene glycol

¹A

C₁

1644

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1645

C₄H₁₀O

1-Butanol

¹A^'

C_s

1646

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1647

C₄H₁₀O

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

¹A

C₁

1648

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1649

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1650

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1651

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1652

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1653

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1654

C₄H₉SH

1-Butanethiol

1655

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1656

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1657

FNO₃

Fluorine nitrate

¹A^'

C_s

1658

ClONO₂

Chlorine nitrate

¹A^'

C_s

1659

BrONO₂

Bromine nitrate

¹A^'

C_s

1660

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1661

ClO₄^-

perchlorate anion

¹A₁

T_d

1662

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1663

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1664

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1665

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1666

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1667

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1668

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1669

CF₄

Carbon tetrafluoride

¹A₁

T_d

1670

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1671

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1672

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1673

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1674

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1675

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1676

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1677

CCl₄

Carbon tetrachloride

¹A₁

T_d

1678

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1679

CBrCl₂F

bromodichlorofluoromethane

1680

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1681

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1682

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1683

CBr₂ClF

dibromochlorofluoromethane

1684

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1685

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1686

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1687

CBr₄

Carbon tetrabromide

¹A₁

T_d

1688

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1689

GeBr₄

Germanium tetrabromide

1690

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1691

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1692

SeF₄

Selenium tetrafluoride

1693

SCl₄

Sulfur tetrachloride

1694

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1695

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1696

HClO₄

perchloric acid

¹A

C_s

1697

HSO₃F

Fluorosulfonic acid

¹A

C₁

1698

CF₃OH

trifluoromethanol

¹A^'

C_s

1699

CH₂ClCCCl

1,3-dichloropropyne

1700

CHCl₂CCH

3,3-dichloropropyne

1701

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1702

CHCl₂CHO

dichloroacetaldehyde

1703

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1704

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1705

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1706

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1707

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1708

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1709

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1710

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1711

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1712

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1713

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1714

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1715

CH₂FCH₂CH₂F

1,3-difluoropropane

1716

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1717

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1718

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1719

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1720

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1721

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1722

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1723

CH₃CClCHCH₃

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

¹A^'

C_s

1724

CH₃CClCHCH₃

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

¹A^'

C_s

1725

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1726

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1727

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1728

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1729

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1730

C₂H₂N₂O

Furazan

1731

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1732

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1733

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1734

C₆H₄

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

¹A_g

C_s

1735

C₆H₄

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

¹A₁

C_2v

1736

C₆H₄

Benzyne

¹A₁

C_2v

1737

C₆H₅

phenyl

²A₁

C_2v

1738

C₆H₅^-

phenyl anion

¹A₁

C_2v

1739

C₆H₆

Prismane

1740

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1741

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1742

C₆H₆

Benzene

¹A_1g

D_6h

1743

C₆H₆

Benzvalene

¹A₁

C_2v

1744

C₆H₆

Dewar Benzene

1745

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1746

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1747

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1748

C₆H₈

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

¹A_g

C_s

1749

C₆H₈

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

¹A^'

C_2h

1750

C₆H₈

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

¹A₁

C_2v

1751

C₆H₈

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

¹A₁

C_2v

1752

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1753

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1754

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1755

C₆H₈

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

¹A_g

D_2h

1756

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1757

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1758

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1759

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1760

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1761

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1762

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1763

C₆H₁₀

1-Hexyne

¹A^'

C_s

1764

C₆H₁₀

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

¹A_g

C_2h

1765

C₆H₁₀

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

¹A^'

C_s

1766

C₆H₁₀

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

¹A^'

C_s

1767

C₆H₁₀

2-Hexyne

¹A^'

C₁

1768

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1769

C₆H₁₀

cyclohexene

¹A

C₂

1770

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1771

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1772

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1773

C₆H₁₂

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

¹A

C_s

1774

C₆H₁₂

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

¹A_g

C_2h

1775

C₆H₁₂

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

¹A^'

C_s

1776

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1777

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1778

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1779

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1780

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1781

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1782

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1783

C₆H₁₂

3-methylenepentane

¹A

C₁

1784

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1785

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1786

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1787

C₆H₁₂

Cyclohexane

¹A

twist boat

1788

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1789

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1790

C₆H₁₂

hex-1-ene

¹A^'

C_s

1791

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1792

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1793

C₆H₁₄

Hexane

¹A_g

C_2h

1794

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1795

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1796

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1797

N₃P₃

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

1798

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1799

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1800

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1801

CH₃N₅

5-Aminotetrazole

¹A

C₁

1802

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1803

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1804

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1805

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1806

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1807

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1808

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1809

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1810

C₅H₅N

Pyridine

¹A₁

C_2v

1811

B₃N₃H₆

borazine

¹A₁^'

D_3h

1812

C₆H₆

Fulvene

¹A₁

C_2v

1813

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1814

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1815

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1816

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1817

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1818

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1819

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1820

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1821

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1822

C₅H₉N

Pentanenitrile

¹A^'

C_s

1823

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1824

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1825

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1826

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1827

C₅H₁₁N

Piperidine

¹A^'

NH axial

1828

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1829

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1830

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1831

C₂O₄^--

oxalate anion

¹A_g

D_2h

1832

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1833

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1834

C₃H₂O₃

vinylene carbonate

1835

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1836

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1837

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1838

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1839

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1840

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1841

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1842

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1843

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1844

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1845

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1846

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1847

C₄H₅NS

4-Methylthiazole

¹A

C₁

1848

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1849

C₅H₆O

2H-Pyran

1850

C₅H₆O

2-methylfuran

¹A^'

C_s

1851

C₅H₆O

3-Methylfuran

¹A^'

C_s

1852

C₅H₆O

Pentadienal

1853

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1854

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1855

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1856

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1857

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1858

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1859

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1860

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1861

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1862

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1863

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1864

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1865

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1866

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1867

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1868

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1869

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1870

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1871

C₄H₇NO

Methacrylamide

¹A

C₁

1872

C₄H₇NO

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

¹A^'

C₁

1873

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1874

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1875

C₃H₇ONO

Propyl nitrite

¹A

C₁

1876

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1877

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1878

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1879

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1880

NH₂COOC₂H₅

Urethane

¹A

C₁

1881

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1882

C₅H₈O

Cyclopentanone

¹A

C₂

1883

C₅H₈O

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

¹A

C₁

1884

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1885

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1886

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1887

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1888

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1889

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1890

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1891

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1892

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1893

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1894

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1895

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1896

C₄H₉NO

Butanamide

¹A

C₁

1897

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1898

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1899

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1900

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1901

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1902

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1903

C₅H₁₀O

Cyclopentanol

¹A

C₁

1904

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1905

C₅H₁₀O

Pentanal

¹A^'

C₁

1906

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1907

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1908

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1909

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1910

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1911

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1912

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1913

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1914

C₄H₁₀O₂

1,4-Butanediol

1915

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1916

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1917

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1918

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1919

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1920

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1921

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1922

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1923

C₅H₁₂O

2-Pentanol

¹A

C₁

1924

C₅H₁₂O

3-Pentanol

¹A

C₁

1925

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1926

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1927

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1928

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1929

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1930

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1931

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1932

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1933

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1934

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1935

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1936

C₅H₁₂S

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

¹A^'

C₁

1937

C₄F₂

difluorobutadiyne

1938

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1939

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1940

CF₃CN⁺

Acetonitrile, trifluoro- cation

²A^'

C_s

1941

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1942

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1943

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1944

C₂F₄⁺

Tetrafluoroethylene cation

²B_3u

D_2h

1945

C₂ClF₃

Ethene, chlorotrifluoro-

1946

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1947

CFClCClF

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

¹A_G

C_2h

1948

CFClCFCl

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

¹A₁

C_2v

1949

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1950

C₂Br₄

tetrabromoethene

1951

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1952

SiF₅^-

silicon pentafluoride anion

1953

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1954

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1955

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1956

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1957

SF₅

Sulfur pentafluoride

²A₁

C_4v

1958

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1959

BrF₅

bromine pentafluoride

¹A₁

C_4v

1960

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1961

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1962

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1963

CHFClCHClF

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

¹A_G

C_i

1964

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1965

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1966

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1967

CHFClCHFCl

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

¹A

C₂

1968

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1969

CHCl₂CHCl₂

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

1970

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1971

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1972

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1973

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1974

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1975

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1976

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1977

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1978

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1979

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1980

C₄H₈Cl₂

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

¹A_g

C_i

1981

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1982

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1983

C₄H₈O₂

Butanoic acid

¹A

C₁

1984

C₆H₅CH₂

benzyl radical

²B₁

C_s

1985

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1986

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1987

C₆H₅CH₃

toluene

¹A^'

C_s

1988

C₇H₈

Norbornadiene

¹A₁

C_2v

1989

C₇H₁₂

Norbornane

¹A₁

C_2v

1990

C₇H₁₄

cycloheptane

¹A

C₂

1991

C₇H₁₆

2-methylhexane

¹A

C₁

1992

C₇H₁₆

3-methylhexane

¹A

C₁

1993

C₇H₁₆

heptane

¹A₁

C_2v

1994

CH(CN)₃

tricyanomethane

1995

HN=C=C(CN)₂

Dicyanoketenimine

1996

C₆H₇N

2-Methylpyridine

¹A^'

C_s

1997

C₆H₅NH₂

aniline

¹A^'

C_s

1998

C₆H₁₅N

triethylamine

¹A

C₃

1999

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2000

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2001

C₅H₄O₂

furfural

¹A^'

OCCO cis

2002

C₅H₄O₂

furfural

¹A^'

OCCO trans

2003

C₆H₅O

phenoxy radical

²B₁

C_2v

2004

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2005

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2006

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2007

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2008

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2009

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2010

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2011

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2012

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2013

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2014

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2015

C₆H₅OH

phenol

¹A^'

C_s

2016

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2017

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2018

C₅H₈O₂

Acetylacetone

2019

C₇H₁₀

Norbornene

2020

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2021

C₆H₁₂O

Oxepane

2022

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2023

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2024

F₂CCCF₂

tetrafluoroallene

2025

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2026

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2027

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2028

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2029

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2030

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2031

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2032

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2033

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2034

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2035

C₆H₅Br

bromobenzene

¹A₁

C_2v

2036

C₈H₆

Calicene

¹A₁

C_2v

2037

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2038

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2039

C₈H₆

Pentalene

¹A_g

C_2h

2040

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2041

C₈H₈

cubane

¹A_1G

O_h

2042

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2043

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2044

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2045

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2046

C₈H₁₆

cyclooctane

¹A₁

D_4d

2047

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2048

C₈H₁₈

Octane

¹A_G

C_2h

2049

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2050

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2051

S₄N₄

Tetrasulfur tetranitride

2052

S₈

Octasulfur

¹A₁

D_4d

2053

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2054

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2055

C₆H₅OCH₃

Anisole

¹A^'

C_s

2056

C₅H₉NO₂

Proline

¹A

C₁

2057

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2058

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2059

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2060

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2061

CF₂ClCF₂Cl

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

¹A_g

C_2h

2062

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2063

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2064

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2065

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2066

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2067

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2068

C₆H₄Cl₂

1,4-dichlorobenzene

2069

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2070

C₉H₈

Indene

¹A^'

C_s

2071

C₉H₈

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

¹A₁

D_2d

2072

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2073

C₉H₂₀

Nonane

¹A₁

C_2v

2074

C(CN)₄

tetracyanomethane

¹A₁

T_d

2075

C₅H₄N₄

purine

¹A

C_s

2076

C₈H₇N

Indole

¹A^'

C_s

2077

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2078

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2079

C₆H₅COOH

benzoic acid

¹A^'

C_s

2080

CH₃COC₆H₅

acetophenone

¹A

C₁

2081

C₃Cl₃N₃

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

¹A₁^'

D_3h

2082

C₃F₆

hexafluoropropene

2083

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2084

C₈H₁₈O

1-Octanol

2085

C₁₀H₈

Azulene

¹A₁

C_2v

2086

C₁₀H₈

naphthalene

¹A_g

D_2h

2087

C₁₀H₁₀

bullvalene

2088

C₁₀H₁₆

adamantane

¹A₁

T_d

2089

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2090

C₁₀H₂₂

Decane

¹A_G

C_2h

2091

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2092

C₄F₆

perfluorobutadiene

¹A

C₂

2093

C₃F₈

perfluoropropane

¹A₁

C_2v

2094

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2095

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2096

C₁₂H₈

biphenylene

¹A_g

D_2h

2097

C₁₂H₁₀

biphenyl

¹A

D₂

2098

C₁₂H₁₀

Heptalene

¹A

C₂

2099

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2100

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2101

S₂F₁₀

disulphur decafluoride

2102

C₁₃H₁₀

Fluorene

2103

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2104

C₁₄H₁₄

Bibenzyl

¹A

C₂

2105

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2106

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2107

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2108

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2109

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2110

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	He^-	Helium atom anion	he-
6	HeH⁺	Helium hydride cation	heh+
7	Na^-	Sodium atom anion	na-
8	K^-	Potassium atom anion	k-
9	K⁺	Potassium atom cation	k+
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	Be^-	Beryllium atom anion	be-
13	Mg^-	Magnesium atom anion	mg-
14	Ca^-	Calcium atom anion	ca-
15	Ca⁺	Calcium atom cation	ca+
16	Zn^-	Zinc atom anion	zn-
17	Zn⁺	Zinc atom cation	zn+
18	CaH₂	Calcium Hydride	cah2
19	B^-	Boron atom anion	b-
20	BH₃^-	boron trihydride anion	bh3-
21	C^-	Carbon atom anion	c-
22	Ti^-	Titanium atom anion	ti-
23	Ti⁺	Titanium atom cation	ti+
24	Sn	Tin atom	sn
25	Sn⁺	Tin cation	sn+
26	CH⁺	Methylidyne cation	ch+
27	SnH₄	Stannane	snh4
28	N^-	Nitrogen atom anion	n-
29	P^-	Phosphorus atom anion	p-
30	P⁺	Phosphorus atom cation	p+
31	Sb	Antimony atom	sb
32	SbH	Antimony monohydride	sbh
33	SbH₃	Stibine	sbh3
34	O^-	Oxygen atom anion	o-
35	Cr	Chromium atom	cr
36	Te	Tellurium atom	te
37	Te⁺	Tellurium atom cation	te+
38	TeH	Telluryl radical	teh
39	H₂Te	Hydrogen Telluride	h2te
40	Mn	Manganese atom	mn
41	I	Iodine atom	iodine
42	I^-	Iodine atom anion	iodine-
43	I⁺	Iodine atom cation	iodine+
44	HI	Hydrogen iodide	hi
45	HI⁺	Hydrogen iodide cation	hi+
46	H₂I⁺	Iodonium	h2i+
47	Ne^-	Neon atom anion	ne-
48	Ar^-	Argon atom anion	ar-
49	Ar⁺	Argon atom cation	ar+
50	Xe	Xenon atom	xe
51	NeH⁺	neon hydrogen cation	neh+
52	XeH⁺	Xenon, protonated	xeh+
53	Co	Cobalt atom	cobalt
54	Ni	Nickel atom	ni
55	CCH₂	vinylidene	vinylidene
56	CuCH₃	monomethyl copper	cuch3
57	C₂H₅	Ethyl radical	c2h5
58	C₂H₅⁺	Ethyl cation	c2h5+
59	LiN⁺	Lithium Nitride cation	lin+
60	SbN	Antimony nitride	sbn
61	As₂	Arsenic diatomic	as2
62	HCN^-	Hydrogen cyanide anion	hcn-
63	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
64	H₂CN⁺	hydrocyanonium cation	h2cn+
65	HCNH⁺	N-protonated HCN	hcnh+
66	CH₃NH₃⁺	protonated methylamine	ch3nh3+
67	ZnS	Zinc sulfide	zns
68	AsO	Arsenic monoxide	aso
69	TeO	Tellurium monoxide	teo
70	Te₂	Tellurium diatomic	te2
71	HCS^-	Thioformyl anion	hcs-
72	HCS⁺	Thioformyl cation	hcs+
73	HNS	Sulfur imide	hns
74	LiI	Lithium Iodide	lii
75	NaI	Sodium Iodide	nai
76	KI	Potassium Iodide	ki
77	ZnF^-	Zinc monofluoride anion	znf-
78	ZnF⁺	Zinc monofluoride cation	znf+
79	AlI	Aluminum monoiodide	ali
80	SbF	Antimony monofluoride	sbf
81	SbCl	Antimony monochloride	sbcl
82	IO	Iodine monoxide	io
83	IF	Iodine monofluoride	if
84	ICl	Iodine monochloride	icl
85	IBr	Iodine monobromide	ibr
86	I₂	Iodine diatomic	i2
87	I₂⁺	Iodine diatomic cation	i2+
88	HOI	Hypoiodous acid	hoi
89	FHF	Hydrogen difluoride	fhf
90	H₂F₂	Hydrogen fluoride dimer	h2f2
91	CH₃I	methyl iodide	ch3i
92	SiH₃I	Silyl Iodide	sih3i
93	C₃H₃^-	Propargyl anion	c3h3-
94	C₃H₃⁺	cyclopropenyl cation	cpr+
95	CuCN	Copper cyanide	cucn
96	N₃^-	azide anion	n3-
97	HCNN	diazomethyl radical	hcnn
98	CH₂NCH₃	N-methylmethanimine	nmm
99	NH₂BHNH₂	diaminoborane	nh2bhnh2
100	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
101	CNO^-	fulminate	cno-
102	NCO^-	cyanate	nco-
103	SCN^-	thiocyanide anion	scn-
104	BO₂^-	Boron dioxide anion	bo2-
105	BO₂⁺	Boron dioxide cation	bo2+
106	CO₂^-	Carbon dioxide anion	co2-
107	SCTe	Carbon sulfide Telluride	scte
108	PO₂^-	Phosphorus dioxide anion	po2-
109	TeO₂	Tellurium Dioxide	teo2
110	CS₂H⁺	Carbon disulfide, protonated	cs2h+
111	HNNO	nitrosoazane	hnno
112	CH₂CHO	Vinyloxy radical	ch2cho
113	CH₂OOH	CH2OOH radical	ch2ooh
114	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
115	ICN	Cyanogen iodide	icn
116	ZnCl₂	Zinc dichloride	zncl2
117	BrNO	Nitrosyl bromide	brno
118	INO	Nitrosyl iodide	ino
119	CCl₂^-	dichloromethylene anion	ccl2-
120	ClS₂	Sulfur chloride	cls2
121	BrOCl	Bromine hypochlorite	brocl
122	BrOBr	Bromine oxide	brobr
123	I₃^-	triiodide	i3-
124	COHCl	Formyl chloride	cohcl
125	COHBr	Formyl bromide	cohbr
126	HOClO	Chlorous acid	hoclo
127	CH₂FI	fluoroiodomethane	ch2fi
128	CH₂ClI	chloroiodomethane	ch2cli
129	CH₂BrI	bromoiodomethane	ch2bri
130	CH₂I₂	Diiodomethane	ch2i2
131	C₂H₃I	Vinyl iodide	c2h3i
132	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
133	C₂H₅I	Ethyl iodide	c2h5i
134	XeF₂	Xenon difluoride	xef2
135	B(CH₃)₃	trimethylborane	bme3
136	C₃H₇N	Azetidine	azet
137	As(CH₃)₃	trimethyl arsine	tmas
138	Li₂O₂	dilithium dioxide	li2o2
139	SO₃^-	Sulfur trioxide anion	so3-
140	TeO₃	Tellurium trioxide	teo3
141	C₂H₂CO	cyclopropenone	c2h2co
142	HCCCHO	2-propynal	hcccho
143	H₂CS₃	thiocarbonic acid	h2cs3
144	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
145	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
146	Na₂F₂	Sodium Fluoride Dimer	na2f2
147	BrONO	Bromine nitrite	brono
148	COFCl	Carbonic chloride fluoride	cofcl
149	COBr₂	Carbonic dibromide	cobr2
150	BF₃^-	Borane, trifluoro- anion	bf3-
151	AlBr₃	Aluminum Bromide	albr3
152	ClO₃	Chlorine trioxide	clo3
153	BrO₃^-	Bromate anion	bro3-
154	AsF₃	Arsenic trifluoride	asf3
155	SbF₃	Antimony Trifluoride	sbf3
156	SbCl₃	Antimony Trichloride	sbcl3
157	AsBr₃	Arsenic tribromide	asbr3
158	NI₃	Nitrogen triiodide	ni3
159	PI₃	Phosphorus triiodide	pi3
160	IF₃	iodone trifluoride	if3
161	CHF₂I	difluoroiodomethane	chf2i
162	CHFClI	fluorochloroiodomethane	chfcli
163	CHCl₂I	dichloroiodomethane	chcl2i
164	CHClBr₂	Methane, dibromochloro-	chclbr2
165	CHI₃	Iodoform	chi3
166	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
167	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
168	CH₂CFCH₃	2-fluoropropene	2fpro
169	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
170	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
171	C₂H₃N₃	1H-1,2,4-Triazole	c288880
172	C₄H₅N	2H-pyrrole	pyrrole2
173	C₄H₅N	3H-pyrrole	pyrrole3
174	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
175	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
176	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
177	C₄H₈O	Furan, tetrahydro-	thf
178	C₄H₁₀O⁺	1-Butanol cation	butanol1+
179	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
180	CCl₄⁺	Carbon tetrachloride cation	ccl4+
181	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
182	CF₃I	trifluoroiodomethane	cf3i
183	CCl₃I	trichloroiodomethane	ccl3i
184	CFClBrI	fluorochlorobromoiodomethane	cfclbri
185	CF₂I₂	difluorodiiodomethane	cf2i2
186	CCl₂I₂	dichlorodiiodomethane	ccl2i2
187	CBr₃I	tribromoiododmethane	cbr3i
188	CI₄	tetraiodomethane	ci4
189	SiI₄	silicon tetraiodide	sii4
190	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
191	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
192	CHClCCHCl	1,3-dichloroallene	chclcchcl
193	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
194	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
195	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
196	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
197	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
198	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
199	C₄H₉F	1-fluorobutane	butaf1
200	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
201	XeF₄	Xenon tetrafluoride	xef4
202	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
203	C₆H₆⁺	Benzene cation	c6h6+
204	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
205	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
206	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
207	C₅H₅N	E-2,4-pentadienenitrile	bdcn
208	Li₂CO₃	Lithium Carbonate	li2co3
209	C₄H₄O₂	2(5H)-Furanone	furanone
210	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
211	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
212	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
213	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
214	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
215	C₂FCl₃	fluorotrichloroethene	c2fcl3
216	SbCl₅	Antimony pentachloride	sbcl5
217	IF₅	pentafluoroiodine	if5
218	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
219	C₇H₈	cycloheptatriene	cht
220	C₇H₈	Quadricyclane	qucy
221	C₆H₁₃N	2-Methylpiperidine	pip2m
222	C₆H₁₃N	cyclohexanamine	cham
223	C₄H₂O₃	Maleic Anhydride	malan
224	C₆H₆O	2,4-Cyclohexadienone	c24599573
225	C₆H₅SH	Benzenethiol	phsh
226	C₄H₈O₂S	Sulfolane	sulfolane
227	CH(C₂H₃)₃	trivinyl methane	tvm
228	C₆H₁₂O	hexanal	c6h12o
229	CF₃COCl	trifluoroacetyl chloride	cf3cocl
230	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
231	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
232	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
233	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
234	CH₃C₆H₄CH₃	paraxylene	pxylene
235	C₆H₅CN	phenyl cyanide	phcn
236	C₄O₄^--	squarate dianion	c4o4--
237	C₄H₄N₂O₂	Uracil	uracil
238	C₆H₁₂O₂	Methyl pivalate	c598981
239	C₆H₁₂O₂	Hexanoic acid	hexa
240	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
241	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
242	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
243	IF₇	Iodine heptafluoride	if7
244	C₆H₄F₂	metadifluorobenzene	mdfb
245	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
246	Fe(CO)₅	Iron pentacarbonyl	ipc
247	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
248	C₁₂H₈	Acenaphthylene	acenaph
249	C₁₄H₁₀	Phenanthrene	phenanthrene
250	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

He^-

Helium atom anion

he-

HeH⁺

Helium hydride cation

heh+

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

CaH₂

Calcium Hydride

cah2

B^-

Boron atom anion

BH₃^-

boron trihydride anion

bh3-

C^-

Carbon atom anion

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH⁺

Methylidyne cation

ch+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

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+

Ne^-

Neon atom anion

ne-

Ar^-

Argon atom anion

ar-

Ar⁺

Argon atom cation

ar+

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

CCH₂

vinylidene

CuCH₃

monomethyl copper

cuch3

C₂H₅

Ethyl radical

c2h5

C₂H₅⁺

Ethyl cation

c2h5+

LiN⁺

Lithium Nitride cation

lin+

SbN

Antimony nitride

sbn

As₂

Arsenic diatomic

as2

HCN^-

Hydrogen cyanide anion

hcn-

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

H₂CN⁺

hydrocyanonium cation

h2cn+

HCNH⁺

N-protonated HCN

hcnh+

CH₃NH₃⁺

protonated methylamine

ch3nh3+

ZnS

Zinc sulfide

zns

AsO

Arsenic monoxide

aso

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

HCS^-

Thioformyl anion

hcs-

HCS⁺

Thioformyl cation

hcs+

HNS

Sulfur imide

hns

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

C₃H₃^-

Propargyl anion

c3h3-

C₃H₃⁺

cyclopropenyl cation

cpr+

CuCN

Copper cyanide

cucn

N₃^-

azide anion

n3-

HCNN

diazomethyl radical

hcnn

CH₂NCH₃

N-methylmethanimine

nmm

NH₂BHNH₂

diaminoborane

nh2bhnh2

100

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

101

CNO^-

fulminate

cno-

102

NCO^-

cyanate

nco-

103

SCN^-

thiocyanide anion

scn-

104

BO₂^-

Boron dioxide anion

bo2-

105

BO₂⁺

Boron dioxide cation

bo2+

106

CO₂^-

Carbon dioxide anion

co2-

107

SCTe

Carbon sulfide Telluride

scte

108

PO₂^-

Phosphorus dioxide anion

po2-

109

TeO₂

Tellurium Dioxide

teo2

110

CS₂H⁺

Carbon disulfide, protonated

cs2h+

111

HNNO

nitrosoazane

hnno

112

CH₂CHO

Vinyloxy radical

ch2cho

113

CH₂OOH

CH2OOH radical

ch2ooh

114

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

115

ICN

Cyanogen iodide

icn

116

ZnCl₂

Zinc dichloride

zncl2

117

BrNO

Nitrosyl bromide

brno

118

INO

Nitrosyl iodide

ino

119

CCl₂^-

dichloromethylene anion

ccl2-

120

ClS₂

Sulfur chloride

cls2

121

BrOCl

Bromine hypochlorite

brocl

122

BrOBr

Bromine oxide

brobr

123

I₃^-

triiodide

i3-

124

COHCl

Formyl chloride

cohcl

125

COHBr

Formyl bromide

cohbr

126

HOClO

Chlorous acid

hoclo

127

CH₂FI

fluoroiodomethane

ch2fi

128

CH₂ClI

chloroiodomethane

ch2cli

129

CH₂BrI

bromoiodomethane

ch2bri

130

CH₂I₂

Diiodomethane

ch2i2

131

C₂H₃I

Vinyl iodide

c2h3i

132

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

133

C₂H₅I

Ethyl iodide

c2h5i

134

XeF₂

Xenon difluoride

xef2

135

B(CH₃)₃

trimethylborane

bme3

136

C₃H₇N

Azetidine

azet

137

As(CH₃)₃

trimethyl arsine

tmas

138

Li₂O₂

dilithium dioxide

li2o2

139

SO₃^-

Sulfur trioxide anion

so3-

140

TeO₃

Tellurium trioxide

teo3

141

C₂H₂CO

cyclopropenone

c2h2co

142

HCCCHO

2-propynal

hcccho

143

H₂CS₃

thiocarbonic acid

h2cs3

144

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

145

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

146

Na₂F₂

Sodium Fluoride Dimer

na2f2

147

BrONO

Bromine nitrite

brono

148

COFCl

Carbonic chloride fluoride

cofcl

149

COBr₂

Carbonic dibromide

cobr2

150

BF₃^-

Borane, trifluoro- anion

bf3-

151

AlBr₃

Aluminum Bromide

albr3

152

ClO₃

Chlorine trioxide

clo3

153

BrO₃^-

Bromate anion

bro3-

154

AsF₃

Arsenic trifluoride

asf3

155

SbF₃

Antimony Trifluoride

sbf3

156

SbCl₃

Antimony Trichloride

sbcl3

157

AsBr₃

Arsenic tribromide

asbr3

158

NI₃

Nitrogen triiodide

ni3

159

PI₃

Phosphorus triiodide

pi3

160

IF₃

iodone trifluoride

if3

161

CHF₂I

difluoroiodomethane

chf2i

162

CHFClI

fluorochloroiodomethane

chfcli

163

CHCl₂I

dichloroiodomethane

chcl2i

164

CHClBr₂

Methane, dibromochloro-

chclbr2

165

CHI₃

Iodoform

chi3

166

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

167

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

168

CH₂CFCH₃

2-fluoropropene

2fpro

169

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

170

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

171

C₂H₃N₃

1H-1,2,4-Triazole

c288880

172

C₄H₅N

2H-pyrrole

pyrrole2

173

C₄H₅N

3H-pyrrole

pyrrole3

174

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

175

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

176

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

177

C₄H₈O

Furan, tetrahydro-

thf

178

C₄H₁₀O⁺

1-Butanol cation

butanol1+

179

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

180

CCl₄⁺

Carbon tetrachloride cation

ccl4+

181

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

182

CF₃I

trifluoroiodomethane

cf3i

183

CCl₃I

trichloroiodomethane

ccl3i

184

CFClBrI

fluorochlorobromoiodomethane

cfclbri

185

CF₂I₂

difluorodiiodomethane

cf2i2

186

CCl₂I₂

dichlorodiiodomethane

ccl2i2

187

CBr₃I

tribromoiododmethane

cbr3i

188

CI₄

tetraiodomethane

ci4

189

SiI₄

silicon tetraiodide

sii4

190

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

191

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

192

CHClCCHCl

1,3-dichloroallene

chclcchcl

193

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

194

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

195

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

196

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

197

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

198

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

199

C₄H₉F

1-fluorobutane

butaf1

200

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

201

XeF₄

Xenon tetrafluoride

xef4

202

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

203

C₆H₆⁺

Benzene cation

c6h6+

204

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

205

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

206

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

207

C₅H₅N

E-2,4-pentadienenitrile

bdcn

208

Li₂CO₃

Lithium Carbonate

li2co3

209

C₄H₄O₂

2(5H)-Furanone

furanone

210

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

211

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

212

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

213

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

214

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

215

C₂FCl₃

fluorotrichloroethene

c2fcl3

216

SbCl₅

Antimony pentachloride

sbcl5

217

IF₅

pentafluoroiodine

if5

218

C₄H₈Cl₂

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

c2211678

219

C₇H₈

cycloheptatriene

cht

220

C₇H₈

Quadricyclane

qucy

221

C₆H₁₃N

2-Methylpiperidine

pip2m

222

C₆H₁₃N

cyclohexanamine

cham

223

C₄H₂O₃

Maleic Anhydride

malan

224

C₆H₆O

2,4-Cyclohexadienone

c24599573

225

C₆H₅SH

Benzenethiol

phsh

226

C₄H₈O₂S

Sulfolane

sulfolane

227

CH(C₂H₃)₃

trivinyl methane

tvm

228

C₆H₁₂O

hexanal

c6h12o

229

CF₃COCl

trifluoroacetyl chloride

cf3cocl

230

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

231

CF₃CHCl₂

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

cf3chcl2

232

CHCl₂CClF₂

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

chcl2cclf2

233

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

234

CH₃C₆H₄CH₃

paraxylene

pxylene

235

C₆H₅CN

phenyl cyanide

phcn

236

C₄O₄^--

squarate dianion

c4o4--

237

C₄H₄N₂O₂

Uracil

uracil

238

C₆H₁₂O₂

Methyl pivalate

c598981

239

C₆H₁₂O₂

Hexanoic acid

hexa

240

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

241

CF₂ClCFCl₂

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

cf2clcfcl2

242

CF₃CCl₃

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

cf3ccl3

243

IF₇

Iodine heptafluoride

if7

244

C₆H₄F₂

metadifluorobenzene

mdfb

245

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

246

Fe(CO)₅

Iron pentacarbonyl

ipc

247

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

248

C₁₂H₈

Acenaphthylene

acenaph

249

C₁₄H₁₀

Phenanthrene

phenanthrene

250

C₁₈H₁₂

Tetracene

tetracene

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