CCCBDB List of Species with completed calculations

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List of which calculations are completed at BLYP /STO-3G

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	K	Potassium atom	²S	K_h
22	K^-	Potassium atom anion	¹S	K_h
23	K⁺	Potassium atom cation	¹S	K_h
24	Cu	Copper atom	²S	K_h
25	Cu^-	Copper atom anion	¹S	K_h
26	Cu⁺	Copper atom cation	¹S	K_h
27	LiH	Lithium Hydride	¹Σ	C_∞v
28	LiH^-	lithium hydride anion	²Σ	C_∞v
29	LiH⁺	lithium hydride cation	²Σ	C_∞v
30	NaH	sodium hydride	¹Σ	C_∞v
31	NaH^-	sodium hydride anion	²Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
35	Be	Beryllium atom	¹S	K_h
36	Be^-	Beryllium atom anion	²P	K_h
37	Be⁺	Beryllium atom cation	²S	K_h
38	Mg	Magnesium atom	¹S	K_h
39	Mg^-	Magnesium atom anion	²P	K_h
40	Mg⁺	Magnesium atom cation	²S	K_h
41	Ca	Calcium atom	¹S	K_h
42	Ca^-	Calcium atom anion	²D	K_h
43	Ca⁺	Calcium atom cation	²S	K_h
44	BeH	beryllium monohydride	²Σ	C_∞v
45	BeH^-	berylium monohydride anion	¹Σ	C_∞v
46	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
47	MgH	magnesium monohydride	²Σ	C_∞v
48	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
49	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
50	CaH	Calcium monohydride	²Σ	C_∞v
51	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
52	TiH	Titanium monohydride	⁴Φ	C_∞v
53	ZnH	Zinc monohydride	²Σ	C_∞v
54	ZnH⁺	Zinc, protonated
55	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
56	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
57	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
58	BeH₂⁺	Beryllium dihydride cation
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹A₁	C_2v
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc⁺	Scandium cation	³D	K_h
71	Ga	Gallium atom	²P
72	Ga^-	Gallium atom anion	³P	O_h
73	Ga⁺	Gallium atom cation	¹S
74	BH	Boron monohydride	¹Σ	C_∞v
75	BH	Boron monohydride	³Π	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	BH⁺	boron monohydride cation	²Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂	boron dihydride	²A₁	C_2v
86	BH₂^-	boron dihydride anion	³B₁	C_2v
87	BH₂^-	boron dihydride anion	¹A₁	C_2v
88	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
89	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
90	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
91	BH₃	boron trihydride	¹A₁^'	D_3h
92	BH₃^-	boron trihydride anion	²A₂^"	D_3h
93	BH₃⁺	boron trihydride cation	²E^'	D_3h
94	BH₃⁺	boron trihydride cation	²B₂	C_2v
95	BH₃⁺	boron trihydride cation		C_2v
96	AlH₃	aluminum trihydride	¹A₁^'	D_3h
97	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
98	AlH₃^-	aluminum trihydride anion		C_3v
99	AlH₃⁺	aluminum trihydride cation	²E	D_3h
100	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
101	ScH₃	Scandium trihydride	¹A₁^'	D_3h
102	ScH₃	Scandium trihydride	¹A₁	C_3v
103	GaH₃	Gallium trihydride	¹A₁^'	D_3h
104	BH₄	borohydride	²B₂	C_2v
105	BH₄	borohydride	²B₂	D_2d
106	BH₄^-	borohydride anion	¹A₁	T_d
107	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
108	C	Carbon atom	³P₀	K_h
109	C	Carbon atom	³P₁	K_h
110	C^-	Carbon atom anion	⁴S	K_h
111	C^-	Carbon atom anion	²D	K_h
112	C⁺	Carbon atom cation	²P	K_h
113	Si	Silicon atom	³P	K_h
114	Si	Silicon atom	¹S	K_h
115	Si^-	Silicon atom anion	⁴S	K_h
116	Si⁺	Silicon atom cation	²P	K_h
117	Ti	Titanium atom	³F	K_h
118	Ge	Germanium atom	³P	K_h
119	Ge^-	Germanium anion	⁴S	K_h
120	Ge⁺	Germanium cation	²P	K_h
121	Sn	Tin atom
122	Sn⁺	Tin cation
123	CH	Methylidyne	²Π_1/2	C_∞v
124	CH	Methylidyne	⁴Σ^-	C_∞v
125	CH^-	methylidyne anion	³Σ	C_∞v
126	CH⁺	Methylidyne cation	¹Σ	C_∞v
127	SiH	Silylidyne	²Π	C_∞v
128	SiH^-	silicon monohydride anion	³Σ	C_∞v
129	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
130	GeH	germylidene	²Π	C_∞v
131	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
132	CH₂	Methylene	³B₁	C_2v
133	CH₂	Methylene	³Σ_G	D_∞h
134	CH₂	Methylene	¹A₁	C_2v
135	CH₂^-	methylene anion	²B₁	C_2v
136	CH₂⁺	methylene cation	²A₁	C_2v
137	CH₂⁺	methylene cation	²Π	D_∞h
138	SiH₂	silicon dihydride	¹A₁	C_2v
139	SiH₂	silicon dihydride	³B₁	C_2v
140	SiH₂^-	silicon dihydride anion	²B₁	C_2v
141	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
142	GeH₂	germylene	¹A₁	C_2v
143	GeH₂^-	germylene anion	²B₁	C_2v
144	CH₃	Methyl radical	²A₁	D_3h
145	CH₃^-	methyl anion	¹A₁	C_3v
146	CH₃⁺	methyl cation	¹A₁^'	D_3h
147	SiH₃	Silyl radical	²A₁	C_3v
148	SiH₃^-	Silyl anion	¹A₁	C_3v
149	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
150	GeH₃	Germyl radical	²A₁	C_3v
151	GeH₃⁺	germyl cation	¹A₁^'	D_3h
152	CD₄	methane-d4	¹A₁	T_d
153	CH₂D₂	methane-d2	¹A₁	C_2v
154	CH₃D	methane-d	¹A₁	C_3v
155	CH₄	Methane	¹A₁	T_d
156	CH₄^-	Methane anion	²A₁	T_d
157	CH₄^-	Methane anion	²A₁	C_3v
158	CH₄⁺	Methane cation	²B₁	C_2v
159	CH₄⁺	Methane cation	²T₂	T_d
160	CH₄⁺	Methane cation	²B₂	D_2d
161	CHD₃	methane-d3	¹A₁	C_3v
162	SiH₂D₂	silane-d2
163	SiH₄	Silane	¹A₁	T_d
164	GeH₄	Germane	¹A₁	T_d
165	SnH₄	Stannane
166	SiH₅⁺	Silane, protonated
167	N	Nitrogen atom	⁴S	K_h
168	N^-	Nitrogen atom anion	³S	K_h
169	N⁺	Nitrogen atom cation	³P	K_h
170	P	Phosphorus atom	⁴S	K_h
171	P^-	Phosphorus atom anion	³P	K_h
172	P⁺	Phosphorus atom cation	³P	K_h
173	V	Vanadium atom	⁴F	K_h
174	V⁺	Vanadium atom cation	⁵D	K_h
175	As	Arsenic atomic	⁴S	K_h
176	As^-	Arsenic anion	³P	K_h
177	As⁺	Arsenic cation	³P	K_h
178	Sb	Antimony atom
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	SbH	Antimony monohydride
191	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
201	ND₃	Ammonia-d3	¹A₁	C_3v
202	NH₃	Ammonia	¹A₁	C_3v
203	NH₃^-	Ammonia anion	²A₁	C_3v
204	NH₃⁺	ammonia cation	²A₂^"	D_3h
205	PH₃	Phosphine	¹A₁	C_3v
206	PH₃⁺	Phosphine cation	²A₁	C_3v
207	AsH₃	Arsine	¹A₁	C_3v
208	AsH₃⁺	Arsine cation	²A₁	C_3v
209	SbH₃	Stibine
210	AsH₄⁺	Arsonium
211	NH₄	Ammonium radical
212	NH₄⁺	ammonium cation	¹A₁	T_d
213	PH₄	Phosphoranyl radical
214	PH₄⁺	phosphonium cation
215	O	Oxygen atom	³S	K_h
216	O^-	Oxygen atom anion	²P	K_h
217	O⁺	Oxygen atom cation	⁴S	K_h
218	S	Sulfur atom	³P	K_h
219	S	Sulfur atom
220	S^-	Sulfur atom anion	²P	K_h
221	S⁺	Sulfur atom cation	⁴S	K_h
222	Se	Selenium atom	³P	K_h
223	Se^-	Selenium atom anion	²P	K_h
224	Se⁺	Selenium atom cation	⁴S	K_h
225	Te	Tellurium atom
226	Te⁺	Tellurium atom cation
227	DO	Hydroxyl-d	²Π	C_∞v
228	OH	Hydroxyl radical	²Π	C_∞v
229	OH^-	hydroxide anion	¹Σ	C_∞v
230	OH⁺	hydoxyl cation	³Σ	C_∞v
231	OH⁺	hydoxyl cation	¹Σ	C_∞v
232	DS	Mercapto-d	²Π	C_∞v
233	HS	Mercapto radical	²Π	C_∞v
234	HS^-	mercapto anion	¹Σ	C_∞v
235	HS⁺	sulfur monohydride cation	³Σ	C_∞v
236	CrH	Chromium hydride	⁶Σ	C_∞v
237	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
238	HSe	Selenium monohydride	²Π	C_∞v
239	HSe^-	selenium monohydride anion	¹Σ	C_∞v
240	HSe⁺	selenium monohydride cation	³Σ	C_∞v
241	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
242	TeH	Telluryl radical
243	D₂O	Deuterium oxide	¹A₁	C_2v
244	H₂O	Water	¹A₁	C_2v
245	H₂O^-	water anion	²A₁	C_2v
246	H₂O^-	water anion	²A^'	C_s
247	H₂O⁺	water cation	²B₁	C_2v
248	HDO	Water-d1	¹A₁	C_2v
249	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
250	H₂S	Hydrogen sulfide	¹A₁	C_2v
251	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
252	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
253	H₂Se	Hydrogen selenide	¹A₁	C_2v
254	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
255	H₂Te	Hydrogen Telluride
256	H₃O⁺	hydronium cation	¹A₁	C_3v
257	H₃S⁺	Sulfonium cation	¹A₁	C_3v
258	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
259	F	Fluorine atom	²P	K_h
260	F^-	Fluorine atom anion	¹S	K_h
261	F⁺	Fluorine atom cation	³S	K_h
262	F⁺	Fluorine atom cation	¹D	K_h
263	Cl	Chlorine atom	²P	K_h
264	Cl^-	Chlorine atom anion	¹S	K_h
265	Cl⁺	Chlorine atom cation	³P	K_h
266	Cl⁺	Chlorine atom cation	¹D	K_h
267	Br^-	Bromine atom anion	¹S	K_h
268	Br⁺	Bromine atom cation	³P	K_h
269	I^-	Iodine atom anion	¹S	K_h
270	I⁺	Iodine atom cation	³P	K_h
271	DF	Hydrofluoric acid-d	¹Σ	C_∞v
272	HF	Hydrogen fluoride	¹Σ	C_∞v
273	HF^-	hydrogen fluoride anion	²Σ	C_∞v
274	HF⁺	hydrogen fluoride cation	²Π	C_∞v
275	DCl	Hydrochloric acid-d	¹Σ	C_∞v
276	HCl	Hydrogen chloride	¹Σ	C_∞v
277	HCl^-	hydrogen chloride anion	²Σ	C_∞v
278	HCl⁺	hydrogen chloride cation	²Π	C_∞v
279	HBr	hydrogen bromide	¹Σ	C_∞v
280	HBr^-	hydrogen bromide anion	²Σ	C_∞v
281	HBr⁺	hydrogen bromide cation	²Π	C_∞v
282	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
283	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
284	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
285	Ne	Neon atom	¹S	K_h
286	Ne⁺	Neon atom cation	²P	K_h
287	Ar	Argon atom	¹S	K_h
288	Ar⁺	Argon atom cation	²P	K_h
289	Kr	Krypton atom	¹S	K_h
290	Kr⁺	Krypton cation	²P	K_h
291	Xe	Xenon atom	¹S	K_h
292	HeLi⁺	Helium Lithium cation
293	NeH	neon hydrogen	²Σ	C_∞v
294	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
295	ArH⁺	Argon hydride cation	¹Σ	C_∞v
296	KrH⁺	Protonated Krypton	¹Σ	C_∞v
297	XeH⁺	Xenon, protonated	¹Σ	C_∞v
298	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
299	Li₂	Lithium diatomic	¹Σ_g	D_∞v
300	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
301	NaLi	lithium sodium	¹Σ	C_∞v
302	NaLi^-	lithium sodium anion	²Σ	C_∞v
303	NaLi⁺	lithium sodium cation	²Σ	C_∞v
304	LiK	Lithium Potassium	¹Σ	C_∞v
305	Na₂	Sodium diatomic	¹Σ_g	D_∞h
306	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
307	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
308	NaK	Sodium Potassium	¹Σ	C_∞v
309	NaK⁺	Sodium Potassium diatomic cation		1
310	K₂	Potassium diatomic	¹Σ_g	D_∞h
311	LiBe	Lithium Beryllium	²Σ	C_∞v
312	LiMg	Lithium magnesium	²Σ	C_∞v
313	NaBe	Sodium Beryllium	²Σ	C_∞v
314	NaMg	Sodium Magnesium	²Σ	C_∞v
315	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
316	Be₂	Beryllium diatomic	³Π_g	D_∞h
317	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
318	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
319	BeMg	Beryllium Magnesium	¹Σ	C_∞v
320	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
321	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
322	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
323	LiB	Lithium boride	³Π	C_∞v
324	LiAl	Lithium Aluminum
325	NaAl	Sodium aluminum	¹Σ	C_∞v
326	BeB	Beryllium monoboride	²Π	C_∞v
327	B₂	Boron diatomic	³Σ_g	D_∞h
328	B₂	Boron diatomic	¹Σ_g	D_∞h
329	B₂	Boron diatomic	⁵Σ_u	D_∞h
330	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
331	B₂⁺	Boron diatomic cation	²Π	D_∞h
332	BAl	Boron Aluminum	³Σ	C_∞v
333	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
334	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
335	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
336	BGa	Boron Gallium	³Σ	C_∞v
337	AlGa	Aluminum Gallium	³Σ	C_∞v
338	AlGa	Aluminum Gallium	¹Σ	C_∞v
339	Ga₂	Gallium diatomic	³P_iu
340	HBBH	Diborane(2)	³Σ_G	D_∞h
341	LiBH₄	Lithium borohydride	¹A₁	C_3v
342	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
343	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
344	B₂H₆	Diborane	¹A_g	D_2h
345	B₂H₆⁺	Diborane cation
346	Al₂H₆	dialane	¹A_G	D_2h
347	Ga₂H₆	digallane	¹A_G	D_2h
348	LiC	Lithium Carbide	⁴Σ	C_∞v
349	BeC	Beryllium Carbide	³Σ^-	C_∞v
350	BeC	Beryllium Carbide
351	CaC	Calcium monocarbide
352	BC	boron monocarbide	⁴Σ^-	C_∞v
353	BC	boron monocarbide	²Π	C_∞v
354	BC^-	boron monocarbide anion	³Π_u	C_∞v
355	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
356	BC⁺	boron monocarbide cation	³Σ	C_∞v
357	BC⁺	boron monocarbide cation	¹Σ	C_∞v
358	AlC	Aluminum carbide	⁴Σ	C_∞v
359	BSi	Boron silicide	⁴Σ	C_∞v
360	BSi	Boron silicide	²Σ	C_∞v
361	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
362	C₂	Carbon diatomic	³Π_u	D_∞h
363	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
364	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
365	C₂⁺	carbon diatomic cation	²Π	D_∞h
366	SiC	silicon monocarbide	³Σ	C_∞v
367	SiC	silicon monocarbide	¹Σ	C_∞v
368	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
369	SiC⁺	silicon monocarbide cation	²Π	C_∞v
370	Si₂	Silicon diatomic	³Σ_g	D_∞h
371	Si₂	Silicon diatomic	¹Σ_g	D_∞h
372	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
373	Si₂⁺	silcon diatomic cation	²Π	D_∞h
374	GeC	Germanium monocarbide	¹Σ	C_∞v
375	GeC	Germanium monocarbide
376	SiGe	Silicon Germanium
377	Ge₂	Germanium diatomic	³Σ_g	D_∞h
378	C₂H	Ethynyl radical	²Σ	C_∞v
379	C₂H^-	Ethynyl anion	¹Σ	C_∞v
380	C₂H⁺	Ethynyl cation	³Π	C_∞v
381	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
382	C₂H₂	Acetylene	¹Σ_g	D_∞h
383	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
384	C₂H₂⁺	acetylene cation
385	CCH₂	vinylidene	¹A₁	C_2v
386	CCH₂	vinylidene	³B₂	C_2v
387	H₂CC^-	vinylidene anion
388	HCCH^-	acetylene anion
389	HCCH^-	acetylene anion
390	Si₂H₂	disilyne
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	CH₃Li	methyl lithium	¹A₁	C_3v
395	CH₂BH	methyleneborane	¹A₁	C_2v
396	C₂H₃	vinyl	²A^'	C_s
397	C₂H₃^-	vinyl anion	¹A^'	C_s
398	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
399	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
400	C₂H₄	Ethylene	¹A_g	D_2h
401	C₂H₄^-	Ethylene anion	²B_2g	D_2h
402	C₂H₄^-	Ethylene anion	²A_g	C_2h
403	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
404	C₂H₄⁺	Ethylene cation	²B₃	D₂
405	CH₃CH	methylmethylene	³A^"	C_s
406	CH₂SiH₂	silaethylene	¹A₁	C_2v
407	Si₂H₄	Disilene
408	Si₂H₄	Disilene
409	Si₂H₄	Disilene
410	CH₃BH₂	methylborane	¹A^'	C_s
411	C₂H₅	Ethyl radical	²A^'	C_s
412	C₂H₅^-	Ethyl anion	¹A^'	C_s
413	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
414	C₂H₅⁺	Ethyl cation	¹A^'	C_s
415	C₂H₆	Ethane	¹A_1g	D_3d
416	C₂H₆	Ethane	¹A₁^'	D_3h
417	C₂H₆⁺	ethane cation	²B_g	C_2h
418	C₂H₆⁺	ethane cation	²A_g	C_i
419	CH₃SiH₃	methyl silane	¹A₁	C₃
420	Si₂H₆	disilane	¹E_u	D_3d
421	GeH₃CH₃	methyl germane	¹A₁	C_3v
422	C₂H₇⁺	Ethane, protonated	¹A	C₂
423	LiN	Lithium Nitride	³Σ	C_∞v
424	LiN	Lithium Nitride	¹Σ	C_∞v
425	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
426	LiP	Lithium monophosphide
427	LiP	Lithium monophosphide
428	BeN	Beryllium mononitride	⁴Σ	C_∞v
429	BeN	Beryllium mononitride	²Π	C_∞v
430	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
431	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
432	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
433	MgN	Magnesium Nitride
434	MgN	Magnesium Nitride
435	BN^-	boron nitride anion	²Σ	C_∞v
436	AlN^-	aluminum mononitride anion	²Σ	C_∞v
437	AlN⁺	aluminum mononitride cation	²Π	C_∞v
438	BP	Boron monophosphide	³Π	C_∞v
439	BP	Boron monophosphide	¹Σ	C_∞v
440	AlP	Aluminum monophosphide	³Σ	C_∞v
441	AlP	Aluminum monophosphide	³Π	C_∞v
442	AlP	Aluminum monophosphide	¹Σ	C_∞v
443	GaN	Gallium mononitride	³Π	C_∞v
444	GaN	Gallium mononitride	¹Σ	C_∞v
445	GaP	Gallium monophosphide	³Σ	C_∞v
446	GaP	Gallium monophosphide	¹Σ	C_∞v
447	GaAs	Gallium arsenide	³Π
448	GaAs	Gallium arsenide	¹Σ
449	BN	boron nitride	³Π	C_∞v
450	BN	boron nitride	¹Σ	C_∞v
451	BN⁺	boron nitride cation	²Π	C_∞v
452	AlN	Aluminum nitride	³Π_i	C_∞v
453	AlN	Aluminum nitride	¹Σ	C_∞v
454	CN	Cyano radical	²Σ	C_∞v
455	CN^-	cyanide anion	¹Σ	C_∞v
456	CN⁺	Cyano cation	¹Σ	C_∞v
457	CP	Carbon monophosphide	²Σ	C_∞v
458	CP^-	carbon monophosphide anion	¹Σ	C_∞v
459	CP⁺	carbon monophosphide cation	³Σ	C_∞v
460	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
461	SiN^-	silicon mononitride anion	¹Σ	C_∞v
462	SiN⁺	silicon mononitride cation	³Π	C_∞v
463	SiP	Silicon monophosphide	²Π	C_∞v
464	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
465	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
466	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
467	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
468	N₂	Nitrogen diatomic
469	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
470	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
471	PN	Phosphorus mononitride	¹Σ	C_∞v
472	PN^-	phosphorus nitride anion	²Π	C_∞v
473	PN⁺	phosphorus nitride cation	²Π	C_∞v
474	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
475	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
476	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
477	AsN	Arsenic mononitride	¹Σ	C_∞v
478	AsP	Arsenic monophosphide	¹Σ	C_∞v
479	As₂	Arsenic diatomic	¹Σ_g	D_∞h
480	HNB	hydrogen nitrogen boron	²Σ	C_∞v
481	HNC	hydrogen isocyanide	¹Σ	C_∞v
482	HCN	Hydrogen cyanide	¹Σ	C_∞v
483	HCN^-	Hydrogen cyanide anion	²A^'	C_s
484	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
485	HNC⁺	hydrogen isocyanide cation
486	HCP⁺	Phosphaethyne cation
487	NNH	Dinitrogen monohydride	²A^'	C_s
488	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
489	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
490	LiNH₂	lithium amide
491	HBNH	Boranimine	¹Σ	C_∞v
492	CNH₂	Aminomethylidyne radical	²B₂	C_2v
493	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
494	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
495	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
496	HCNH	methyleneazane	²A^'	CS cis
497	HCNH	methyleneazane	²A^'	CS trans
498	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
499	H₂NN	Isodiazene
500	N₂H₂	(E)-diazene	¹A_g	C_2h

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹A₁

C_2v

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride 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 anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

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

100

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

101

ScH₃

Scandium trihydride

¹A₁^'

D_3h

102

ScH₃

Scandium trihydride

¹A₁

C_3v

103

GaH₃

Gallium trihydride

¹A₁^'

D_3h

104

BH₄

borohydride

²B₂

C_2v

105

BH₄

borohydride

²B₂

D_2d

106

BH₄^-

borohydride anion

¹A₁

T_d

107

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

108

Carbon atom

³P₀

K_h

109

Carbon atom

³P₁

K_h

110

C^-

Carbon atom anion

⁴S

K_h

111

C^-

Carbon atom anion

²D

K_h

112

C⁺

Carbon atom cation

²P

K_h

113

Silicon atom

³P

K_h

114

Silicon atom

¹S

K_h

115

Si^-

Silicon atom anion

⁴S

K_h

116

Si⁺

Silicon atom cation

²P

K_h

117

Titanium atom

³F

K_h

118

Germanium atom

³P

K_h

119

Ge^-

Germanium anion

⁴S

K_h

120

Ge⁺

Germanium cation

²P

K_h

121

Tin atom

122

Sn⁺

Tin cation

123

Methylidyne

²Π_1/2

C_∞v

124

Methylidyne

⁴Σ^-

C_∞v

125

CH^-

methylidyne anion

³Σ

C_∞v

126

CH⁺

Methylidyne cation

¹Σ

C_∞v

127

SiH

Silylidyne

²Π

C_∞v

128

SiH^-

silicon monohydride anion

³Σ

C_∞v

129

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

130

GeH

germylidene

²Π

C_∞v

131

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

132

CH₂

Methylene

³B₁

C_2v

133

CH₂

Methylene

³Σ_G

D_∞h

134

CH₂

Methylene

¹A₁

C_2v

135

CH₂^-

methylene anion

²B₁

C_2v

136

CH₂⁺

methylene cation

²A₁

C_2v

137

CH₂⁺

methylene cation

²Π

D_∞h

138

SiH₂

silicon dihydride

¹A₁

C_2v

139

SiH₂

silicon dihydride

³B₁

C_2v

140

SiH₂^-

silicon dihydride anion

²B₁

C_2v

141

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

142

GeH₂

germylene

¹A₁

C_2v

143

GeH₂^-

germylene anion

²B₁

C_2v

144

CH₃

Methyl radical

²A₁

D_3h

145

CH₃^-

methyl anion

¹A₁

C_3v

146

CH₃⁺

methyl cation

¹A₁^'

D_3h

147

SiH₃

Silyl radical

²A₁

C_3v

148

SiH₃^-

Silyl anion

¹A₁

C_3v

149

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

150

GeH₃

Germyl radical

²A₁

C_3v

151

GeH₃⁺

germyl cation

¹A₁^'

D_3h

152

CD₄

methane-d4

¹A₁

T_d

153

CH₂D₂

methane-d2

¹A₁

C_2v

154

CH₃D

methane-d

¹A₁

C_3v

155

CH₄

Methane

¹A₁

T_d

156

CH₄^-

Methane anion

²A₁

T_d

157

CH₄^-

Methane anion

²A₁

C_3v

158

CH₄⁺

Methane cation

²B₁

C_2v

159

CH₄⁺

Methane cation

²T₂

T_d

160

CH₄⁺

Methane cation

²B₂

D_2d

161

CHD₃

methane-d3

¹A₁

C_3v

162

SiH₂D₂

silane-d2

163

SiH₄

Silane

¹A₁

T_d

164

GeH₄

Germane

¹A₁

T_d

165

SnH₄

Stannane

166

SiH₅⁺

Silane, protonated

167

Nitrogen atom

⁴S

K_h

168

N^-

Nitrogen atom anion

³S

K_h

169

N⁺

Nitrogen atom cation

³P

K_h

170

Phosphorus atom

⁴S

K_h

171

P^-

Phosphorus atom anion

³P

K_h

172

P⁺

Phosphorus atom cation

³P

K_h

173

Vanadium atom

⁴F

K_h

174

V⁺

Vanadium atom cation

⁵D

K_h

175

Arsenic atomic

⁴S

K_h

176

As^-

Arsenic anion

³P

K_h

177

As⁺

Arsenic cation

³P

K_h

178

Antimony atom

179

Imidogen

³Σ^-

C_∞v

180

Imidogen

¹Σ⁺

C_∞v

181

NH^-

Imidogen anion

²Π

C_∞v

182

NH⁺

imidogen cation

²Π

C_∞v

183

phosphorus monohydride

³Σ^-

C_∞v

184

phosphorus monohydride

¹Δ

C_∞v

185

PH^-

phosphorus monohydride anion

²Π

C_∞v

186

PH⁺

phosphorus monohydride cation

²Π

C_∞v

187

AsH

Arsenic monohydride

³Σ

C_∞v

188

AsH

Arsenic monohydride

¹Σ

C_∞v

189

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

190

SbH

Antimony monohydride

191

ND₂

Amidogen-d2

²B₁

C_2v

192

NH₂

Amino radical

²B₁

C_2v

193

NH₂^-

amino anion

¹A₁

C_2v

194

NH₂⁺

Amino cation

³B₁

C_2v

195

NH₂⁺

Amino cation

¹A₁

C_2v

196

PH₂

Phosphino radical

²B₁

C_2v

197

PH₂^-

Phosphino anion

¹A₁

C_2v

198

PH₂⁺

Phosphino cation

¹A₁

C_2v

199

AsH₂

Arsenic dihydride

²A₁

C_2v

200

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

201

ND₃

Ammonia-d3

¹A₁

C_3v

202

NH₃

Ammonia

¹A₁

C_3v

203

NH₃^-

Ammonia anion

²A₁

C_3v

204

NH₃⁺

ammonia cation

²A₂^"

D_3h

205

PH₃

Phosphine

¹A₁

C_3v

206

PH₃⁺

Phosphine cation

²A₁

C_3v

207

AsH₃

Arsine

¹A₁

C_3v

208

AsH₃⁺

Arsine cation

²A₁

C_3v

209

SbH₃

Stibine

210

AsH₄⁺

Arsonium

211

NH₄

Ammonium radical

212

NH₄⁺

ammonium cation

¹A₁

T_d

213

PH₄

Phosphoranyl radical

214

PH₄⁺

phosphonium cation

215

Oxygen atom

³S

K_h

216

O^-

Oxygen atom anion

²P

K_h

217

O⁺

Oxygen atom cation

⁴S

K_h

218

Sulfur atom

³P

K_h

219

Sulfur atom

220

S^-

Sulfur atom anion

²P

K_h

221

S⁺

Sulfur atom cation

⁴S

K_h

222

Selenium atom

³P

K_h

223

Se^-

Selenium atom anion

²P

K_h

224

Se⁺

Selenium atom cation

⁴S

K_h

225

Tellurium atom

226

Te⁺

Tellurium atom cation

227

Hydroxyl-d

²Π

C_∞v

228

Hydroxyl radical

²Π

C_∞v

229

OH^-

hydroxide anion

¹Σ

C_∞v

230

OH⁺

hydoxyl cation

³Σ

C_∞v

231

OH⁺

hydoxyl cation

¹Σ

C_∞v

232

Mercapto-d

²Π

C_∞v

233

Mercapto radical

²Π

C_∞v

234

HS^-

mercapto anion

¹Σ

C_∞v

235

HS⁺

sulfur monohydride cation

³Σ

C_∞v

236

CrH

Chromium hydride

⁶Σ

C_∞v

237

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

238

HSe

Selenium monohydride

²Π

C_∞v

239

HSe^-

selenium monohydride anion

¹Σ

C_∞v

240

HSe⁺

selenium monohydride cation

³Σ

C_∞v

241

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

242

TeH

Telluryl radical

243

D₂O

Deuterium oxide

¹A₁

C_2v

244

H₂O

Water

¹A₁

C_2v

245

H₂O^-

water anion

²A₁

C_2v

246

H₂O^-

water anion

²A^'

C_s

247

H₂O⁺

water cation

²B₁

C_2v

248

HDO

Water-d1

¹A₁

C_2v

249

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

250

H₂S

Hydrogen sulfide

¹A₁

C_2v

251

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

252

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

253

H₂Se

Hydrogen selenide

¹A₁

C_2v

254

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

255

H₂Te

Hydrogen Telluride

256

H₃O⁺

hydronium cation

¹A₁

C_3v

257

H₃S⁺

Sulfonium cation

¹A₁

C_3v

258

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

259

Fluorine atom

²P

K_h

260

F^-

Fluorine atom anion

¹S

K_h

261

F⁺

Fluorine atom cation

³S

K_h

262

F⁺

Fluorine atom cation

¹D

K_h

263

Chlorine atom

²P

K_h

264

Cl^-

Chlorine atom anion

¹S

K_h

265

Cl⁺

Chlorine atom cation

³P

K_h

266

Cl⁺

Chlorine atom cation

¹D

K_h

267

Br^-

Bromine atom anion

¹S

K_h

268

Br⁺

Bromine atom cation

³P

K_h

269

I^-

Iodine atom anion

¹S

K_h

270

I⁺

Iodine atom cation

³P

K_h

271

Hydrofluoric acid-d

¹Σ

C_∞v

272

Hydrogen fluoride

¹Σ

C_∞v

273

HF^-

hydrogen fluoride anion

²Σ

C_∞v

274

HF⁺

hydrogen fluoride cation

²Π

C_∞v

275

DCl

Hydrochloric acid-d

¹Σ

C_∞v

276

HCl

Hydrogen chloride

¹Σ

C_∞v

277

HCl^-

hydrogen chloride anion

²Σ

C_∞v

278

HCl⁺

hydrogen chloride cation

²Π

C_∞v

279

HBr

hydrogen bromide

¹Σ

C_∞v

280

HBr^-

hydrogen bromide anion

²Σ

C_∞v

281

HBr⁺

hydrogen bromide cation

²Π

C_∞v

282

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

283

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

284

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

285

Neon atom

¹S

K_h

286

Ne⁺

Neon atom cation

²P

K_h

287

Argon atom

¹S

K_h

288

Ar⁺

Argon atom cation

²P

K_h

289

Krypton atom

¹S

K_h

290

Kr⁺

Krypton cation

²P

K_h

291

Xenon atom

¹S

K_h

292

HeLi⁺

Helium Lithium cation

293

NeH

neon hydrogen

²Σ

C_∞v

294

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

295

ArH⁺

Argon hydride cation

¹Σ

C_∞v

296

KrH⁺

Protonated Krypton

¹Σ

C_∞v

297

XeH⁺

Xenon, protonated

¹Σ

C_∞v

298

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

299

Li₂

Lithium diatomic

¹Σ_g

D_∞v

300

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

301

NaLi

lithium sodium

¹Σ

C_∞v

302

NaLi^-

lithium sodium anion

²Σ

C_∞v

303

NaLi⁺

lithium sodium cation

²Σ

C_∞v

304

LiK

Lithium Potassium

¹Σ

C_∞v

305

Na₂

Sodium diatomic

¹Σ_g

D_∞h

306

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

307

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

308

NaK

Sodium Potassium

¹Σ

C_∞v

309

NaK⁺

Sodium Potassium diatomic cation

310

K₂

Potassium diatomic

¹Σ_g

D_∞h

311

LiBe

Lithium Beryllium

²Σ

C_∞v

312

LiMg

Lithium magnesium

²Σ

C_∞v

313

NaBe

Sodium Beryllium

²Σ

C_∞v

314

NaMg

Sodium Magnesium

²Σ

C_∞v

315

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

316

Be₂

Beryllium diatomic

³Π_g

D_∞h

317

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

318

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

319

BeMg

Beryllium Magnesium

¹Σ

C_∞v

320

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

321

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

322

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

323

LiB

Lithium boride

³Π

C_∞v

324

LiAl

Lithium Aluminum

325

NaAl

Sodium aluminum

¹Σ

C_∞v

326

BeB

Beryllium monoboride

²Π

C_∞v

327

B₂

Boron diatomic

³Σ_g

D_∞h

328

B₂

Boron diatomic

¹Σ_g

D_∞h

329

B₂

Boron diatomic

⁵Σ_u

D_∞h

330

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

331

B₂⁺

Boron diatomic cation

²Π

D_∞h

332

BAl

Boron Aluminum

³Σ

C_∞v

333

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

334

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

335

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

336

BGa

Boron Gallium

³Σ

C_∞v

337

AlGa

Aluminum Gallium

³Σ

C_∞v

338

AlGa

Aluminum Gallium

¹Σ

C_∞v

339

Ga₂

Gallium diatomic

³P_iu

340

HBBH

Diborane(2)

³Σ_G

D_∞h

341

LiBH₄

Lithium borohydride

¹A₁

C_3v

342

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

343

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

344

B₂H₆

Diborane

¹A_g

D_2h

345

B₂H₆⁺

Diborane cation

346

Al₂H₆

dialane

¹A_G

D_2h

347

Ga₂H₆

digallane

¹A_G

D_2h

348

LiC

Lithium Carbide

⁴Σ

C_∞v

349

BeC

Beryllium Carbide

³Σ^-

C_∞v

350

BeC

Beryllium Carbide

351

CaC

Calcium monocarbide

352

boron monocarbide

⁴Σ^-

C_∞v

353

boron monocarbide

²Π

C_∞v

354

BC^-

boron monocarbide anion

³Π_u

C_∞v

355

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

356

BC⁺

boron monocarbide cation

³Σ

C_∞v

357

BC⁺

boron monocarbide cation

¹Σ

C_∞v

358

AlC

Aluminum carbide

⁴Σ

C_∞v

359

BSi

Boron silicide

⁴Σ

C_∞v

360

BSi

Boron silicide

²Σ

C_∞v

361

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

362

C₂

Carbon diatomic

³Π_u

D_∞h

363

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

364

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

365

C₂⁺

carbon diatomic cation

²Π

D_∞h

366

SiC

silicon monocarbide

³Σ

C_∞v

367

SiC

silicon monocarbide

¹Σ

C_∞v

368

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

369

SiC⁺

silicon monocarbide cation

²Π

C_∞v

370

Si₂

Silicon diatomic

³Σ_g

D_∞h

371

Si₂

Silicon diatomic

¹Σ_g

D_∞h

372

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

373

Si₂⁺

silcon diatomic cation

²Π

D_∞h

374

GeC

Germanium monocarbide

¹Σ

C_∞v

375

GeC

Germanium monocarbide

376

SiGe

Silicon Germanium

377

Ge₂

Germanium diatomic

³Σ_g

D_∞h

378

C₂H

Ethynyl radical

²Σ

C_∞v

379

C₂H^-

Ethynyl anion

¹Σ

C_∞v

380

C₂H⁺

Ethynyl cation

³Π

C_∞v

381

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

382

C₂H₂

Acetylene

¹Σ_g

D_∞h

383

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

384

C₂H₂⁺

acetylene cation

385

CCH₂

vinylidene

¹A₁

C_2v

386

CCH₂

vinylidene

³B₂

C_2v

387

H₂CC^-

vinylidene anion

388

HCCH^-

acetylene anion

389

HCCH^-

acetylene anion

390

Si₂H₂

disilyne

391

Si₂H₂

disilyne

392

Si₂H₂

disilyne

393

Si₂H₂

disilyne

394

CH₃Li

methyl lithium

¹A₁

C_3v

395

CH₂BH

methyleneborane

¹A₁

C_2v

396

C₂H₃

vinyl

²A^'

C_s

397

C₂H₃^-

vinyl anion

¹A^'

C_s

398

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

399

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

400

C₂H₄

Ethylene

¹A_g

D_2h

401

C₂H₄^-

Ethylene anion

²B_2g

D_2h

402

C₂H₄^-

Ethylene anion

²A_g

C_2h

403

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

404

C₂H₄⁺

Ethylene cation

²B₃

D₂

405

CH₃CH

methylmethylene

³A^"

C_s

406

CH₂SiH₂

silaethylene

¹A₁

C_2v

407

Si₂H₄

Disilene

408

Si₂H₄

Disilene

409

Si₂H₄

Disilene

410

CH₃BH₂

methylborane

¹A^'

C_s

411

C₂H₅

Ethyl radical

²A^'

C_s

412

C₂H₅^-

Ethyl anion

¹A^'

C_s

413

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

414

C₂H₅⁺

Ethyl cation

¹A^'

C_s

415

C₂H₆

Ethane

¹A_1g

D_3d

416

C₂H₆

Ethane

¹A₁^'

D_3h

417

C₂H₆⁺

ethane cation

²B_g

C_2h

418

C₂H₆⁺

ethane cation

²A_g

C_i

419

CH₃SiH₃

methyl silane

¹A₁

C₃

420

Si₂H₆

disilane

¹E_u

D_3d

421

GeH₃CH₃

methyl germane

¹A₁

C_3v

422

C₂H₇⁺

Ethane, protonated

¹A

C₂

423

LiN

Lithium Nitride

³Σ

C_∞v

424

LiN

Lithium Nitride

¹Σ

C_∞v

425

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

426

LiP

Lithium monophosphide

427

LiP

Lithium monophosphide

428

BeN

Beryllium mononitride

⁴Σ

C_∞v

429

BeN

Beryllium mononitride

²Π

C_∞v

430

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

431

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

432

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

433

MgN

Magnesium Nitride

434

MgN

Magnesium Nitride

435

BN^-

boron nitride anion

²Σ

C_∞v

436

AlN^-

aluminum mononitride anion

²Σ

C_∞v

437

AlN⁺

aluminum mononitride cation

²Π

C_∞v

438

Boron monophosphide

³Π

C_∞v

439

Boron monophosphide

¹Σ

C_∞v

440

AlP

Aluminum monophosphide

³Σ

C_∞v

441

AlP

Aluminum monophosphide

³Π

C_∞v

442

AlP

Aluminum monophosphide

¹Σ

C_∞v

443

GaN

Gallium mononitride

³Π

C_∞v

444

GaN

Gallium mononitride

¹Σ

C_∞v

445

GaP

Gallium monophosphide

³Σ

C_∞v

446

GaP

Gallium monophosphide

¹Σ

C_∞v

447

GaAs

Gallium arsenide

³Π

448

GaAs

Gallium arsenide

¹Σ

449

boron nitride

³Π

C_∞v

450

boron nitride

¹Σ

C_∞v

451

BN⁺

boron nitride cation

²Π

C_∞v

452

AlN

Aluminum nitride

³Π_i

C_∞v

453

AlN

Aluminum nitride

¹Σ

C_∞v

454

Cyano radical

²Σ

C_∞v

455

CN^-

cyanide anion

¹Σ

C_∞v

456

CN⁺

Cyano cation

¹Σ

C_∞v

457

Carbon monophosphide

²Σ

C_∞v

458

CP^-

carbon monophosphide anion

¹Σ

C_∞v

459

CP⁺

carbon monophosphide cation

³Σ

C_∞v

460

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

461

SiN^-

silicon mononitride anion

¹Σ

C_∞v

462

SiN⁺

silicon mononitride cation

³Π

C_∞v

463

SiP

Silicon monophosphide

²Π

C_∞v

464

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

465

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

466

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

467

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

468

N₂

Nitrogen diatomic

469

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

470

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

471

Phosphorus mononitride

¹Σ

C_∞v

472

PN^-

phosphorus nitride anion

²Π

C_∞v

473

PN⁺

phosphorus nitride cation

²Π

C_∞v

474

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

475

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

476

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

477

AsN

Arsenic mononitride

¹Σ

C_∞v

478

AsP

Arsenic monophosphide

¹Σ

C_∞v

479

As₂

Arsenic diatomic

¹Σ_g

D_∞h

480

HNB

hydrogen nitrogen boron

²Σ

C_∞v

481

HNC

hydrogen isocyanide

¹Σ

C_∞v

482

HCN

Hydrogen cyanide

¹Σ

C_∞v

483

HCN^-

Hydrogen cyanide anion

²A^'

C_s

484

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

485

HNC⁺

hydrogen isocyanide cation

486

HCP⁺

Phosphaethyne cation

487

NNH

Dinitrogen monohydride

²A^'

C_s

488

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

489

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

490

LiNH₂

lithium amide

491

HBNH

Boranimine

¹Σ

C_∞v

492

CNH₂

Aminomethylidyne radical

²B₂

C_2v

493

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

494

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

495

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

496

HCNH

methyleneazane

²A^'

CS cis

497

HCNH

methyleneazane

²A^'

CS trans

498

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

499

H₂NN

Isodiazene

500

N₂H₂

(E)-diazene

¹A_g

C_2h

501

N₂H₂

(Z)-Diazene

¹A₁

C_2v

502

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

503

CH₂NH

Methanimine

¹A^'

C_s

504

CH₂NH⁺

Methanimine cation

505

CHNH₂

aminomethylene

506

CHNH₂⁺

Aminocarbene cation

507

CH₂PH

Phosphaethene

¹A^'

C_s

508

BH₂NH₂

Boranamine

509

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

510

N₂H₄

Hydrazine

¹A

C₂

511

N₂H₄⁺

hydrazine cation

²A_G

C_2h

512

P₂H₄

Diphosphine

¹A

C₂

513

CH₃NH₂

methyl amine

¹A^'

C_s

514

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

515

CH₃PH₂

Methyl phosphine

¹A^'

C_s

516

SiH₃NH₂

Silane, amino

517

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

518

BH₃PH₃

borane phosphine

519

BH₃NH₃

borane ammonia

¹A₁

C_3v

520

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

521

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

522

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

523

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

524

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

525

N₂H₇⁺

ammonia ammonium dimer

526

LiO

lithium oxide

²Σ

C_∞v

527

LiO^-

lithium oxide anion

¹Σ

C_∞v

528

LiO^-

lithium oxide anion

³Σ

C_∞v

529

LiO⁺

lithium oxide cation

³Σ

C_∞v

530

LiO⁺

lithium oxide cation

¹Σ

C_∞v

531

LiS

Lithium monosulfide

²Π

C_∞v

532

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

533

NaO

sodium monoxide

²Σ

C_∞v

534

NaO^-

sodium oxide anion

¹Σ

C_∞v

535

Potassium monoxide

²Σ

C_∞v

536

KO⁺

Potassium monoxide cation

³Σ

C_∞v

537

NaS

Sodium sulfide

²Π

C_∞v

538

LiSe

Lithium monoselenide

539

BeO

beryllium oxide

¹Σ

C_∞v

540

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

541

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

542

MgO

magnesium oxide

¹Σ⁺

C_∞v

543

MgO^-

magnesium oxide anion

²Σ

C_∞v

544

MgO⁺

magnesium oxide cation

²Π

C_∞v

545

CaO

Calcium monoxide

¹Σ

C_∞v

546

MgS^-

magnesium sulfide anion

²Σ

C_∞v

547

MgS⁺

magnesium sulfide cation

²Π

C_∞v

548

CaS

Calcium sulfide

¹Σ

C_∞v

549

ZnO

zinc monoxide

¹Σ

C_∞v

550

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

551

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

552

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

553

boron monoxide

²Σ

C_∞v

554

BO^-

boron monoxide anion

¹Σ

C_∞v

555

AlO

Aluminum monoxide

²Σ

C_∞v

556

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

557

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

558

boron sulfide

²Σ

C_∞v

559

BS^-

boron monosulfide anion

¹Σ

C_∞v

560

BS⁺

boron monosulfide cation

¹Σ

C_∞v

561

AlS

Aluminum sulfide

²Σ

C_∞v

562

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

563

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

564

ScO

Scandium monoxide

²Σ

C_∞v

565

GaO

Gallium monoxide

²Σ

C_∞v

566

GaS

Gallium monosulfide

567

BO⁺

boron monoxide cation

¹Σ

C_∞v

568

Carbon monoxide

¹Σ

C_∞v

569

Carbon monoxide

³Π

C_∞v

570

CO^-

carbon monoxide anion

²Π

C_∞v

571

CO⁺

carbon monoxide cation

²Σ

C_∞v

572

CS^-

carbon monosulfide anion

²Π

C_∞v

573

CS⁺

carbon monosulfide cation

²Σ

C_∞v

574

SiO

Silicon monoxide

¹Σ

C_∞v

575

SiO^-

silicon monoxide anion

²Π

C_∞v

576

SiO⁺

silicon monoxide cation

²Σ

C_∞v

577

SiS

silicon monosulfide

¹Σ

C_∞v

578

SiS^-

silicon monosulfide anion

²Π

C_∞v

579

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

580

TiO

Titanium monoxide

³Δ

C_∞v

581

CSe

Carbon monoselenide

¹Σ

C_∞v

582

CSe^-

Carbon monoselenide anion

²Π

C_∞v

583

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

584

GeO

Germanium monoxide

¹Σ

C_∞v

585

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

586

GeS

Germanium monosulfide

¹Σ

C_∞v

587

SiSe

Silicon Monoselenide

588

SiSe⁺

Silicon Monoselenide cation

589

GeSe

Germanium monoselenide

590

Nitric oxide

²Π

C_∞v

591

NO^-

nitric oxide anion

³Σ

C_∞v

592

NO^-

nitric oxide anion

¹Δ

C_∞v

593

NO⁺

nitric oxide cation

¹Σ

C_∞v

594

Mononitrogen monosulfide

²Π

C_∞v

595

NS^-

nitrogen sulfide anion

³Σ

C_∞v

596

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

597

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

598

Phosphorus monoxide

²Π

C_∞v

599

PO^-

phosphorus monoxide anion

³Σ

C_∞v

600

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

601

phosphorus sulfide

²Σ

C_∞v

602

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

603

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

604

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

605

Vanadium monoxide

⁴Σ^-

606

AsO

Arsenic monoxide

²Π

C_∞v

607

NSe

Nitrogen monoselenide

²Π

C_∞v

608

AsS

Arsenic monosulfide

²Π

C_∞v

609

PSe

Phosphorus monoselenide

²Π

C_∞v

610

AsSe

Arsenic monoselenide

²Π

C_∞v

611

O₂

Oxygen diatomic

³Σ_g

D_∞h

612

O₂

Oxygen diatomic

¹Δ_g

D_∞h

613

O₂^-

oxygen diatomic anion

²Π

D_∞h

614

O₂^--

dioxygen dianion

615

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

616

Sulfur monoxide

³Σ

C_∞v

617

Sulfur monoxide

¹Σ

C_∞v

618

SO^-

sulfur monoxide anion

²Π

C_∞v

619

SO⁺

sulfur monoxide cation

²Π

C_∞v

620

S₂

Sulfur diatomic

³Σ_g

D_∞h

621

S₂

Sulfur diatomic

¹Σ

D_∞h

622

S₂^-

sulfur diatomic anion

²Π

D_∞h

623

S₂⁺

sulfur diatomic cation

²Π

D_∞h

624

SeO

Selenium monoxide

³Σ

C_∞v

625

SeO

Selenium monoxide

¹?

C_∞v

626

SeO^-

selenium monoxide anion

²Π

C_∞v

627

SeO⁺

selenium monoxide cation

²Π

C_∞v

628

SeS

Selenium monosulfide

³Σ

C_∞v

629

SeS^-

selenium monosulfide anion

²Π

C_∞v

630

SeS⁺

selenium monosulfide cation

²Π

C_∞v

631

TeO

Tellurium monoxide

632

Se₂

Selenium diatomic

³Σ_g

D_∞h

633

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

634

Se₂^-

selenium diatomic anion

²Π

D_∞h

635

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

636

Te₂

Tellurium diatomic

637

LiOH

lithium hydroxide

¹Σ

C_∞v

638

NaOH

sodium hydroxide

¹Σ

C_∞v

639

KOH

Potassium hydroxide

¹Σ

C_∞v

640

BeOH

beryllium monohydroxide

²A^'

C_s

641

BeOH

beryllium monohydroxide

²Σ

C_∞v

642

MgOH

magnesium hydroxide

²A^'

C_s

643

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

644

HBO

Boron hydride oxide

¹Σ

C_∞v

645

HBS

hydrogen boron sulfide

¹Σ

C_∞v

646

COH

Hydroxymethylidyne

647

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

648

HCO

Formyl radical

²A^'

C_s

649

HCO^-

formyl anion

¹A^'

C_s

650

HCO⁺

Formyl cation

¹Σ

C_∞v

651

HCS

Thioformyl radical

²A^'

C_s

652

HCS^-

Thioformyl anion

¹A^'

C_s

653

HCS⁺

Thioformyl cation

¹Σ

C_∞v

654

HNO

Nitrosyl hydride

¹A^'

C_s

655

HNO^-

Nitrosyl hydride anion

²A^"

C_s

656

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

657

NOH

Hydroxyimidogen

³A^"

C_s

658

NOH⁺

O-protonated nitric oxide

²A^'

C_s

659

HNS

Sulfur imide

¹A^'

C_s

660

HNS^-

Sulfur imide anion

²A

C_s

661

HO₂

Hydroperoxy radical

²A^"

C_s

662

HO₂^-

Hydroperoxy anion

¹A^'

C_s

663

HO₂⁺

Hydroperoxy cation

³A^"

C_s

664

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

665

HSO⁺

Sulfur Monoxide, S-protonated

666

SOH

Sulfur Hydroxide

667

SOH⁺

Sulfur Monoxide, protonated

668

HS₂

Thiosulfeno radical

²A^"

C_s

669

H₂CO

Formaldehyde

¹A₁

C_2v

670

H₂CO^-

formaldehyde anion

²A^'

C_s

671

H₂CO^-

formaldehyde anion

672

H₂CO⁺

formaldehyde cation

²B₂

C_2v

673

HOCH

hydroxycarbene

¹A^'

CS trans

674

HOCH

hydroxycarbene

¹A^'

CS cis

675

H₂CS

Thioformaldehyde

¹A₁

C_2v

676

H₂CS^-

thioformaldehyde anion

677

H₂CS^-

thioformaldehyde anion

678

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

679

H₂CSe

Selenoformaldehyde

680

H₂NO

nitroxide

²B₁

C_2v

681

H₂NO

nitroxide

²A^'

C_s

682

H₂O₂

Hydrogen peroxide

¹A

C₂

683

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

684

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

685

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

686

H₂OO

water oxide

687

HOSH

hydrogen thioperoxide

688

H₂S₂

Disulfane

¹A

C₂

689

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

690

H₂Se₂

hydrogen diselenide

691

CH₂OH

Hydroxymethyl radical

²A

C₁

692

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

693

CH₃O

Methoxy radical

²A^'

C₁

694

CH₃O^-

methoxy anion

¹A₁

C_3v

695

CH₃O⁺

Methoxy cation

³A₁

C_3v

696

CH₃S

thiomethoxy

²A^'

C_3v

697

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

698

NH₂OH

hydroxylamine

¹A^'

C_s

699

NH₂OH⁺

Hydroxylamine cation

700

NH₃O

Ammonia Oxide

¹A₁

C_3v

701

H₂POH

Phosphinous acid

¹A₁^'

CS trans

702

H₂POH

Phosphinous acid

¹A₁^'

CS cis

703

H₃PO

Phosphine oxide

¹A₁

C_3v

704

NH₂SH

Thiohydroxylamine

705

NH₂SH

Thiohydroxylamine

706

NH₃S

sulfidoazane

707

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

708

CH₃OH

Methyl alcohol

¹A^'

C_s

709

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

710

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

711

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

712

CH₃OH⁺

Methyl alcohol cation

²A

C₁

713

CH₃SH

Methanethiol

¹A^'

C_s

714

CH₃SH⁺

Methanethiol cation

²A^"

C_s

715

SiH₃OH

silanol

716

CH₃SeH

Methane selenol

¹A^'

C_s

717

NH₂OH₂⁺

protonated hydroxylamine

718

NH₃OH⁺

N-protonated hydroxylamine

719

H₂OH₂O

water dimer

¹A^'

C_s

720

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

721

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

722

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

723

LiF

lithium fluoride

¹Σ

C_∞v

724

LiCl

lithium chloride

¹Σ

C_∞v

725

LiCl^-

lithium chloride anion

²Σ

C_∞v

726

LiCl⁺

lithium chloride cation

²Π

C_∞v

727

NaF

sodium fluoride

¹Σ

C_∞v

728

NaF^-

sodium fluoride anion

²Σ

C_∞v

729

NaF⁺

sodium fluoride cation

²Σ

C_∞v

730

NaCl

Sodium Chloride

¹Σ

C_∞v

731

NaCl^-

sodium chloride anion

²Σ

C_∞v

732

NaCl⁺

sodium chloride cation

²Π

C_∞v

733

LiBr

Lithium Bromide

¹Σ

C_∞v

734

LiBr^-

lithium bromide anion

²Σ

C_∞v

735

LiBr⁺

lithium bromide cation

²Π

C_∞v

736

NaBr

Sodium Bromide

¹Σ

C_∞v

737

NaBr^-

sodium bromide anion

²Σ

C_∞v

738

NaBr⁺

sodium bromide cation

²Π

C_∞v

739

LiI

Lithium Iodide

740

NaI

Sodium Iodide

741

LiF^-

lithium fluoride anion

²Σ

C_∞v

742

LiF⁺

lithium fluoride cation

²Π

C_∞v

743

BeF

Beryllium monofluoride

²Σ

C_∞v

744

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

745

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

746

BeCl

beryllium monochloride

²Σ

C_∞v

747

MgF

Magnesium monofluoride

²Σ

C_∞v

748

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

749

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

750

CaF

Calcium monofluoride

²Σ

C_∞v

751

MgCl

magnesium monochloride

²Σ

C_∞v

752

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

753

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

754

CaCl

calcium monochloride

²Σ

C_∞v

755

TiCl

Titanium Monochloride

⁴Σ

C_∞v

756

ZnF

Zinc monofluoride

²Σ

C_∞v

757

ZnCl

Zinc monochloride

²Σ

C_∞v

758

CaBr

Calcium monobromide

759

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

760

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

761

Boron monofluoride

¹Σ

C_∞v

762

BF^-

Boron monofluoride anion

²Π

C_∞v

763

BF⁺

Boron monofluoride cation

²Σ

C_∞v

764

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

765

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

766

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

767

BCl^-

boron monochloride anion

²Π

C_∞v

768

BCl⁺

boron monochloride cation

²Σ

C_∞v

769

AlCl

Aluminum monochloride

¹Σ

C_∞v

770

AlCl^-

aluminum monochloride anion

²Π

C_∞v

771

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

772

ScF

Scandium monofluoride

¹Σ

C_∞v

773

BBr

Boron monobromide

¹Σ

C_∞v

774

GaF

Gallium monofluoride

¹Σ

C_∞v

775

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

776

AlBr

Aluminum monobromide

777

GaCl

Gallium monochloride

¹Σ_G

C_∞v

778

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

779

AlI

Aluminum monoiodide

780

GaBr

Gallium monobromide

781

Fluoromethylidyne

²Π

C_∞v

782

CF^-

carbon monofluoride anion

³Σ

C_∞v

783

CF^-

carbon monofluoride anion

¹Σ

C_∞v

784

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

785

CCl^-

carbon monochloride anion

³Σ

C_∞v

786

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

787

SiF

silicon monofluoride

²Π

C_∞v

788

SiF^-

silicon monofluoride anion

³Σ

C_∞v

789

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

790

SiCl

Clorosilylidyne

²Π

C_∞v

791

SiCl^-

silicon monochloride anion

³Σ

C_∞v

792

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

793

CBr

Carbon monobromide

²Π

C_∞v

794

GeF

Germanium monofluoride

²Π

C_∞v

795

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

796

GeCl

Germanium monochloride

²Π

C_∞v

797

GeCl⁺

Germanium monochloride cation

798

SiBr

Silicon monobromide

²Π

C_∞v

799

SiBr⁺

Silicon monobromide cation

800

nitrogen fluoride

³Σ

C_∞v

801

nitrogen fluoride

¹Σ

C_∞v

802

NF^-

nitrogen monofluorine anion

²Π

C_∞v

803

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

804

NCl

nitrogen monochloride

³Σ

C_∞v

805

NCl

nitrogen monochloride

¹Σ

C_∞v

806

NCl^-

nitrogen monochloride anion

²Π

C_∞v

807

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

808

phosphorus monofluoride

¹Δ

C_∞v

809

PF^-

phosphorus monofluoride anion

²Π

C_∞v

810

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

811

PCl

phosphorus chloride

¹Σ

C_∞v

812

PCl^-

phosphorus monochloride anion

²Π

C_∞v

813

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

814

AsF

Arsenic monofluoride

³Σ

C_∞v

815

AsF

Arsenic monofluoride

¹Δ

C_∞v

816

NBr

nitrogen monobromide

³Σ^-

C_∞v

817

AsCl

Arsenic monochloride

³Σ

C_∞v

818

PBr

Phosphorus monobromide

819

Oxygen monofluoride

²Π

C_∞v

820

FO^-

flourine oxide anion

¹Σ

C_∞v

821

FO⁺

fluorine monoxide cation

³Σ

C_∞v

822

ClO

Monochlorine monoxide

²Π

C_∞v

823

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

824

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

825

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

826

Monosulfur monofluoride

²Π

C_∞v

827

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

828

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

829

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

830

SCl

sulfur monochloride

²Π

C_∞v

831

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

832

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

833

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

834

BrO

Bromine monoxide

²Π

C_∞v

835

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

836

BrO⁺

Bromine monoxide cation

837

SeF

Selenium monofluoride

²Π

C_∞v

838

SBr

Sulfur monobromide radical

839

SBr⁺

Sulfur monobromide cation

840

SeCl

Selenium monochloride

²Π

C_∞v

841

Iodine monoxide

842

SeBr

Selenium monobromide

843

BrCl

Bromine monochloride

¹Σ

C_∞v

844

F₂

Fluorine diatomic

¹Σ_g

D_∞h

845

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

846

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

847

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

848

ClF⁺

clorine monofluoride cation

²Π

C_∞v

849

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

850

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

851

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

852

BrF

Bromine monofluoride

¹Σ

C_∞v

853

BrF^-

bromine fluoride anion

²Σ

C_∞v

854

BrF⁺

bromine fluoride cation

²Π

C_∞v

855

BrCl^-

bromine chloride anion

²Σ

C_∞v

856

BrCl⁺

bromine chloride cation

²Π

C_∞v

857

Br₂

Bromine diatomic

¹Σ_g

D_∞h

858

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

859

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

860

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

861

HCF

Fluoromethylene

¹A^'

C_s

862

HCF

Fluoromethylene

³A^"

C_s

863

HCCl

Chloromethylene

¹A^'

C_s

864

HCCl

Chloromethylene

³A^"

C_s

865

HSiF

fluorosilylene

866

HSiCl

Chlorosilylene

867

HSiBr

monobromosilylene

868

CHBr

bromomethylene

¹A^'

C_s

869

CHBr

bromomethylene

³A^"

C_s

870

HOF

Hypofluorous acid

¹A^'

C_s

871

DOCl

Hypochlorous acid-d

¹A^'

C_s

872

HOCl

hypochlorous acid

¹A^'

C_s

873

HOCl⁺

hypochlorous acid cation

874

HOBr

Hypobromous acid

¹A^'

C_s

875

HOBr⁺

Hypobromous acid cation

²A^"

C_s

876

HOI

Hypoiodous acid

877

F₂H⁺

Fluorine, protonated

¹A^'

C_s

878

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

879

ClFH⁺

Chlorine fluoride, F-protonated

880

FClH⁺

Chlorine fluoride, Cl-protonated

881

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

882

CH₂Br

bromomethyl radical

²A^'

C_s

883

CH₂Br

bromomethyl radical

884

CH₂F

fluoromethyl radical

²A

C_s

885

CH₂F⁺

fluoromethyl cation

886

CH₂Cl⁺

chloromethyl cation

887

CH₂Cl

chloromethyl radical

²A^'

C_s

888

CH₂Cl

chloromethyl radical

²B₁

C_2v

889

NH₂F

monofluoroamine

¹A^'

C_s

890

NH₂Cl

chloramine

¹A^'

C_s

891

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

892

CH₃F⁺

methyl fluoride cation

893

CD₃F

methylfluoride-d3

¹A₁

C_3v

894

CH₃F

Methyl fluoride

¹A₁

C_3v

895

CD₃Cl

methyl chloride d3

¹A₁

C_3v

896

CH₃Cl

Methyl chloride

¹A₁

C_3v

897

CH₃Cl⁺

Methyl chloride cation

898

SiH₃F

monofluorosilane

¹A₁

C_3v

899

SiH₃Cl

chlorosilane

¹A₁

C₁

900

CH₃Br

methyl bromide

¹A₁

C_3v

901

GeH₃F

monofluorogermane

902

GeH₃Cl

monochlorogermane

903

SiH₃Br

bromosilane

¹A₁

C_3v

904

SiH₃I

Silyl Iodide

905

NH₃Cl⁺

protonated monochloroammonia

906

CH₃ClH⁺

methyl chloride, protonated

907

NH₄Cl

Ammonium chloride

908

LiNe⁺

Lithium Neon cation

909

Ne₂

Neon diatomic

¹Σ_g

D_∞h

910

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

911

Ar₂

Argon diatomic

¹S_g

D_∞h

912

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

913

Li₃

Lithium trimer

²B₂

C_2v

914

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

915

C₃

carbon trimer

¹Σ_g

D_∞h

916

C₃

carbon trimer

¹A₁

C_2v

917

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

918

SiC₂

Silicon dicarbide

919

C₃H₃

cyclopropenyl radical

²A^'

C_s

920

C₃H₃

Propargyl radical

²B₁

C_s

921

C₃H₃^-

Propargyl anion

¹A^'

C_s

922

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

923

C₃H₄

cyclopropene

¹A₁

C_2v

924

CH₂CCH₂

allene

¹A₁

D_2d

925

CH₃CCH

propyne

¹A^'

C_3v

926

C₃H₅

Allyl radical

²A₂

C_2v

927

C₃H₅⁺

Allyl cation

¹A₁

C_2v

928

CH₃CHCH

1-propenyl radical

²A^'

C_s

929

C₃H₆

Cyclopropane

¹A₁^'

D_3h

930

CH₂CHCH₃

Propene

¹A^'

C_s

931

C₃H₇

n-Propyl radical

²A^"

C₁

932

C₃H₇⁺

cyclopropane, protonated

933

CH₃CHCH₃

Isopropyl radical

²A

C₂

934

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

935

C₃H₈

Propane

¹A₁

C_2v

936

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

937

Si₃H₈

trisilane

938

LiCN

lithium cyanide

¹Σ

C*V LiCN

939

LiCN

lithium cyanide

¹A^'

C_s

940

LiCN

lithium cyanide

¹Σ

C*V LiNC

941

NaCN

Sodium Cyanide

¹Σ

C_∞v

942

NaCN

Sodium Cyanide

¹A

C_s

943

NaCN

Sodium Cyanide

¹Σ

C_∞v

944

KCN

Potassium cyanide

¹Σ

C_∞v

945

KCN

Potassium cyanide

¹Σ

C_∞v

946

KCN

Potassium cyanide

¹A^'

C_s

947

ZnCN

Zinc monocyanide

²Σ

C_∞v

948

ZnNC

Zinc isocyanide

²Σ

C_∞v

949

AlCN

Aluminum monocyanide

950

AlNC

Aluminum isocyanide

951

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

952

CNN

Diazocarbene

953

NCN

Cyanoimidogen

³Σ_g

D_∞h

954

NCN

Cyanoimidogen

¹Σ_g

D_∞h

955

N₃

azide radical

²Π_g

D_∞h

956

N₃^-

azide anion

¹Σ_G

D_∞h

957

N₃⁺

azide cation

³Σ_g

D_∞h

958

N₃⁺

azide cation

³Σ

C_∞v

959

HCCN

cyanomethylene

³A^"

C_s

960

HCCN

cyanomethylene

³Σ

C_∞v

961

HCCN

cyanomethylene

962

HN₃

hydrogen azide

¹A^'

C_s

963

HN₃⁺

Hydrazoic acid cation

964

HNCNH

diiminomethane

¹A

C₂

965

CH₂N₂

diazirine

¹A₁

C_2v

966

CH₂NN

diazomethane

¹A₁

C_2v

967

NH₂CN

cyanamide

¹A^'

C_s

968

NH₂CN

cyanamide

¹A₁

C_2v

969

HNNNH⁺

1,2-Triazadienium

970

NH₂NN⁺

hydrazoic acid, protonated

971

CH₃CN

Acetonitrile

¹A₁

C_3v

972

CH₃CN^-

acetonitrile anion

²E

C_3v

973

CH₃CN^-

acetonitrile anion

²A^'

C_s

974

CH₃CN⁺

Acetonitrile cation

²E

C_3v

975

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

976

CH₃NC

methyl isocyanide

¹A₁

C_3v

977

CHNCH₂

2H-Azirine

978

CHNHCH

1H-Azirine

979

H₂CCNH

Ethenimine

980

H₂CNCH

methyleneaminomethylene

981

HCCNH₂

Ethynamine

982

HCNCH₂⁺

2H-Azirine cation

983

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

984

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

985

NH₂CNH⁺

cyanamide, cn protonated

986

NH₃CN⁺

cyanamide, amine protonated

987

CH₂CHNH

vinylazine

²A^"

CS cis

988

CH₂CHNH

vinylazine

²A^"

CS trans

989

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

990

NHCHNH₂

aminomethanimine

¹A

C₁

991

C₂H₅N

Aziridine

¹A^'

C₁

992

CH₂CHNH₂

aminoethene

¹A

C₁

993

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

994

CH₃CHNH

ethanimine

¹A^'

CS NH up

995

CH₃CHNH

ethanimine

¹A^'

CS NH down

996

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

997

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

998

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

999

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1000

CH₃CH₂NH₂

Ethylamine

1001

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1002

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1003

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1004

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1005

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1006

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1007

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1008

Li₂S

dilithium sulfide

¹A₁

C_2v

1009

Na₂O

disodium monoxide

¹Σ_g

Linear

1010

Na₂O

disodium monoxide

¹A₁

C_2v

1011

Na₂S

Sodium sulfide

1012

Na₂S

Sodium sulfide

1013

LiO₂

Lithium dioxide

1014

NaO₂

Sodium superoxide

1015

CCO

Dicarbon monoxide

³Σ

C_∞v

1016

CCO

Dicarbon monoxide

¹Π

C_∞v

1017

CNO^-

fulminate

¹Σ

C_∞v

1018

NCO

isocyanato radical

²Π

C_∞v

1019

NCO^-

cyanate

¹Σ

C_∞v

1020

SCN

thiocyanato radical

²Π

C_∞v

1021

SCN^-

thiocyanide anion

¹Σ

C_∞v

1022

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1023

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1024

N₂O

Nitrous oxide

¹Σ

C_∞v

1025

N₂O^-

Nitrous oxide anion

²A^'

C_s

1026

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1027

NNS

Nitrogen sulfide

¹Σ

C_∞v

1028

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1029

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1030

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1031

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1032

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1033

OCS

Carbonyl sulfide

¹Σ

C_∞v

1034

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1035

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1036

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1037

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1038

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1039

TiO₂

Titanium dioxide

¹A₁

C_2v

1040

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1041

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1042

OCSe

Carbonyl selenide

¹Σ

C_∞v

1043

SCSe

Carbon sulfide selenide

1044

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1045

CSe₂

Carbon diselenide

¹A₁

D_∞h

1046

SCTe

Carbon sulfide Telluride

1047

NO₂

Nitrogen dioxide

²A₁

C_2v

1048

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1049

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1050

NSO

sulfinyl amidogen

1051

PO₂

Phosphorus dioxide

²A₁

C_2v

1052

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1053

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1054

SNO

Nitrogen oxide sulfide

1055

AsO₂

Aresenic dioxide

²A₁

C_2v

1056

O₃

Ozone

¹A₁

C_s

1057

O₃^-

Ozone anion

²B₁

C_2v

1058

O₃⁺

Ozone cation

²A₁

C_2v

1059

SO₂

Sulfur dioxide

¹A₁

C_2v

1060

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1061

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1062

SSO

Disulfur monoxide

¹A^'

C_s

1063

S₃

Sulfur trimer

¹A₁

C_2v

1064

S₃

Sulfur trimer

1065

S₃^-

Sulfur trimer anion

²B₁

C_2v

1066

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1067

SeO₂

Selenium dioxide

¹A₁

C_2v

1068

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1069

TeO₂

Tellurium Dioxide

1070

HCCO

ketenyl radical

²Π

C_∞v

1071

HCCO

ketenyl radical

²A^"

C_s

1072

HCNO

fulminic acid

¹Σ

C_∞v

1073

HCNO

fulminic acid

¹A^'

C_s

1074

HNCO

Isocyanic acid

¹A^'

C_s

1075

HOCN

cyanic acid

¹A^'

C_s

1076

HNCS

Isothiocyanic acid

1077

HSCN

thiocyanic acid

¹A^'

C_s

1078

HCO₂^-

formate anion

¹A₁

C_2v

1079

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1080

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1081

HCOO

formate neutral radical

²A^'

C_s

1082

HOCO

Hydrocarboxyl radical

¹A^'

cis

1083

HOCO

Hydrocarboxyl radical

¹A^'

trans

1084

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1085

HNO₂

Nitrous acid

¹A^'

C_s

1086

HNO₂⁺

nitrous acid cation

²A^'

C_s

1087

O₃H⁺

protonated ozone

¹A^'

C_s

1088

O₃H⁺

protonated ozone

1089

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1090

C₂H₂O

Oxirene

¹A₁

C_2v

1091

CH₂CO

Ketene

¹A₁

C_2v

1092

CH₂CO⁺

Ketene cation

²B₁

C_2v

1093

HCCOH

ethynol

¹A^'

C_s

1094

CH₂CS

Thioketene

1095

Be(OH)₂

Beryllium hydroxide

1096

Be(OH)₂

Beryllium hydroxide

1097

Be(OH)₂

Beryllium hydroxide

1098

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1099

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1100

NH₂NO

Nitrosamide

¹A

C₁

1101

CH₂O₂

Dioxirane

¹A₁

C_2v

1102

H₂COO

Dioxymethyl radical

²A^'

C_s

1103

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1104

HCOOH

Formic acid

¹A^'

C_s

1105

HCOOH

Formic acid

1106

H₂O₃

Hydrogen trioxide

¹A

C₂

1107

HSSSH

trisulfane

¹A

C₂

1108

HSSSH

trisulfane

¹A^'

C_s

1109

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1110

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1111

BH₃CO

Borane carbonyl

¹A₁

C_3v

1112

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1113

CH₂CHO

Vinyloxy radical

²A^"

C_s

1114

CH₂COH⁺

ketene, protonated

1115

CH₃CO

Acetyl radical

²A^'

C_s

1116

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1117

CH₂NOH

formaldoxime

¹A^'

C_s

1118

CH₃NO

nitrosomethane

¹A^'

C_s

1119

CHONH₂

formamide

¹A^'

Planar

1120

CHONH₂

formamide

¹A

Non-Planar

1121

CNOH₃

1,2-oxaziridine

¹A

C₁

1122

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1123

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1124

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1125

CHSNH₂

thioformamide

1126

NHCHSH

Methanimidothioic acid

1127

CH₂OOH

CH2OOH radical

²A

C₁

1128

CH₃OO

methylperoxy radical

²A^"

C_s

1129

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1130

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1131

C₂H₄O⁺

ethylene oxide cation

1132

CH₂CHOH

ethenol

¹A^'

C_s

1133

CH₃CHO

Acetaldehyde

¹A^'

C_s

1134

CH₃CHO⁺

acetaldehyde cation

1135

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1136

C₂H₄S

Thiirane

¹A₁

C_2v

1137

CH₂CHSH

Ethenethiol

1138

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1139

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1140

NH₂CHOH⁺

Formamide, O-protonated

1141

CH₂(OH)₂

methanediol

¹A

C₂

1142

CH₃OOH

Methyl peroxide

¹A

C₁

1143

CH₃SSH

Hydrogen methyl disulfide

1144

HSCH₂SH

Methanedithiol

1145

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1146

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1147

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1148

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1149

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1150

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1151

CH₃OCH₂

methoxymethyl radical

²A

C₁

1152

NH₂CH₂OH

aminomethanol

1153

CH₃CH₂OH

Ethanol

¹A^'

C_s

1154

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1155

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1156

CH₃CH₂SH

ethanethiol

¹A

C₁

1157

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1158

CH₃SCH₃⁺

dimethyl sulfide cation

1159

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1160

CuF₂

Copper difluoride

²Π_g

D_∞h

1161

CuF₂

Copper difluoride

1162

ZnF₂

Zinc difluoride

¹A₁

C_2v

1163

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1164

FCN

Cyanogen fluoride

¹Σ

C_∞v

1165

ClCN

chlorocyanogen

¹Σ

C_∞v

1166

BrCN

Cyanogen bromide

¹Σ

C_∞v

1167

ICN

Cyanogen iodide

¹Σ

C_∞v

1168

FBO

Boron monofluoride monoxide

1169

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1170

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1171

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1172

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1173

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1174

BeBr₂

Beryllium bromide

1175

CaBr₂

Calcium dibromide

1176

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1177

FCO

Carbonyl fluoride

²A^'

C_s

1178

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1179

ClCO

carbonyl monochloride

²A^'

C_s

1180

BF₂

Boron difluoride radical

²A₁

C_2v

1181

FNO

Nitrosyl fluoride

¹A^'

C_s

1182

ClNO

Nitrosyl chloride

¹A^'

C_s

1183

FNS

Thionitrosyl fluoride

¹A^'

C_s

1184

FSN

Thiazyl fluoride

¹A^'

C_s

1185

OPCl

Phosphorus oxychloride

1186

BrNO

Nitrosyl bromide

¹A^'

C_s

1187

INO

Nitrosyl iodide

¹A^'

C_s

1188

CF₂

Difluoromethylene

¹A₁

D_∞h

1189

CF₂

Difluoromethylene

³B₁

C_2v

1190

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1191

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1192

CFCl

chlorofluoromethylene

¹A^'

C_s

1193

SiF₂

Silicon difluoride

¹A₁

C_2v

1194

SiF₂

Silicon difluoride

³B₁

C_2v

1195

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1196

CCl₂

dichloromethylene

¹A₁

C_2v

1197

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1198

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1199

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1200

GeF₂

Germanium difluoride

¹A₁

C_2v

1201

GeCl₂

Germanium dichloride

¹A₁

C_2v

1202

CBr₂

dibromomethylene

¹A₁

C_2v

1203

CBr₂

dibromomethylene

³B₁

C_2v

1204

FOO

Dioxygen monofluoride radical

²A^"

C_s

1205

FOO⁺

Fluorine dioxide cation

1206

ClOO

chloroperoxy radical

²A^"

C_s

1207

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1208

OClO

Chlorine dioxide

²B₁

D_∞h

1209

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1210

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1211

ClSO

Sulfur chloride oxide

²A^"

C_s

1212

ClS₂

Sulfur chloride

²A^"

C_s

1213

BrOO

Bromine dioxide

1214

OBrO

Bromine dioxide radical

²B₁

C_2v

1215

NF₂

Difluoroamino radical

²B₁

C_2v

1216

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1217

PF₂

Phosphorus difluoride

1218

PF₂⁺

Phosphorus difluoride cation

1219

FClO

chlorosyl fluoride

¹A^'

C_s

1220

F₂O

Difluorine monoxide

¹A₁

C_2v

1221

ClOF

Chlorine hypofluorite

¹A^'

C_s

1222

SF₂

sulfur difluoride

¹A₁

C_2v

1223

SF₂^-

sulfur difluoride anion

²A^'

C_s

1224

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1225

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1226

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1227

SCl₂

Sulfur dichloride

¹A₁

C_2v

1228

SeF₂

Selenium difluoride

1229

BrOCl

Bromine hypochlorite

¹A^'

C_s

1230

SeCl₂

Selenium Dichloride

1231

SBr₂

Sulfur dibromide

1232

SeBr₂

Selenium dibromide

1233

BrOBr

Bromine oxide

¹A₁

C_2v

1234

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1235

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1236

Br₃^-

tribromide anion

1237

I₃^-

triiodide

1238

SFCl

Sulfur chloride fluoride

1239

HCCF

Fluoroacetylene

¹Σ

C_∞v

1240

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1241

HCCCl

Chloroacetylene

¹Σ

C_∞v

1242

HCCBr

bromoacetylene

¹Σ

C_∞v

1243

HFCO

formyl fluoride

¹A^'

C_s

1244

HFCO⁺

formyl fluoride cation

²A^'

C_s

1245

COHCl

Formyl chloride

¹A^'

C_s

1246

COHBr

Formyl bromide

¹A^'

C_s

1247

BHF₂

Difluoroborane

¹A₁

C_2v

1248

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1249

CHCl₂

dichloromethyl radical

²B₁

C_2v

1250

CHCl₂

dichloromethyl radical

²A^'

C_s

1251

CHF₂

difluoromethyl radical

²A

C_s

1252

CHF₂⁺

difluoromethyl cation

1253

CHFCl

Chlorofluoromethyl radical

1254

CHFCl⁺

Chlorofluoromethyl cation

1255

CHCl₂⁺

dichloromethyl cation

1256

CHBr₂

dibromomethyl radical

1257

HOClO

Chlorous acid

¹A

C₁

1258

NHF₂

difluoramine

1259

NHCl₂

dichloroamine

1260

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1261

CH₂FCl

fluorochloromethane

¹A^'

C_s

1262

SiH₂F₂

difluorosilane

1263

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1264

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1265

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1266

CH₂FI

fluoroiodomethane

1267

CH₂Br₂

dibromomethane

¹A₁

C_2v

1268

CH₂ClI

chloroiodomethane

1269

CH₂BrI

bromoiodomethane

1270

CH₂I₂

Diiodomethane

1271

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1272

CH₃MgBr

Methyl Magnesium Bromide

1273

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1274

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1275

C₂H₃Br

vinyl bromide

¹A^'

C_s

1276

C₂H₃I

Vinyl iodide

1277

CH₂FOH

fluoromethanol

1278

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1279

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1280

CHClCH₃

1-chloroethyl radical

²A

C₁

1281

C₂H₅F

fluoroethane

¹A^'

C_s

1282

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1283

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1284

C₂H₅I

Ethyl iodide

1285

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1286

XeF₂

Xenon difluoride

1287

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1288

C₄

Carbon tetramer

³Σ_g

D_∞h

1289

C₄

Carbon tetramer

1290

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1291

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1292

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1293

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1294

C₄H₄

cyclobutadiene

¹A_g

D_2h

1295

C₄H₄

Tetrahedrane

1296

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1297

C₄H₆

1-Methylcyclopropene

¹A

C₁

1298

C₄H₆

Cyclobutene

¹A₁

C_2v

1299

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1300

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1301

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1302

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1303

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1304

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1305

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1306

C₄H₈

methylcyclopropane

¹A^'

C_s

1307

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1308

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1309

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1310

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1311

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1312

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1313

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1314

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1315

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1316

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1317

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1318

Li₃N

trilithium nitride

¹A^'

D_3h

1319

Li₃N

trilithium nitride

¹A₁

C_3v

1320

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1321

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1322

P₄

Phosphorus tetramer

¹A₁

T_d

1323

As₄

Arsenic tetramer

¹A₁

T_d

1324

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1325

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1326

H₂CNCN

cyanamide, methylene

1327

HNCCNH

Ethenediimine

1328

C₃H₃N

acrylonitrile

¹A^'

C_s

1329

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1330

CH₃N₃

methyl azide

¹A^'

C_s

1331

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1332

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1333

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1334

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1335

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1336

CH₅N₃

Guanidine

¹A

C₁

1337

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1338

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1339

H₂NCHCHNH₂

diaminoethylene

1340

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1341

CH₆N₃⁺

guanidinium

¹A₁

D₃

1342

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1343

CH₇N₃

triaminomethane

1344

C₄H₈

cyclobutane

¹A₁

D_2d

1345

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1346

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1347

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1348

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1349

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1350

N(SiH₃)₃

trisilylamine

1351

(CH₃)₃NH⁺

protonated trimethyl amine

1352

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1353

Na₂O₂

disodium dioxide

1354

K₂O₂

dipotassium dioxide

1355

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1356

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1357

ONNO

NO dimer

¹A_g

trans C2H

1358

ONNO

NO dimer

¹A₁

cis C2V

1359

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1360

CO₃^--

carbonate

¹A₁^'

D_3h

1361

CS₃^--

Carbonotrithioate

1362

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1363

NO₃^-

nitrate anion

¹A₁^'

D_3h

1364

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1365

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1366

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1367

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1368

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1369

SO₃^--

Sulfate dianion

1370

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1371

SeO₃

selenium trioxide

¹A₁^'

D_3h

1372

S₄

Sulfur tetramer

1373

S₄

Sulfur tetramer

1374

S₄

Sulfur tetramer

1375

TeO₃

Tellurium trioxide

1376

HCO₃^-

bicarbonate anion

1377

HNO₃

Nitric acid

¹A^'

C_s

1378

HSO₃

Hydroxysulfonyl radical

²A

C₁

1379

NH₂NO₂

nitramide

¹A^'

C_s

1380

C₃H₂O

Propadienal

1381

C₃H₂O

Propadienal

1382

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1383

H₂CO₃

Carbonic acid

¹A₁

C_2v

1384

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1385

H₂SO₃

Sulfurous acid

¹A^'

C_s

1386

C₂H₃NO

Nitrosoethylene

1387

CH₃NCO

methylisocyante

1388

HOCH₂CN

cyanomethanol

1389

CH₃COO^-

acetate anion

¹A^'

eclipsed

1390

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1391

CH₃ONO

Methyl nitrite

¹A^'

C₁

1392

NH₂COOH

Carbamic acid

¹A^'

C_s

1393

NH₂COOH

Carbamic acid

¹A

C₁

1394

H₃BO₃

Boric acid

¹A^'

C_3h

1395

H₃AlO₃

Aluminum hydroxide

1396

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1397

C₃H₄O

allenol

¹A^'

C_s

1398

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1399

CH₂CHCHO

Acrolein

¹A^'

C_s

1400

CH₂CHCHO

Acrolein

1401

NH₂CONH₂

Urea

¹A

C₂

1402

NH₂CONH₂

Urea

¹A^'

C_s

1403

NH₂CONH₂

Urea

¹A₁

C_2v

1404

NH₂CSNH₂

Thiourea

¹A

C₂

1405

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1406

CH₃COOH

Acetic acid

¹A^'

C_s

1407

CH₃OCHO

methyl formate

¹A^'

C_s

1408

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1409

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1410

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1411

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1412

CH₂C(OH)NH₂

1-amino vinyl alchohol

1413

CH₃C(OH)=NH

Ethaninidic acid

1414

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1415

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1416

CH₃CONH₂

Acetamide

¹A^'

C₁

1417

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1418

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1419

CH₃CSNH₂

Ethanethioamide

1420

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1421

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1422

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1423

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1424

C₃H₅OH

Cyclopropanol

¹A

C₁

1425

C₃H₆O

2-Propen-1-ol

¹A

C₁

1426

C₃H₆O

Acetone enol

¹A^'

C_s

1427

C₃H₆O

Oxetane

¹A₁

C_2v

1428

C₃H₆O

Oxetane

¹A^'

C_s

1429

C₃H₆O

Propylene oxide

¹A

C₁

1430

CH₃CH₂CHO

Propanal

¹A^'

C_s

1431

CH₃COCH₃

Acetone

¹A₁

C_2v

1432

CH₃COCH₃^-

acetone anion

²A^'

C_s

1433

C₃H₆S

Thietane

¹A^'

C_s

1434

C₃H₆S

Thiirane, methyl-

¹A

C₁

1435

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1436

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1437

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1438

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1439

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1440

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1441

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1442

C₃H₇OH

1-Propanol

¹A^'

C_s

1443

C₃H₇OH

1-Propanol

1444

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1445

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1446

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1447

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1448

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1449

Li₂F₂

Lithium fluoride dimer

1450

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1451

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1452

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1453

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1454

FNO₂

Nitryl fluoride

¹A₁

C_2v

1455

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1456

ClNO₂

Nitryl chloride

¹A₁

C_2v

1457

ClONO

chlorine nitrite

¹A^'

CS cis

1458

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1459

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1460

CF₂O

Carbonic difluoride

¹A₁

C_2v

1461

CF₂O⁺

Carbonic difluoride cation

1462

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1463

CCl₂O

Phosgene

¹A₁

C_2v

1464

Cl₂CS

Thiophosgene

¹A₁

C_2v

1465

COBr₂

Carbonic dibromide

¹A₁

C_2v

1466

BF₃

Borane, trifluoro-

¹A^'

D_3h

1467

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1468

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1469

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1470

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1471

BF₃⁺

boron trifluoride cation

1472

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1473

BClF₂

Chlorodifluoroborane

1474

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1475

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1476

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1477

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1478

BCl₃⁺

Boron Trichloride cation

1479

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1480

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1481

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1482

BBr₃

Boron tribromide

¹A₁^'

D_3h

1483

ClO₃^-

chlorate anion

¹A₁

C_3v

1484

CF₃

Trifluoromethyl radical

²A₁

C_3v

1485

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1486

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1487

CF₂Cl

difluorochloromethyl radical

1488

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1489

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1490

CFCl₂

dichlorofluoromethyl radical

1491

CCl₃

Trichloromethyl radical

²A₁

C₃

1492

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1493

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1494

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1495

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1496

CBr₃

tribromomethyl radical

1497

FOOF

Perfluoroperoxide

¹A

C₂

1498

ClO₂F

Chloryl fluoride

¹A^'

C_s

1499

F₂SO

Thionyl Fluoride

¹A^'

C_s

1500

ClOOCl

Dichlorine dioxide

¹A

C₂

1501

FSSF

Difluorodisulfane

¹A

C₂

1502

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1503

SOCl₂

thionyl chloride

¹A^'

C_s

1504

SSCl₂

Thiothionyl chloride

1505

SeOCl₂

selenium oxychloride

¹A^'

C_s

1506

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1507

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1508

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1509

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1510

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1511

NCl₃

nitrogen trichloride

¹A₁

C_3v

1512

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1513

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1514

SbF₃

Antimony Trifluoride

1515

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1516

SbCl₃

Antimony Trichloride

1517

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1518

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1519

NI₃

Nitrogen triiodide

1520

PI₃

Phosphorus triiodide

1521

ClSSCl

Disulfur dichloride

¹A

C₂

1522

SF₃

Sulfur trifluoride

²A^'

C_s

1523

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1524

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1525

IF₃

iodone trifluoride

1526

HClO₃

Chloric Acid

¹A^'

C_s

1527

HClO₃

Chloric Acid

¹A

C₁

1528

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1529

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1530

SiHF₃

trifluorosilane

1531

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1532

CDCl₃

trichloromethane-d

¹A₁

C_3v

1533

CHCl₃

Chloroform

¹A₁

C_3v

1534

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1535

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1536

CHFClBr

fluorochlorobromomethane

¹A

C₁

1537

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1538

CHF₂I

difluoroiodomethane

1539

CHBr₂F

dibromofluoromethane

1540

CHFClI

fluorochloroiodomethane

1541

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1542

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1543

AsF₃H⁺

Arsenic trifluoride, protonated

1544

C₂H₂F₂

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

¹A_g

C_2h

1545

C₂H₂F₂

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

¹A₁

C_2v

1546

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1547

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1548

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1549

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1550

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1551

CHClCHCl

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

¹A_g

C_2h

1552

CHClCHCl

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

¹A₁

C_2v

1553

CHBrCHBr

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

1554

CHBrCHBr

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

1555

CH₃COF

Acetyl fluoride

¹A^'

NULL

1556

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1557

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1558

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1559

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1560

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1561

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1562

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1563

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1564

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1565

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1566

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1567

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1568

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1569

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1570

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1571

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1572

CH₂CHCH₂F

Allyl Fluoride

1573

CH₂CHCH₂F

Allyl Fluoride

1574

CH₃CHCHF

trans-1-Fluoro-1-propene

1575

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1576

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1577

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1578

CH₂FCH₂OH

2-fluoroethanol

1579

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1580

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1581

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1582

CH₂FCH₂CH₃

1-Fluoropropane

1583

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1584

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1585

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1586

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1587

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1588

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1589

B₅H₉

pentaborane9

1590

C₅H₄

pentatetraene

1591

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1592

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1593

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1594

C₅H₆

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

¹A^'

C_s

1595

C₅H₆

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

¹A^'

C_s

1596

C₅H₆

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

¹A^'

C_s

1597

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1598

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1599

C₅H₆

Propellane

¹A₁

D_3h

1600

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1601

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1602

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1603

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1604

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1605

C₅H₈

1,4-Pentadiene

¹A

C₂

1606

C₅H₈

1-pentyne

¹A^'

C_s

1607

C₅H₈

2,3-Pentadiene

¹A

C₁

1608

C₅H₈

Bicyclo[1.1.1]pentane

1609

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1610

C₅H₈

Cyclopentene

¹A^'

C_s

1611

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1612

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1613

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1614

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1615

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1616

C₅H₁₀

Cyclopentane

¹A

C₁

1617

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1618

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1619

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1620

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1621

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1622

C₅H₁₂

Pentane

¹A₁

C_2v

1623

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1624

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1625

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1626

C₃H₂N₂

Malononitrile

¹A₁

C_s

1627

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1628

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1629

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1630

C₄H₄N

pyrrolide radical

²A₂

C_2v

1631

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1632

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1633

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1634

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1635

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1636

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1637

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1638

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1639

C₄H₅N

Pyrrole

¹A₁

C_2v

1640

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1641

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1642

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1643

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1644

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1645

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1646

C₅H₈

Spiropentane

¹A₁

D_2d

1647

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1648

C₄H₉N

Pyrrolidine

¹A^'

C_s

1649

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1650

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1651

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1652

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1653

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1654

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1655

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1656

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1657

B₂O₃

diboron trioxide

1658

B₂O₃

diboron trioxide

1659

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1660

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1661

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1662

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1663

PO₄^---

phosphate

¹A₁

T_d

1664

SO₄^--

sulfate

¹A₁

T_d

1665

HOONO₂

peroxy nitric acid

¹A

C₁

1666

HSO₄^-

bisulfate anion

¹A^'

C_s

1667

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1668

CHOCOOH

oxo acetic acid

¹A^'

C_s

1669

CHOOCHO

diformyl ether

1670

H₂SO₄

Sulfuric acid

¹A

C₁

1671

H₂SeO₄

Selenic acid

¹A

C₂

1672

C₃H₃NO

Isoxazole

¹A^'

C_s

1673

C₃H₃NO

Oxazole

¹A^'

C_s

1674

C₃H₃NS

Thiazole

1675

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1676

H₃PO₄

Phosphoric Acid

¹A

C₃

1677

C₄H₄O

Furan

¹A₁

C₂

1678

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1679

C₄H₄S

Thiophene

¹A₁

C_2v

1680

C₄H₄Se

selenophene

1681

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1682

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1683

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1684

C₃H₄O₂

propanedial

¹A

C₁

1685

C₃H₄O₂

propenalol

¹A^'

C_s

1686

HOCHCCHOH

allenediol

¹A

C₂

1687

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1688

C₂H₄O₃

trioxolane124

¹A

C₂

1689

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1690

CH₂CHCONH₂

Acrylamide

¹A

C_s

1691

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1692

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1693

H₂NCH₂COOH

Glycine

¹A^'

C_s

1694

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1695

C₄H₆O

cis-2-butenal

¹A

C_s

1696

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1697

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1698

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1699

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1700

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1701

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1702

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1703

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1704

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1705

CH₂CHSCHCH₂

Divinyl sulfide

1706

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1707

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1708

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1709

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1710

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1711

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1712

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1713

C₃H₇NO

dimethylformamide

¹A^'

C_s

1714

C₃H₇NO

dimethylformamide

¹A

C₁

1715

C₃H₇NO

Propanamide

¹A^'

C₁

1716

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1717

C₄H₈O

Cyclobutanol

¹A^'

C₁

1718

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1719

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1720

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1721

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1722

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1723

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1724

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1725

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1726

C₃H₈O₂

Propylene glycol

¹A

C₁

1727

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1728

C₄H₁₀O

1-Butanol

¹A^'

C_s

1729

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1730

C₄H₁₀O

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

¹A

C₁

1731

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1732

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1733

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1734

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1735

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1736

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1737

C₄H₉SH

1-Butanethiol

1738

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1739

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1740

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1741

FNO₃

Fluorine nitrate

¹A^'

C_s

1742

ClONO₂

Chlorine nitrate

¹A^'

C_s

1743

BrONO₂

Bromine nitrate

¹A^'

C_s

1744

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1745

ClO₄^-

perchlorate anion

¹A₁

T_d

1746

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1747

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1748

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1749

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1750

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1751

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1752

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1753

CF₄

Carbon tetrafluoride

¹A₁

T_d

1754

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1755

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1756

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1757

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1758

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1759

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1760

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1761

CCl₄

Carbon tetrachloride

¹A₁

T_d

1762

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1763

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1764

CBrCl₂F

bromodichlorofluoromethane

1765

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1766

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1767

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1768

CBr₂ClF

dibromochlorofluoromethane

1769

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1770

CCl₃I

trichloroiodomethane

1771

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1772

CFClBrI

fluorochlorobromoiodomethane

1773

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1774

CF₂I₂

difluorodiiodomethane

1775

CBr₄

Carbon tetrabromide

¹A₁

T_d

1776

CCl₂I₂

dichlorodiiodomethane

1777

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1778

GeBr₄

Germanium tetrabromide

1779

CI₄

tetraiodomethane

1780

SiI₄

silicon tetraiodide

1781

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1782

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1783

SeF₄

Selenium tetrafluoride

1784

SCl₄

Sulfur tetrachloride

1785

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1786

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1787

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1788

HClO₄

perchloric acid

¹A

C_s

1789

HSO₃F

Fluorosulfonic acid

¹A

C₁

1790

CF₃OH

trifluoromethanol

¹A^'

C_s

1791

CH₂ClCCCl

1,3-dichloropropyne

1792

CHCl₂CCH

3,3-dichloropropyne

1793

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1794

CHCl₂CHO

dichloroacetaldehyde

1795

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1796

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1797

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1798

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1799

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1800

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1801

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1802

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1803

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1804

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1805

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1806

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1807

CH₂FCH₂CH₂F

1,3-difluoropropane

1808

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1809

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1810

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1811

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1812

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1813

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1814

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1815

CH₃CClCHCH₃

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

¹A^'

C_s

1816

CH₃CClCHCH₃

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

¹A^'

C_s

1817

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1818

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1819

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1820

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1821

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1822

XeF₄

Xenon tetrafluoride

1823

C₂H₂N₂O

Furazan

1824

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1825

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1826

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1827

C₆H₄

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

¹A_g

C_s

1828

C₆H₄

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

¹A₁

C_2v

1829

C₆H₄

Benzyne

¹A₁

C_2v

1830

C₆H₅

phenyl

²A₁

C_2v

1831

C₆H₅^-

phenyl anion

¹A₁

C_2v

1832

C₆H₆

Prismane

1833

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1834

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1835

C₆H₆

Benzene

¹A_1g

D_6h

1836

C₆H₆

Benzvalene

¹A₁

C_2v

1837

C₆H₆

Dewar Benzene

1838

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1839

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1840

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1841

C₆H₈

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

¹A_g

C_s

1842

C₆H₈

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

¹A^'

C_2h

1843

C₆H₈

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

¹A₁

C_2v

1844

C₆H₈

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

¹A₁

C_2v

1845

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1846

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1847

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1848

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1849

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1850

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1851

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1852

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1853

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1854

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1855

C₆H₁₀

1-Hexyne

¹A^'

C_s

1856

C₆H₁₀

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

¹A_g

C_2h

1857

C₆H₁₀

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

¹A^'

C_s

1858

C₆H₁₀

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

¹A^'

C_s

1859

C₆H₁₀

2-Hexyne

¹A^'

C₁

1860

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1861

C₆H₁₀

cyclohexene

¹A

C₂

1862

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1863

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1864

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1865

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1866

C₆H₁₂

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

¹A^'

C_s

1867

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1868

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1869

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1870

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1871

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1872

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1873

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1874

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1875

C₆H₁₂

Cyclohexane

¹A

twist boat

1876

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1877

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1878

C₆H₁₂

hex-1-ene

¹A^'

C_s

1879

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1880

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1881

C₆H₁₄

Hexane

¹A_g

C_2h

1882

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1883

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1884

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1885

N₃P₃

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

1886

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1887

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1888

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1889

CH₃N₅

5-Aminotetrazole

¹A

C₁

1890

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1891

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1892

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1893

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1894

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1895

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1896

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1897

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1898

C₅H₅N

Pyridine

¹A₁

C_2v

1899

B₃N₃H₆

borazine

¹A₁^'

D_3h

1900

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1901

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1902

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1903

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1904

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1905

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1906

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1907

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1908

C₅H₉N

Pentanenitrile

¹A^'

C_s

1909

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1910

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1911

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1912

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1913

C₅H₁₁N

Piperidine

¹A^'

NH axial

1914

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1915

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1916

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1917

C₂O₄^--

oxalate anion

¹A₁

D_2d

1918

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1919

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1920

C₃H₂O₃

vinylene carbonate

1921

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1922

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1923

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1924

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1925

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1926

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1927

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1928

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1929

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1930

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1931

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1932

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1933

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1934

C₄H₅NS

4-Methylthiazole

¹A

C₁

1935

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1936

C₅H₆O

2H-Pyran

1937

C₅H₆O

2-methylfuran

¹A^'

C_s

1938

C₅H₆O

3-Methylfuran

¹A^'

C_s

1939

C₅H₆O

Pentadienal

1940

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1941

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1942

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1943

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1944

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1945

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1946

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1947

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1948

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1949

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1950

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1951

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_G

C_i

1952

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1953

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1954

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1955

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1956

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1957

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1958

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1959

C₄H₇NO

Methacrylamide

¹A

C₁

1960

C₄H₇NO

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

¹A^'

C₁

1961

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1962

C₃H₇ONO

Propyl nitrite

¹A

C₁

1963

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1964

NH₂COOC₂H₅

Urethane

¹A

C₁

1965

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1966

C₅H₈O

Cyclopentanone

¹A

C₂

1967

C₅H₈O

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

¹A

C₁

1968

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1969

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1970

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1971

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1972

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1973

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1974

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1975

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1976

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1977

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1978

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1979

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1980

C₄H₉NO

Butanamide

¹A

C₁

1981

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1982

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1983

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1984

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1985

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1986

C₅H₁₀O

Cyclopentanol

¹A

C₁

1987

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1988

C₅H₁₀O

Pentanal

¹A^'

C₁

1989

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1990

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1991

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1992

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1993

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1994

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1995

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1996

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1997

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1998

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1999

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2000

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2001

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2002

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2003

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2004

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2005

C₅H₁₂O

2-Pentanol

¹A

C₁

2006

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2007

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2008

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2009

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2010

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2011

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2012

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2013

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2014

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2015

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2016

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2017

C₅H₁₂S

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

¹A^'

C₁

2018

C₄F₂

difluorobutadiyne

2019

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2020

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2021

B₂F₄

Diboron tetrafluoride

¹A

D₂

2022

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2023

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2024

C₂ClF₃

Ethene, chlorotrifluoro-

2025

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2026

CFClCClF

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

¹A_G

C_2h

2027

CFClCFCl

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

¹A₁

C_2v

2028

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2029

C₂Br₄

tetrabromoethene

2030

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2031

SiF₅^-

silicon pentafluoride anion

2032

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2033

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2034

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2035

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2036

SF₅

Sulfur pentafluoride

²A₁

C_4v

2037

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2038

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2039

IF₅

pentafluoroiodine

2040

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2041

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2042

CHFClCHClF

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

¹A_G

C_i

2043

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2044

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2045

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2046

CHFClCHFCl

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

¹A

C₂

2047

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2048

CHCl₂CHCl₂

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

2049

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2050

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2051

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2052

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2053

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2054

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2055

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2056

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2057

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2058

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2059

C₄H₈Cl₂

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

¹A_g

C_i

2060

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2061

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2062

C₄H₈O₂

Butanoic acid

¹A

C₁

2063

C₆H₅CH₂

benzyl radical

²B₁

C_s

2064

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2065

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2066

C₇H₈

Norbornadiene

¹A₁

C_2v

2067

C₇H₁₂

Norbornane

¹A₁

C_2v

2068

C₇H₁₄

cycloheptane

¹A

C₂

2069

C₇H₁₆

2-methylhexane

¹A

C₁

2070

C₇H₁₆

3-methylhexane

¹A

C₁

2071

CH(CN)₃

tricyanomethane

2072

HN=C=C(CN)₂

Dicyanoketenimine

2073

C₆H₅NH₂

aniline

¹A^'

C_s

2074

C₆H₁₃N

cyclohexanamine

¹A

C₁

2075

C₆H₁₅N

triethylamine

¹A

C₃

2076

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2077

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2078

C₅H₄O₂

furfural

¹A^'

OCCO cis

2079

C₅H₄O₂

furfural

¹A^'

OCCO trans

2080

C₆H₅OH

phenol

¹A^'

C_s

2081

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2082

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2083

C₅H₈O₂

Acetylacetone

¹A

C₂

2084

C₇H₁₀

Norbornene

2085

C₆H₁₂O

Oxepane

2086

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2087

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2088

F₂CCCF₂

tetrafluoroallene

2089

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2090

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2091

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2092

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2093

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2094

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2095

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2096

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2097

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2098

C₆H₅Br

bromobenzene

¹A₁

C_2v

2099

C₈H₆

Calicene

¹A₁

C_2v

2100

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2101

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2102

C₈H₆

Pentalene

¹A_g

C_2h

2103

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2104

C₈H₈

cubane

¹A_1G

O_h

2105

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2106

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2107

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2108

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2109

C₈H₁₆

cyclooctane

¹A₁

D_4d

2110

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2111

C₈H₁₈

Octane

¹A_G

C_2h

2112

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2113

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2114

S₄N₄

Tetrasulfur tetranitride

2115

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2116

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2117

C₆H₅OCH₃

Anisole

¹A^'

C_s

2118

C₅H₉NO₂

Proline

¹A

C₁

2119

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2120

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2121

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2122

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2123

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2124

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2125

CF₂ClCF₂Cl

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

¹A_g

C_2h

2126

CF₂ClCFCl₂

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

¹A

C₁

2127

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2128

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2129

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2130

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2131

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2132

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2133

C₆H₄Cl₂

1,4-dichlorobenzene

2134

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2135

C₉H₈

Indene

¹A^'

C_s

2136

C₉H₈

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

¹A₁

D_2d

2137

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2138

C₉H₂₀

Nonane

¹A₁

C_2v

2139

C(CN)₄

tetracyanomethane

¹A₁

T_d

2140

C₅H₄N₄

purine

¹A

C_s

2141

C₈H₇N

Indole

¹A^'

C_s

2142

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2143

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2144

C₆H₅COOH

benzoic acid

¹A^'

C_s

2145

CH₃COC₆H₅

acetophenone

¹A

C₁

2146

C₃Cl₃N₃

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

¹A₁^'

D_3h

2147

C₃F₆

hexafluoropropene

2148

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2149

C₈H₁₈O

1-Octanol

2150

C₁₀H₈

Azulene

¹A₁

C_2v

2151

C₁₀H₈

naphthalene

¹A_g

D_2h

2152

C₁₀H₁₀

bullvalene

2153

C₁₀H₁₆

adamantane

¹A₁

T_d

2154

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2155

C₁₀H₂₂

Decane

¹A_G

C_2h

2156

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2157

C₄F₆

perfluorobutadiene

¹A

C₂

2158

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2159

C₃F₈

perfluoropropane

¹A₁

C_2v

2160

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2161

C₁₂H₈

biphenylene

¹A_g

D_2h

2162

C₁₂H₁₀

biphenyl

¹A

D₂

2163

C₁₂H₁₀

Heptalene

¹A

C₂

2164

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2165

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2166

S₂F₁₀

disulphur decafluoride

2167

C₁₃H₁₀

Fluorene

2168

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2169

C₁₄H₁₄

Bibenzyl

¹A

C₂

2170

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2171

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2172

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2173

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2174

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2175

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	He^-	Helium atom anion	he-
4	HeH	Helium hydride	heh
5	CuH	Copper monohydride	cuh
6	Zn	Zinc atom	zn
7	Zn^-	Zinc atom anion	zn-
8	Zn⁺	Zinc atom cation	zn+
9	AlH	aluminum monohydride	alh
10	AlH₂	aluminum dihydride	alh2
11	Ti^-	Titanium atom anion	ti-
12	Ti⁺	Titanium atom cation	ti+
13	Cr	Chromium atom	cr
14	Mn	Manganese atom	mn
15	I	Iodine atom	iodine
16	HI	Hydrogen iodide	hi
17	HI⁺	Hydrogen iodide cation	hi+
18	H₂I⁺	Iodonium	h2i+
19	Ne^-	Neon atom anion	ne-
20	Ar^-	Argon atom anion	ar-
21	Fe	Iron atom	fe
22	Co	Cobalt atom	cobalt
23	Ni	Nickel atom	ni
24	Cu₂	Copper diatomic	cu2
25	Mg₂^-	magnesium diatomic anion	mg2-
26	Al₂	Aluminum diatomic	al2
27	ZnCH₂	Zinc methylene	znch2
28	CuCH₃	monomethyl copper	cuch3
29	ZnCH₃	Zinc monomethyl	znch3
30	SiN	Silicon nitride	sin
31	TiN	Titanium mononitride	tin
32	SbN	Antimony nitride	sbn
33	HCP	Phosphaethyne	hcp
34	HPO	Hydrogen phosphorus oxide	hpo
35	NaO⁺	sodium oxide cation	nao+
36	CuO	Copper Monoxide	cuo
37	BeS	beryllium sulfide	bes
38	MgS	magnesium sulfide	mgs
39	CS	carbon monosulfide	cs
40	H₂ONH₃	Water Ammonia Dimer	h2onh3
41	KF	Potassium Fluoride	kf
42	KCl	Potassium Chloride	kcl
43	CuF	Copper monofluoride	cuf
44	CuCl	Copper monochloride	cucl
45	KBr	Potassium Bromide	kbr
46	KI	Potassium Iodide	ki
47	ZnF^-	Zinc monofluoride anion	znf-
48	ZnF⁺	Zinc monofluoride cation	znf+
49	BCl	boron monochloride	bcl
50	CCl	carbon monochloride	ccl
51	PF	phosphorus monofluoride	pf
52	PCl	phosphorus chloride	pcl
53	SbF	Antimony monofluoride	sbf
54	SbCl	Antimony monochloride	sbcl
55	ClF^-	clorine monofluoride anion	clf-
56	IF	Iodine monofluoride	if
57	ICl	Iodine monochloride	icl
58	IBr	Iodine monobromide	ibr
59	I₂	Iodine diatomic	i2
60	FHF	Hydrogen difluoride	fhf
61	CH₃I	methyl iodide	ch3i
62	Zn(CH₃)₂	dimethyl zinc	dmz
63	CuCN	Copper cyanide	cucn
64	HCNN	diazomethyl radical	hcnn
65	NH₂BHNH₂	diaminoborane	nh2bhnh2
66	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
67	BO₂	Boron dioxide	bo2
68	CS₂H⁺	Carbon disulfide, protonated	cs2h+
69	HNNO	nitrosoazane	hnno
70	CH₃CO^-	Acetyl anion	ch3co-
71	CH₃OO⁺	methylperoxy cation	ch3oo+
72	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
73	H₂OH₂CO	water formaldehyde dimer	h2oh2co
74	CH₃OHH₂O	methanol water dimer	ch3ohh2o
75	H₂OCH₃OH	water methanol dimer	h2och3oh
76	ZnCl₂	Zinc dichloride	zncl2
77	CH₂CHF⁺	fluoroethene cation	ch2chf+
78	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
79	B(CH₃)₃	trimethylborane	bme3
80	SiH(CH₃)₃	trimethylsilane	trimsi
81	C₃H₇N	Azetidine	azet
82	As(CH₃)₃	trimethyl arsine	tmas
83	Li₂O₂	dilithium dioxide	li2o2
84	C₂H₂CO	cyclopropenone	c2h2co
85	HCCCHO	2-propynal	hcccho
86	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
87	H₂CS₃	thiocarbonic acid	h2cs3
88	C₃H₄O	2-Propyn-1-ol	c107197
89	C₃H₄O	Methylketene	c6004440
90	NH₂CONH₂⁺	Urea cation	urea+
91	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
92	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
93	HCOOHH₂O	Formic acid water dimer	hcoohh2o
94	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
95	CH₃SOCH₃	Dimethyl sulfoxide	dmso
96	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
97	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
98	Na₂F₂	Sodium Fluoride Dimer	na2f2
99	BrONO	Bromine nitrite	brono
100	AlBr₃	Aluminum Bromide	albr3
101	ClO₃	Chlorine trioxide	clo3
102	BrO₃^-	Bromate anion	bro3-
103	AsBr₃	Arsenic tribromide	asbr3
104	BrF₃	Bromine trifluoride	brf3
105	CHCl₂I	dichloroiodomethane	chcl2i
106	CHBr₃	bromoform	chbr3
107	CHI₃	Iodoform	chi3
108	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
109	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
110	CH₂CFCH₃	2-fluoropropene	2fpro
111	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
112	C₅H₇	1,3-pentadienyl radical	pdyl
113	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
114	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
115	C₂H₃N₃	1H-1,2,4-Triazole	c288880
116	C₄H₅N	2H-pyrrole	pyrrole2
117	C₄H₅N	3H-pyrrole	pyrrole3
118	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
119	C₃H₆N₂	3-Aminopropionitrile	c151188
120	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
121	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
122	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
123	C₄H₄O⁺	Furan cation	furan+
124	C₄H₈O	Furan, tetrahydro-	thf
125	C₄H₁₀O⁺	1-Butanol cation	butanol1+
126	CCl₄⁺	Carbon tetrachloride cation	ccl4+
127	CF₃I	trifluoroiodomethane	cf3i
128	CBr₃I	tribromoiododmethane	cbr3i
129	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
130	CHClCCHCl	1,3-dichloroallene	chclcchcl
131	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
132	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
133	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
134	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
135	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
136	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
137	C₄H₉F	1-fluorobutane	butaf1
138	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
139	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
140	C₆H₆⁺	Benzene cation	c6h6+
141	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
142	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
143	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
144	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
145	C₆H₁₂	3-methylenepentane	c760214
146	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
147	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
148	C₅H₅N	E-2,4-pentadienenitrile	bdcn
149	C₆H₆	Fulvene	fulvene
150	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
151	Li₂CO₃	Lithium Carbonate	li2co3
152	C₄H₄O₂	2(5H)-Furanone	furanone
153	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
154	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
155	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
156	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
157	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
158	CH₃CH(NH₂)COOH	Alanine	alanine
159	CH₃NHCH₂COOH	Sarcosine	sarcosine
160	NH₂CH₂CH₂COOH	β–alanine	betaalanine
161	C₅H₁₀O	2-Pentanone	mpk
162	C₅H₁₂O	3-Pentanol	pentan3ol
163	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
164	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
165	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
166	C₂FCl₃	fluorotrichloroethene	c2fcl3
167	SbCl₅	Antimony pentachloride	sbcl5
168	BrF₅	bromine pentafluoride	brf5
169	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
170	C₇H₈	cycloheptatriene	cht
171	C₇H₈	Quadricyclane	qucy
172	C₇H₁₆	heptane	heptane
173	C₆H₇N	2-Methylpyridine	mp
174	N₂O₅	Dinitrogen pentoxide	n2o5
175	C₅H₅NO	2(1H)-Pyridinone	c72762006
176	C₅H₅NO	2(3H)-Pyridinone	c9000048
177	C₅H₅NO	2(5H)-Pyridinone	c9000037
178	C₅H₅NO	2-Pyridinol	c109104
179	C₅H₅NO	3(2H)-Pyridinone	c9000004
180	C₅H₅NO	3(4H)-Pyridinone	c9000026
181	C₅H₅NO	3(6H)-Pyridinone	c9000015
182	C₅H₅NO	3-Pyridinol	c109002
183	C₅H₅NO	4(1H)-Pryidinone	c9000060
184	C₅H₅NO	4(3H)-Pryidinone	c9000059
185	C₅H₅NO	4-Pyridinol	c626642
186	C₆H₆O	2,4-Cyclohexadienone	c24599573
187	C₆H₅SH	Benzenethiol	phsh
188	C₄H₈O₂S	Sulfolane	sulfolane
189	CH(C₂H₃)₃	trivinyl methane	tvm
190	C₆H₁₀O	cyclohexanone	chexo
191	C₆H₁₂O	hexanal	c6h12o
192	CF₃COCl	trifluoroacetyl chloride	cf3cocl
193	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
194	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
195	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
196	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
197	C₆H₅F	Fluorobenzene	bzf
198	CH₃C₆H₄CH₃	meta-xylene	mxylene
199	CH₃C₆H₄CH₃	paraxylene	pxylene
200	C₄O₄^--	squarate dianion	c4o4--
201	C₄H₄N₂O₂	Uracil	uracil
202	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
203	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
204	IF₇	Iodine heptafluoride	if7
205	C₆H₄F₂	metadifluorobenzene	mdfb
206	Fe(CO)₅	Iron pentacarbonyl	ipc
207	Fe(C₅H₅)₂	ferrocene	fecp2
208	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
209	C₁₂H₈	Acenaphthylene	acenaph
210	C₁₄H₁₀	Phenanthrene	phenanthrene
211	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

CuH

Copper monohydride

cuh

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

AlH

aluminum monohydride

alh

AlH₂

aluminum dihydride

alh2

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Chromium atom

Manganese atom

Iodine atom

iodine

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Ne^-

Neon atom anion

ne-

Ar^-

Argon atom anion

ar-

Iron atom

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

Mg₂^-

magnesium diatomic anion

mg2-

Al₂

Aluminum diatomic

al2

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

NaO⁺

sodium oxide cation

nao+

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgS

magnesium sulfide

mgs

carbon monosulfide

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

KBr

Potassium Bromide

kbr

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

BCl

boron monochloride

bcl

CCl

carbon monochloride

ccl

phosphorus monofluoride

PCl

phosphorus chloride

pcl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

ClF^-

clorine monofluoride anion

clf-

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

FHF

Hydrogen difluoride

fhf

CH₃I

methyl iodide

ch3i

Zn(CH₃)₂

dimethyl zinc

dmz

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

BO₂

Boron dioxide

bo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

CH₃OO⁺

methylperoxy cation

ch3oo+

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

ZnCl₂

Zinc dichloride

zncl2

CH₂CHF⁺

fluoroethene cation

ch2chf+

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₃H₇N

Azetidine

azet

As(CH₃)₃

trimethyl arsine

tmas

Li₂O₂

dilithium dioxide

li2o2

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃SOCH₃

Dimethyl sulfoxide

dmso

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

Na₂F₂

Sodium Fluoride Dimer

na2f2

BrONO

Bromine nitrite

brono

100

AlBr₃

Aluminum Bromide

albr3

101

ClO₃

Chlorine trioxide

clo3

102

BrO₃^-

Bromate anion

bro3-

103

AsBr₃

Arsenic tribromide

asbr3

104

BrF₃

Bromine trifluoride

brf3

105

CHCl₂I

dichloroiodomethane

chcl2i

106

CHBr₃

bromoform

chbr3

107

CHI₃

Iodoform

chi3

108

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

109

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

110

CH₂CFCH₃

2-fluoropropene

2fpro

111

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

112

C₅H₇

1,3-pentadienyl radical

pdyl

113

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

114

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

115

C₂H₃N₃

1H-1,2,4-Triazole

c288880

116

C₄H₅N

2H-pyrrole

pyrrole2

117

C₄H₅N

3H-pyrrole

pyrrole3

118

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

119

C₃H₆N₂

3-Aminopropionitrile

c151188

120

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

121

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

122

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

123

C₄H₄O⁺

Furan cation

furan+

124

C₄H₈O

Furan, tetrahydro-

thf

125

C₄H₁₀O⁺

1-Butanol cation

butanol1+

126

CCl₄⁺

Carbon tetrachloride cation

ccl4+

127

CF₃I

trifluoroiodomethane

cf3i

128

CBr₃I

tribromoiododmethane

cbr3i

129

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

130

CHClCCHCl

1,3-dichloroallene

chclcchcl

131

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

132

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

133

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

134

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

135

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

136

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

137

C₄H₉F

1-fluorobutane

butaf1

138

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

139

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

140

C₆H₆⁺

Benzene cation

c6h6+

141

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

142

C₆H₈

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

c30830207

143

C₆H₁₂

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

dmcb12t

144

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

145

C₆H₁₂

3-methylenepentane

c760214

146

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

147

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

148

C₅H₅N

E-2,4-pentadienenitrile

bdcn

149

C₆H₆

Fulvene

fulvene

150

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

151

Li₂CO₃

Lithium Carbonate

li2co3

152

C₄H₄O₂

2(5H)-Furanone

furanone

153

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

154

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

155

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

156

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

157

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

158

CH₃CH(NH₂)COOH

Alanine

alanine

159

CH₃NHCH₂COOH

Sarcosine

sarcosine

160

NH₂CH₂CH₂COOH

β–alanine

betaalanine

161

C₅H₁₀O

2-Pentanone

mpk

162

C₅H₁₂O

3-Pentanol

pentan3ol

163

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

164

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

165

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

166

C₂FCl₃

fluorotrichloroethene

c2fcl3

167

SbCl₅

Antimony pentachloride

sbcl5

168

BrF₅

bromine pentafluoride

brf5

169

C₄H₈Cl₂

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

c2211678

170

C₇H₈

cycloheptatriene

cht

171

C₇H₈

Quadricyclane

qucy

172

C₇H₁₆

heptane

173

C₆H₇N

2-Methylpyridine

174

N₂O₅

Dinitrogen pentoxide

n2o5

175

C₅H₅NO

2(1H)-Pyridinone

c72762006

176

C₅H₅NO

2(3H)-Pyridinone

c9000048

177

C₅H₅NO

2(5H)-Pyridinone

c9000037

178

C₅H₅NO

2-Pyridinol

c109104

179

C₅H₅NO

3(2H)-Pyridinone

c9000004

180

C₅H₅NO

3(4H)-Pyridinone

c9000026

181

C₅H₅NO

3(6H)-Pyridinone

c9000015

182

C₅H₅NO

3-Pyridinol

c109002

183

C₅H₅NO

4(1H)-Pryidinone

c9000060

184

C₅H₅NO

4(3H)-Pryidinone

c9000059

185

C₅H₅NO

4-Pyridinol

c626642

186

C₆H₆O

2,4-Cyclohexadienone

c24599573

187

C₆H₅SH

Benzenethiol

phsh

188

C₄H₈O₂S

Sulfolane

sulfolane

189

CH(C₂H₃)₃

trivinyl methane

tvm

190

C₆H₁₀O

cyclohexanone

chexo

191

C₆H₁₂O

hexanal

c6h12o

192

CF₃COCl

trifluoroacetyl chloride

cf3cocl

193

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

194

CF₃CHCl₂

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

cf3chcl2

195

CHCl₂CClF₂

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

chcl2cclf2

196

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

197

C₆H₅F

Fluorobenzene

bzf

198

CH₃C₆H₄CH₃

meta-xylene

mxylene

199

CH₃C₆H₄CH₃

paraxylene

pxylene

200

C₄O₄^--

squarate dianion

c4o4--

201

C₄H₄N₂O₂

Uracil

uracil

202

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

203

CF₃CCl₃

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

cf3ccl3

204

IF₇

Iodine heptafluoride

if7

205

C₆H₄F₂

metadifluorobenzene

mdfb

206

Fe(CO)₅

Iron pentacarbonyl

ipc

207

Fe(C₅H₅)₂

ferrocene

fecp2

208

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

209

C₁₂H₈

Acenaphthylene

acenaph

210

C₁₄H₁₀

Phenanthrene

phenanthrene

211

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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