CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3PW91 /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	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Ca	Calcium atom	¹S	K_h
43	Ca^-	Calcium atom anion	²D	K_h
44	Ca⁺	Calcium atom cation	²S	K_h
45	Zn	Zinc atom	¹S	K_h
46	BeH	beryllium monohydride	²Σ	C_∞v
47	BeH^-	berylium monohydride anion	¹Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH	Zinc monohydride	²Σ	C_∞v
56	ZnH⁺	Zinc, protonated
57	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
58	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
59	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
60	BeH₂⁺	Beryllium dihydride cation
61	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
62	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
63	ZnH₂	Zinc hydride	¹A₁	C_2v
64	B	Boron atom	²P	K_h
65	B	Boron atom	⁴P	K_h
66	B^-	Boron atom anion	³P	K_h
67	B⁺	Boron atom cation	¹S	K_h
68	Al	Aluminum atom	²P	K_h
69	Al^-	Aluminum atom anion	³P	K_h
70	Al⁺	Aluminum atom cation	¹S	K_h
71	Sc	Scandium atom	²D	K_h
72	Sc⁺	Scandium cation	³D	K_h
73	Ga	Gallium atom	²P
74	Ga^-	Gallium atom anion	³P	O_h
75	Ga⁺	Gallium atom cation	¹S
76	BH	Boron monohydride	¹Σ	C_∞v
77	BH	Boron monohydride	³Π	C_∞v
78	BH^-	boron monohydride anion	²Π	C_∞v
79	BH^-	boron monohydride anion	⁴Σ	C_∞v
80	BH⁺	boron monohydride cation	²Σ	C_∞v
81	AlH^-	aluminum monohydride anion	²Π	C_∞v
82	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
83	ScH	Scandium monohydride	¹Σ	C_∞v
84	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
85	GaH	Gallium monohydride	¹Σ	C_∞v
86	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
87	BH₂	boron dihydride	²A₁	C_2v
88	BH₂^-	boron dihydride anion	³B₁	C_2v
89	BH₂^-	boron dihydride anion	¹A₁	C_2v
90	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
91	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
92	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
93	BH₃	boron trihydride	¹A₁^'	D_3h
94	BH₃^-	boron trihydride anion	²A₂^"	D_3h
95	BH₃⁺	boron trihydride cation	²E^'	D_3h
96	BH₃⁺	boron trihydride cation	²B₂	C_2v
97	BH₃⁺	boron trihydride cation		C_2v
98	AlH₃	aluminum trihydride	¹A₁^'	D_3h
99	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
100	AlH₃^-	aluminum trihydride anion		C_3v
101	AlH₃⁺	aluminum trihydride cation	²E	D_3h
102	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
103	ScH₃	Scandium trihydride	¹A₁^'	D_3h
104	ScH₃	Scandium trihydride	¹A₁	C_3v
105	GaH₃	Gallium trihydride	¹A₁^'	D_3h
106	BH₄	borohydride	²B₂	C_2v
107	BH₄	borohydride	²B₂	D_2d
108	BH₄^-	borohydride anion	¹A₁	T_d
109	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
110	C	Carbon atom	³P₀	K_h
111	C	Carbon atom	³P₁	K_h
112	C^-	Carbon atom anion	⁴S	K_h
113	C^-	Carbon atom anion	²D	K_h
114	C⁺	Carbon atom cation	²P	K_h
115	Si	Silicon atom	³P	K_h
116	Si	Silicon atom	¹S	K_h
117	Si^-	Silicon atom anion	⁴S	K_h
118	Si⁺	Silicon atom cation	²P	K_h
119	Ti	Titanium atom	³F	K_h
120	Ge	Germanium atom	³P	K_h
121	Ge^-	Germanium anion	⁴S	K_h
122	Ge⁺	Germanium cation	²P	K_h
123	Sn	Tin atom
124	Sn⁺	Tin cation
125	CH	Methylidyne	²Π_1/2	C_∞v
126	CH	Methylidyne	⁴Σ^-	C_∞v
127	CH^-	methylidyne anion	³Σ	C_∞v
128	CH⁺	Methylidyne cation	¹Σ	C_∞v
129	SiH	Silylidyne	²Π	C_∞v
130	SiH^-	silicon monohydride anion	³Σ	C_∞v
131	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
132	GeH	germylidene	²Π	C_∞v
133	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
134	CH₂	Methylene	³B₁	C_2v
135	CH₂	Methylene	³Σ_G	D_∞h
136	CH₂	Methylene	¹A₁	C_2v
137	CH₂^-	methylene anion	²B₁	C_2v
138	CH₂⁺	methylene cation	²A₁	C_2v
139	CH₂⁺	methylene cation	²Π	D_∞h
140	SiH₂	silicon dihydride	¹A₁	C_2v
141	SiH₂	silicon dihydride	³B₁	C_2v
142	SiH₂^-	silicon dihydride anion	²B₁	C_2v
143	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
144	GeH₂	germylene	¹A₁	C_2v
145	GeH₂^-	germylene anion	²B₁	C_2v
146	CH₃	Methyl radical	²A₁	D_3h
147	CH₃^-	methyl anion	¹A₁	C_3v
148	CH₃⁺	methyl cation	¹A₁^'	D_3h
149	SiH₃	Silyl radical	²A₁	C_3v
150	SiH₃^-	Silyl anion	¹A₁	C_3v
151	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
152	GeH₃	Germyl radical	²A₁	C_3v
153	GeH₃⁺	germyl cation	¹A₁^'	D_3h
154	CD₄	methane-d4	¹A₁	T_d
155	CH₂D₂	methane-d2	¹A₁	C_2v
156	CH₃D	methane-d	¹A₁	C_3v
157	CH₄	Methane	¹A₁	T_d
158	CH₄^-	Methane anion	²A₁	T_d
159	CH₄^-	Methane anion	²A₁	C_3v
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	GeH₄	Germane	¹A₁	T_d
167	SnH₄	Stannane
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	Sb	Antimony atom
181	NH	Imidogen	³Σ^-	C_∞v
182	NH	Imidogen	¹Σ⁺	C_∞v
183	NH^-	Imidogen anion	²Π	C_∞v
184	NH⁺	imidogen cation	²Π	C_∞v
185	PH	phosphorus monohydride	³Σ^-	C_∞v
186	PH	phosphorus monohydride	¹Δ	C_∞v
187	PH^-	phosphorus monohydride anion	²Π	C_∞v
188	PH⁺	phosphorus monohydride cation	²Π	C_∞v
189	AsH	Arsenic monohydride	³Σ	C_∞v
190	AsH	Arsenic monohydride	¹Σ	C_∞v
191	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
192	SbH	Antimony monohydride
193	ND₂	Amidogen-d2	²B₁	C_2v
194	NH₂	Amino radical	²B₁	C_2v
195	NH₂^-	amino anion	¹A₁	C_2v
196	NH₂⁺	Amino cation	³B₁	C_2v
197	NH₂⁺	Amino cation	¹A₁	C_2v
198	PH₂	Phosphino radical	²B₁	C_2v
199	PH₂^-	Phosphino anion	¹A₁	C_2v
200	PH₂⁺	Phosphino cation	¹A₁	C_2v
201	AsH₂	Arsenic dihydride	²A₁	C_2v
202	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
203	ND₃	Ammonia-d3	¹A₁	C_3v
204	NH₃	Ammonia	¹A₁	C_3v
205	NH₃^-	Ammonia anion	²A₁	C_3v
206	NH₃⁺	ammonia cation	²A₂^"	D_3h
207	PH₃	Phosphine	¹A₁	C_3v
208	PH₃⁺	Phosphine cation	²A₁	C_3v
209	AsH₃	Arsine	¹A₁	C_3v
210	AsH₃⁺	Arsine cation	²A₁	C_3v
211	SbH₃	Stibine
212	AsH₄⁺	Arsonium
213	NH₄	Ammonium radical
214	NH₄⁺	ammonium cation	¹A₁	T_d
215	PH₄	Phosphoranyl radical
216	PH₄⁺	phosphonium cation
217	O	Oxygen atom	³S	K_h
218	O^-	Oxygen atom anion	²P	K_h
219	O⁺	Oxygen atom cation	⁴S	K_h
220	S	Sulfur atom	³P	K_h
221	S	Sulfur atom
222	S^-	Sulfur atom anion	²P	K_h
223	S⁺	Sulfur atom cation	⁴S	K_h
224	Se	Selenium atom	³P	K_h
225	Se^-	Selenium atom anion	²P	K_h
226	Se⁺	Selenium atom cation	⁴S	K_h
227	Te	Tellurium atom
228	Te⁺	Tellurium atom cation
229	DO	Hydroxyl-d	²Π	C_∞v
230	OH	Hydroxyl radical	²Π	C_∞v
231	OH^-	hydroxide anion	¹Σ	C_∞v
232	OH⁺	hydoxyl cation	³Σ	C_∞v
233	OH⁺	hydoxyl cation	¹Σ	C_∞v
234	DS	Mercapto-d	²Π	C_∞v
235	HS	Mercapto radical	²Π	C_∞v
236	HS^-	mercapto anion	¹Σ	C_∞v
237	HS⁺	sulfur monohydride cation	³Σ	C_∞v
238	CrH	Chromium hydride	⁶Σ	C_∞v
239	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
240	HSe	Selenium monohydride	²Π	C_∞v
241	HSe^-	selenium monohydride anion	¹Σ	C_∞v
242	HSe⁺	selenium monohydride cation	³Σ	C_∞v
243	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
244	TeH	Telluryl radical
245	D₂O	Deuterium oxide	¹A₁	C_2v
246	H₂O	Water	¹A₁	C_2v
247	H₂O^-	water anion	²A₁	C_2v
248	H₂O^-	water anion	²A^'	C_s
249	H₂O⁺	water cation	²B₁	C_2v
250	HDO	Water-d1	¹A₁	C_2v
251	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
252	H₂S	Hydrogen sulfide	¹A₁	C_2v
253	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
254	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
255	H₂Se	Hydrogen selenide	¹A₁	C_2v
256	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
257	H₂Te	Hydrogen Telluride
258	H₃O⁺	hydronium cation	¹A₁	C_3v
259	H₃S⁺	Sulfonium cation	¹A₁	C_3v
260	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
261	F	Fluorine atom	²P	K_h
262	F^-	Fluorine atom anion	¹S	K_h
263	F⁺	Fluorine atom cation	³S	K_h
264	F⁺	Fluorine atom cation	¹D	K_h
265	Cl	Chlorine atom	²P	K_h
266	Cl^-	Chlorine atom anion	¹S	K_h
267	Cl⁺	Chlorine atom cation	³P	K_h
268	Cl⁺	Chlorine atom cation	¹D	K_h
269	Br^-	Bromine atom anion	¹S	K_h
270	Br⁺	Bromine atom cation	³P	K_h
271	I^-	Iodine atom anion	¹S	K_h
272	I⁺	Iodine atom cation	³P	K_h
273	DF	Hydrofluoric acid-d	¹Σ	C_∞v
274	HF	Hydrogen fluoride	¹Σ	C_∞v
275	HF^-	hydrogen fluoride anion	²Σ	C_∞v
276	HF⁺	hydrogen fluoride cation	²Π	C_∞v
277	DCl	Hydrochloric acid-d	¹Σ	C_∞v
278	HCl	Hydrogen chloride	¹Σ	C_∞v
279	HCl^-	hydrogen chloride anion	²Σ	C_∞v
280	HCl⁺	hydrogen chloride cation	²Π	C_∞v
281	HBr	hydrogen bromide	¹Σ	C_∞v
282	HBr^-	hydrogen bromide anion	²Σ	C_∞v
283	HBr⁺	hydrogen bromide cation	²Π	C_∞v
284	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
285	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
286	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
287	Ne	Neon atom	¹S	K_h
288	Ne⁺	Neon atom cation	²P	K_h
289	Ar	Argon atom	¹S	K_h
290	Ar⁺	Argon atom cation	²P	K_h
291	Kr	Krypton atom	¹S	K_h
292	Kr⁺	Krypton cation	²P	K_h
293	Xe	Xenon atom	¹S	K_h
294	HeLi⁺	Helium Lithium cation
295	NeH	neon hydrogen	²Σ	C_∞v
296	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
297	ArH⁺	Argon hydride cation	¹Σ	C_∞v
298	KrH⁺	Protonated Krypton	¹Σ	C_∞v
299	XeH⁺	Xenon, protonated	¹Σ	C_∞v
300	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
301	Li₂	Lithium diatomic	¹Σ_g	D_∞v
302	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
303	NaLi	lithium sodium	¹Σ	C_∞v
304	NaLi^-	lithium sodium anion	²Σ	C_∞v
305	NaLi⁺	lithium sodium cation	²Σ	C_∞v
306	LiK	Lithium Potassium	¹Σ	C_∞v
307	Na₂	Sodium diatomic	¹Σ_g	D_∞h
308	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
309	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
310	NaK	Sodium Potassium	¹Σ	C_∞v
311	NaK⁺	Sodium Potassium diatomic cation		1
312	K₂	Potassium diatomic	¹Σ_g	D_∞h
313	LiBe	Lithium Beryllium	²Σ	C_∞v
314	LiMg	Lithium magnesium	²Σ	C_∞v
315	NaBe	Sodium Beryllium	²Σ	C_∞v
316	NaMg	Sodium Magnesium	²Σ	C_∞v
317	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
318	Be₂	Beryllium diatomic	³Π_g	D_∞h
319	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
320	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
321	BeMg	Beryllium Magnesium	¹Σ	C_∞v
322	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
323	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
324	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
325	LiB	Lithium boride	³Π	C_∞v
326	LiAl	Lithium Aluminum
327	NaAl	Sodium aluminum	¹Σ	C_∞v
328	BeB	Beryllium monoboride	²Π	C_∞v
329	B₂	Boron diatomic	³Σ_g	D_∞h
330	B₂	Boron diatomic	¹Σ_g	D_∞h
331	B₂	Boron diatomic	⁵Σ_u	D_∞h
332	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
333	B₂⁺	Boron diatomic cation	²Π	D_∞h
334	BAl	Boron Aluminum	³Σ	C_∞v
335	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
336	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
337	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
338	BGa	Boron Gallium	³Σ	C_∞v
339	AlGa	Aluminum Gallium	³Σ	C_∞v
340	AlGa	Aluminum Gallium	¹Σ	C_∞v
341	Ga₂	Gallium diatomic	³P_iu
342	HBBH	Diborane(2)	³Σ_G	D_∞h
343	LiBH₄	Lithium borohydride	¹A₁	C_3v
344	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
345	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
346	B₂H₆	Diborane	¹A_g	D_2h
347	B₂H₆⁺	Diborane cation
348	Al₂H₆	dialane	¹A_G	D_2h
349	Ga₂H₆	digallane	¹A_G	D_2h
350	LiC	Lithium Carbide	⁴Σ	C_∞v
351	BeC	Beryllium Carbide	³Σ^-	C_∞v
352	BeC	Beryllium Carbide
353	CaC	Calcium monocarbide
354	BC	boron monocarbide	⁴Σ^-	C_∞v
355	BC	boron monocarbide	²Π	C_∞v
356	BC^-	boron monocarbide anion	³Π_u	C_∞v
357	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
358	BC⁺	boron monocarbide cation	³Σ	C_∞v
359	BC⁺	boron monocarbide cation	¹Σ	C_∞v
360	AlC	Aluminum carbide	⁴Σ	C_∞v
361	BSi	Boron silicide	⁴Σ	C_∞v
362	BSi	Boron silicide	²Σ	C_∞v
363	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
364	C₂	Carbon diatomic	³Π_u	D_∞h
365	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
366	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
367	C₂⁺	carbon diatomic cation	²Π	D_∞h
368	SiC	silicon monocarbide	³Σ	C_∞v
369	SiC	silicon monocarbide	¹Σ	C_∞v
370	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
371	SiC⁺	silicon monocarbide cation	²Π	C_∞v
372	Si₂	Silicon diatomic	³Σ_g	D_∞h
373	Si₂	Silicon diatomic	¹Σ_g	D_∞h
374	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
375	Si₂⁺	silcon diatomic cation	²Π	D_∞h
376	GeC	Germanium monocarbide	¹Σ	C_∞v
377	GeC	Germanium monocarbide
378	SiGe	Silicon Germanium
379	Ge₂	Germanium diatomic	³Σ_g	D_∞h
380	C₂H	Ethynyl radical	²Σ	C_∞v
381	C₂H^-	Ethynyl anion	¹Σ	C_∞v
382	C₂H⁺	Ethynyl cation	³Π	C_∞v
383	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
384	ZnCH₂	Zinc methylene	³B₁	C_2v
385	ZnCH₂	Zinc methylene	¹A₁	C_2v
386	ZnCH₂	Zinc methylene	¹A^'	C_s
387	C₂H₂	Acetylene	¹Σ_g	D_∞h
388	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
389	C₂H₂⁺	acetylene cation
390	CCH₂	vinylidene	¹A₁	C_2v
391	CCH₂	vinylidene	³B₂	C_2v
392	H₂CC^-	vinylidene anion
393	HCCH^-	acetylene anion
394	HCCH^-	acetylene anion
395	Si₂H₂	disilyne
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	Si₂H₂	disilyne
399	CH₃Li	methyl lithium	¹A₁	C_3v
400	CH₂BH	methyleneborane	¹A₁	C_2v
401	C₂H₃	vinyl	²A^'	C_s
402	C₂H₃^-	vinyl anion	¹A^'	C_s
403	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
404	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
405	C₂H₄	Ethylene	¹A_g	D_2h
406	C₂H₄^-	Ethylene anion	²B_2g	D_2h
407	C₂H₄^-	Ethylene anion	²A_g	C_2h
408	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
409	C₂H₄⁺	Ethylene cation	²B₃	D₂
410	CH₃CH	methylmethylene	³A^"	C_s
411	CH₂SiH₂	silaethylene	¹A₁	C_2v
412	Si₂H₄	Disilene
413	Si₂H₄	Disilene
414	Si₂H₄	Disilene
415	CH₃BH₂	methylborane	¹A^'	C_s
416	C₂H₅	Ethyl radical	²A^'	C_s
417	C₂H₅^-	Ethyl anion	¹A^'	C_s
418	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
419	C₂H₅⁺	Ethyl cation	¹A^'	C_s
420	C₂H₆	Ethane	¹A_1g	D_3d
421	C₂H₆	Ethane	¹A₁^'	D_3h
422	C₂H₆⁺	ethane cation	²B_g	C_2h
423	C₂H₆⁺	ethane cation	²A_g	C_i
424	CH₃SiH₃	methyl silane	¹A₁	C₃
425	Si₂H₆	disilane	¹E_u	D_3d
426	GeH₃CH₃	methyl germane	¹A₁	C_3v
427	C₂H₇⁺	Ethane, protonated	¹A	C₂
428	LiN	Lithium Nitride	³Σ	C_∞v
429	LiN	Lithium Nitride	¹Σ	C_∞v
430	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
431	LiP	Lithium monophosphide
432	LiP	Lithium monophosphide
433	BeN	Beryllium mononitride	⁴Σ	C_∞v
434	BeN	Beryllium mononitride	²Π	C_∞v
435	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
436	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
437	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
438	MgN	Magnesium Nitride
439	MgN	Magnesium Nitride
440	BN^-	boron nitride anion	²Σ	C_∞v
441	AlN^-	aluminum mononitride anion	²Σ	C_∞v
442	AlN⁺	aluminum mononitride cation	²Π	C_∞v
443	BP	Boron monophosphide	³Π	C_∞v
444	BP	Boron monophosphide	¹Σ	C_∞v
445	AlP	Aluminum monophosphide	³Σ	C_∞v
446	AlP	Aluminum monophosphide	³Π	C_∞v
447	AlP	Aluminum monophosphide	¹Σ	C_∞v
448	GaN	Gallium mononitride	³Π	C_∞v
449	GaN	Gallium mononitride	¹Σ	C_∞v
450	GaP	Gallium monophosphide	³Σ	C_∞v
451	GaP	Gallium monophosphide	¹Σ	C_∞v
452	GaAs	Gallium arsenide	³Π
453	GaAs	Gallium arsenide	¹Σ
454	BN	boron nitride	³Π	C_∞v
455	BN	boron nitride	¹Σ	C_∞v
456	BN⁺	boron nitride cation	²Π	C_∞v
457	AlN	Aluminum nitride	³Π_i	C_∞v
458	AlN	Aluminum nitride	¹Σ	C_∞v
459	CN	Cyano radical	²Σ	C_∞v
460	CN^-	cyanide anion	¹Σ	C_∞v
461	CN⁺	Cyano cation	¹Σ	C_∞v
462	CP	Carbon monophosphide	²Σ	C_∞v
463	CP^-	carbon monophosphide anion	¹Σ	C_∞v
464	CP⁺	carbon monophosphide cation	³Σ	C_∞v
465	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
466	SiN^-	silicon mononitride anion	¹Σ	C_∞v
467	SiN⁺	silicon mononitride cation	³Π	C_∞v
468	SiP	Silicon monophosphide	²Π	C_∞v
469	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
470	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
471	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
472	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
473	N₂	Nitrogen diatomic
474	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
475	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
476	PN	Phosphorus mononitride	¹Σ	C_∞v
477	PN^-	phosphorus nitride anion	²Π	C_∞v
478	PN⁺	phosphorus nitride cation	²Π	C_∞v
479	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
480	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
481	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
482	AsN	Arsenic mononitride	¹Σ	C_∞v
483	AsP	Arsenic monophosphide	¹Σ	C_∞v
484	As₂	Arsenic diatomic	¹Σ_g	D_∞h
485	HNB	hydrogen nitrogen boron	²Σ	C_∞v
486	HNC	hydrogen isocyanide	¹Σ	C_∞v
487	HCN	Hydrogen cyanide	¹Σ	C_∞v
488	HCN^-	Hydrogen cyanide anion	²A^'	C_s
489	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
490	HNC⁺	hydrogen isocyanide cation
491	HCP⁺	Phosphaethyne cation
492	NNH	Dinitrogen monohydride	²A^'	C_s
493	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
494	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
495	LiNH₂	lithium amide
496	HBNH	Boranimine	¹Σ	C_∞v
497	CNH₂	Aminomethylidyne radical	²B₂	C_2v
498	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
499	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
500	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v

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

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

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

100

AlH₃^-

aluminum trihydride anion

C_3v

101

AlH₃⁺

aluminum trihydride cation

²E

D_3h

102

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

103

ScH₃

Scandium trihydride

¹A₁^'

D_3h

104

ScH₃

Scandium trihydride

¹A₁

C_3v

105

GaH₃

Gallium trihydride

¹A₁^'

D_3h

106

BH₄

borohydride

²B₂

C_2v

107

BH₄

borohydride

²B₂

D_2d

108

BH₄^-

borohydride anion

¹A₁

T_d

109

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

110

Carbon atom

³P₀

K_h

111

Carbon atom

³P₁

K_h

112

C^-

Carbon atom anion

⁴S

K_h

113

C^-

Carbon atom anion

²D

K_h

114

C⁺

Carbon atom cation

²P

K_h

115

Silicon atom

³P

K_h

116

Silicon atom

¹S

K_h

117

Si^-

Silicon atom anion

⁴S

K_h

118

Si⁺

Silicon atom cation

²P

K_h

119

Titanium atom

³F

K_h

120

Germanium atom

³P

K_h

121

Ge^-

Germanium anion

⁴S

K_h

122

Ge⁺

Germanium cation

²P

K_h

123

Tin atom

124

Sn⁺

Tin cation

125

Methylidyne

²Π_1/2

C_∞v

126

Methylidyne

⁴Σ^-

C_∞v

127

CH^-

methylidyne anion

³Σ

C_∞v

128

CH⁺

Methylidyne cation

¹Σ

C_∞v

129

SiH

Silylidyne

²Π

C_∞v

130

SiH^-

silicon monohydride anion

³Σ

C_∞v

131

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

132

GeH

germylidene

²Π

C_∞v

133

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

134

CH₂

Methylene

³B₁

C_2v

135

CH₂

Methylene

³Σ_G

D_∞h

136

CH₂

Methylene

¹A₁

C_2v

137

CH₂^-

methylene anion

²B₁

C_2v

138

CH₂⁺

methylene cation

²A₁

C_2v

139

CH₂⁺

methylene cation

²Π

D_∞h

140

SiH₂

silicon dihydride

¹A₁

C_2v

141

SiH₂

silicon dihydride

³B₁

C_2v

142

SiH₂^-

silicon dihydride anion

²B₁

C_2v

143

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

144

GeH₂

germylene

¹A₁

C_2v

145

GeH₂^-

germylene anion

²B₁

C_2v

146

CH₃

Methyl radical

²A₁

D_3h

147

CH₃^-

methyl anion

¹A₁

C_3v

148

CH₃⁺

methyl cation

¹A₁^'

D_3h

149

SiH₃

Silyl radical

²A₁

C_3v

150

SiH₃^-

Silyl anion

¹A₁

C_3v

151

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

152

GeH₃

Germyl radical

²A₁

C_3v

153

GeH₃⁺

germyl cation

¹A₁^'

D_3h

154

CD₄

methane-d4

¹A₁

T_d

155

CH₂D₂

methane-d2

¹A₁

C_2v

156

CH₃D

methane-d

¹A₁

C_3v

157

CH₄

Methane

¹A₁

T_d

158

CH₄^-

Methane anion

²A₁

T_d

159

CH₄^-

Methane anion

²A₁

C_3v

160

CH₄⁺

Methane cation

²B₁

C_2v

161

CH₄⁺

Methane cation

²T₂

T_d

162

CH₄⁺

Methane cation

²B₂

D_2d

163

CHD₃

methane-d3

¹A₁

C_3v

164

SiH₂D₂

silane-d2

165

SiH₄

Silane

¹A₁

T_d

166

GeH₄

Germane

¹A₁

T_d

167

SnH₄

Stannane

168

SiH₅⁺

Silane, protonated

169

Nitrogen atom

⁴S

K_h

170

N^-

Nitrogen atom anion

³S

K_h

171

N⁺

Nitrogen atom cation

³P

K_h

172

Phosphorus atom

⁴S

K_h

173

P^-

Phosphorus atom anion

³P

K_h

174

P⁺

Phosphorus atom cation

³P

K_h

175

Vanadium atom

⁴F

K_h

176

V⁺

Vanadium atom cation

⁵D

K_h

177

Arsenic atomic

⁴S

K_h

178

As^-

Arsenic anion

³P

K_h

179

As⁺

Arsenic cation

³P

K_h

180

Antimony atom

181

Imidogen

³Σ^-

C_∞v

182

Imidogen

¹Σ⁺

C_∞v

183

NH^-

Imidogen anion

²Π

C_∞v

184

NH⁺

imidogen cation

²Π

C_∞v

185

phosphorus monohydride

³Σ^-

C_∞v

186

phosphorus monohydride

¹Δ

C_∞v

187

PH^-

phosphorus monohydride anion

²Π

C_∞v

188

PH⁺

phosphorus monohydride cation

²Π

C_∞v

189

AsH

Arsenic monohydride

³Σ

C_∞v

190

AsH

Arsenic monohydride

¹Σ

C_∞v

191

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

192

SbH

Antimony monohydride

193

ND₂

Amidogen-d2

²B₁

C_2v

194

NH₂

Amino radical

²B₁

C_2v

195

NH₂^-

amino anion

¹A₁

C_2v

196

NH₂⁺

Amino cation

³B₁

C_2v

197

NH₂⁺

Amino cation

¹A₁

C_2v

198

PH₂

Phosphino radical

²B₁

C_2v

199

PH₂^-

Phosphino anion

¹A₁

C_2v

200

PH₂⁺

Phosphino cation

¹A₁

C_2v

201

AsH₂

Arsenic dihydride

²A₁

C_2v

202

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

203

ND₃

Ammonia-d3

¹A₁

C_3v

204

NH₃

Ammonia

¹A₁

C_3v

205

NH₃^-

Ammonia anion

²A₁

C_3v

206

NH₃⁺

ammonia cation

²A₂^"

D_3h

207

PH₃

Phosphine

¹A₁

C_3v

208

PH₃⁺

Phosphine cation

²A₁

C_3v

209

AsH₃

Arsine

¹A₁

C_3v

210

AsH₃⁺

Arsine cation

²A₁

C_3v

211

SbH₃

Stibine

212

AsH₄⁺

Arsonium

213

NH₄

Ammonium radical

214

NH₄⁺

ammonium cation

¹A₁

T_d

215

PH₄

Phosphoranyl radical

216

PH₄⁺

phosphonium cation

217

Oxygen atom

³S

K_h

218

O^-

Oxygen atom anion

²P

K_h

219

O⁺

Oxygen atom cation

⁴S

K_h

220

Sulfur atom

³P

K_h

221

Sulfur atom

222

S^-

Sulfur atom anion

²P

K_h

223

S⁺

Sulfur atom cation

⁴S

K_h

224

Selenium atom

³P

K_h

225

Se^-

Selenium atom anion

²P

K_h

226

Se⁺

Selenium atom cation

⁴S

K_h

227

Tellurium atom

228

Te⁺

Tellurium atom cation

229

Hydroxyl-d

²Π

C_∞v

230

Hydroxyl radical

²Π

C_∞v

231

OH^-

hydroxide anion

¹Σ

C_∞v

232

OH⁺

hydoxyl cation

³Σ

C_∞v

233

OH⁺

hydoxyl cation

¹Σ

C_∞v

234

Mercapto-d

²Π

C_∞v

235

Mercapto radical

²Π

C_∞v

236

HS^-

mercapto anion

¹Σ

C_∞v

237

HS⁺

sulfur monohydride cation

³Σ

C_∞v

238

CrH

Chromium hydride

⁶Σ

C_∞v

239

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

240

HSe

Selenium monohydride

²Π

C_∞v

241

HSe^-

selenium monohydride anion

¹Σ

C_∞v

242

HSe⁺

selenium monohydride cation

³Σ

C_∞v

243

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

244

TeH

Telluryl radical

245

D₂O

Deuterium oxide

¹A₁

C_2v

246

H₂O

Water

¹A₁

C_2v

247

H₂O^-

water anion

²A₁

C_2v

248

H₂O^-

water anion

²A^'

C_s

249

H₂O⁺

water cation

²B₁

C_2v

250

HDO

Water-d1

¹A₁

C_2v

251

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

252

H₂S

Hydrogen sulfide

¹A₁

C_2v

253

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

254

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

255

H₂Se

Hydrogen selenide

¹A₁

C_2v

256

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

257

H₂Te

Hydrogen Telluride

258

H₃O⁺

hydronium cation

¹A₁

C_3v

259

H₃S⁺

Sulfonium cation

¹A₁

C_3v

260

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

261

Fluorine atom

²P

K_h

262

F^-

Fluorine atom anion

¹S

K_h

263

F⁺

Fluorine atom cation

³S

K_h

264

F⁺

Fluorine atom cation

¹D

K_h

265

Chlorine atom

²P

K_h

266

Cl^-

Chlorine atom anion

¹S

K_h

267

Cl⁺

Chlorine atom cation

³P

K_h

268

Cl⁺

Chlorine atom cation

¹D

K_h

269

Br^-

Bromine atom anion

¹S

K_h

270

Br⁺

Bromine atom cation

³P

K_h

271

I^-

Iodine atom anion

¹S

K_h

272

I⁺

Iodine atom cation

³P

K_h

273

Hydrofluoric acid-d

¹Σ

C_∞v

274

Hydrogen fluoride

¹Σ

C_∞v

275

HF^-

hydrogen fluoride anion

²Σ

C_∞v

276

HF⁺

hydrogen fluoride cation

²Π

C_∞v

277

DCl

Hydrochloric acid-d

¹Σ

C_∞v

278

HCl

Hydrogen chloride

¹Σ

C_∞v

279

HCl^-

hydrogen chloride anion

²Σ

C_∞v

280

HCl⁺

hydrogen chloride cation

²Π

C_∞v

281

HBr

hydrogen bromide

¹Σ

C_∞v

282

HBr^-

hydrogen bromide anion

²Σ

C_∞v

283

HBr⁺

hydrogen bromide cation

²Π

C_∞v

284

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

285

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

286

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

287

Neon atom

¹S

K_h

288

Ne⁺

Neon atom cation

²P

K_h

289

Argon atom

¹S

K_h

290

Ar⁺

Argon atom cation

²P

K_h

291

Krypton atom

¹S

K_h

292

Kr⁺

Krypton cation

²P

K_h

293

Xenon atom

¹S

K_h

294

HeLi⁺

Helium Lithium cation

295

NeH

neon hydrogen

²Σ

C_∞v

296

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

297

ArH⁺

Argon hydride cation

¹Σ

C_∞v

298

KrH⁺

Protonated Krypton

¹Σ

C_∞v

299

XeH⁺

Xenon, protonated

¹Σ

C_∞v

300

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

301

Li₂

Lithium diatomic

¹Σ_g

D_∞v

302

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

303

NaLi

lithium sodium

¹Σ

C_∞v

304

NaLi^-

lithium sodium anion

²Σ

C_∞v

305

NaLi⁺

lithium sodium cation

²Σ

C_∞v

306

LiK

Lithium Potassium

¹Σ

C_∞v

307

Na₂

Sodium diatomic

¹Σ_g

D_∞h

308

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

309

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

310

NaK

Sodium Potassium

¹Σ

C_∞v

311

NaK⁺

Sodium Potassium diatomic cation

312

K₂

Potassium diatomic

¹Σ_g

D_∞h

313

LiBe

Lithium Beryllium

²Σ

C_∞v

314

LiMg

Lithium magnesium

²Σ

C_∞v

315

NaBe

Sodium Beryllium

²Σ

C_∞v

316

NaMg

Sodium Magnesium

²Σ

C_∞v

317

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

318

Be₂

Beryllium diatomic

³Π_g

D_∞h

319

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

320

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

321

BeMg

Beryllium Magnesium

¹Σ

C_∞v

322

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

323

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

324

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

325

LiB

Lithium boride

³Π

C_∞v

326

LiAl

Lithium Aluminum

327

NaAl

Sodium aluminum

¹Σ

C_∞v

328

BeB

Beryllium monoboride

²Π

C_∞v

329

B₂

Boron diatomic

³Σ_g

D_∞h

330

B₂

Boron diatomic

¹Σ_g

D_∞h

331

B₂

Boron diatomic

⁵Σ_u

D_∞h

332

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

333

B₂⁺

Boron diatomic cation

²Π

D_∞h

334

BAl

Boron Aluminum

³Σ

C_∞v

335

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

336

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

337

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

338

BGa

Boron Gallium

³Σ

C_∞v

339

AlGa

Aluminum Gallium

³Σ

C_∞v

340

AlGa

Aluminum Gallium

¹Σ

C_∞v

341

Ga₂

Gallium diatomic

³P_iu

342

HBBH

Diborane(2)

³Σ_G

D_∞h

343

LiBH₄

Lithium borohydride

¹A₁

C_3v

344

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

345

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

346

B₂H₆

Diborane

¹A_g

D_2h

347

B₂H₆⁺

Diborane cation

348

Al₂H₆

dialane

¹A_G

D_2h

349

Ga₂H₆

digallane

¹A_G

D_2h

350

LiC

Lithium Carbide

⁴Σ

C_∞v

351

BeC

Beryllium Carbide

³Σ^-

C_∞v

352

BeC

Beryllium Carbide

353

CaC

Calcium monocarbide

354

boron monocarbide

⁴Σ^-

C_∞v

355

boron monocarbide

²Π

C_∞v

356

BC^-

boron monocarbide anion

³Π_u

C_∞v

357

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

358

BC⁺

boron monocarbide cation

³Σ

C_∞v

359

BC⁺

boron monocarbide cation

¹Σ

C_∞v

360

AlC

Aluminum carbide

⁴Σ

C_∞v

361

BSi

Boron silicide

⁴Σ

C_∞v

362

BSi

Boron silicide

²Σ

C_∞v

363

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

364

C₂

Carbon diatomic

³Π_u

D_∞h

365

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

366

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

367

C₂⁺

carbon diatomic cation

²Π

D_∞h

368

SiC

silicon monocarbide

³Σ

C_∞v

369

SiC

silicon monocarbide

¹Σ

C_∞v

370

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

371

SiC⁺

silicon monocarbide cation

²Π

C_∞v

372

Si₂

Silicon diatomic

³Σ_g

D_∞h

373

Si₂

Silicon diatomic

¹Σ_g

D_∞h

374

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

375

Si₂⁺

silcon diatomic cation

²Π

D_∞h

376

GeC

Germanium monocarbide

¹Σ

C_∞v

377

GeC

Germanium monocarbide

378

SiGe

Silicon Germanium

379

Ge₂

Germanium diatomic

³Σ_g

D_∞h

380

C₂H

Ethynyl radical

²Σ

C_∞v

381

C₂H^-

Ethynyl anion

¹Σ

C_∞v

382

C₂H⁺

Ethynyl cation

³Π

C_∞v

383

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

384

ZnCH₂

Zinc methylene

³B₁

C_2v

385

ZnCH₂

Zinc methylene

¹A₁

C_2v

386

ZnCH₂

Zinc methylene

¹A^'

C_s

387

C₂H₂

Acetylene

¹Σ_g

D_∞h

388

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

389

C₂H₂⁺

acetylene cation

390

CCH₂

vinylidene

¹A₁

C_2v

391

CCH₂

vinylidene

³B₂

C_2v

392

H₂CC^-

vinylidene anion

393

HCCH^-

acetylene anion

394

HCCH^-

acetylene anion

395

Si₂H₂

disilyne

396

Si₂H₂

disilyne

397

Si₂H₂

disilyne

398

Si₂H₂

disilyne

399

CH₃Li

methyl lithium

¹A₁

C_3v

400

CH₂BH

methyleneborane

¹A₁

C_2v

401

C₂H₃

vinyl

²A^'

C_s

402

C₂H₃^-

vinyl anion

¹A^'

C_s

403

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

404

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

405

C₂H₄

Ethylene

¹A_g

D_2h

406

C₂H₄^-

Ethylene anion

²B_2g

D_2h

407

C₂H₄^-

Ethylene anion

²A_g

C_2h

408

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

409

C₂H₄⁺

Ethylene cation

²B₃

D₂

410

CH₃CH

methylmethylene

³A^"

C_s

411

CH₂SiH₂

silaethylene

¹A₁

C_2v

412

Si₂H₄

Disilene

413

Si₂H₄

Disilene

414

Si₂H₄

Disilene

415

CH₃BH₂

methylborane

¹A^'

C_s

416

C₂H₅

Ethyl radical

²A^'

C_s

417

C₂H₅^-

Ethyl anion

¹A^'

C_s

418

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

419

C₂H₅⁺

Ethyl cation

¹A^'

C_s

420

C₂H₆

Ethane

¹A_1g

D_3d

421

C₂H₆

Ethane

¹A₁^'

D_3h

422

C₂H₆⁺

ethane cation

²B_g

C_2h

423

C₂H₆⁺

ethane cation

²A_g

C_i

424

CH₃SiH₃

methyl silane

¹A₁

C₃

425

Si₂H₆

disilane

¹E_u

D_3d

426

GeH₃CH₃

methyl germane

¹A₁

C_3v

427

C₂H₇⁺

Ethane, protonated

¹A

C₂

428

LiN

Lithium Nitride

³Σ

C_∞v

429

LiN

Lithium Nitride

¹Σ

C_∞v

430

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

431

LiP

Lithium monophosphide

432

LiP

Lithium monophosphide

433

BeN

Beryllium mononitride

⁴Σ

C_∞v

434

BeN

Beryllium mononitride

²Π

C_∞v

435

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

436

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

437

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

438

MgN

Magnesium Nitride

439

MgN

Magnesium Nitride

440

BN^-

boron nitride anion

²Σ

C_∞v

441

AlN^-

aluminum mononitride anion

²Σ

C_∞v

442

AlN⁺

aluminum mononitride cation

²Π

C_∞v

443

Boron monophosphide

³Π

C_∞v

444

Boron monophosphide

¹Σ

C_∞v

445

AlP

Aluminum monophosphide

³Σ

C_∞v

446

AlP

Aluminum monophosphide

³Π

C_∞v

447

AlP

Aluminum monophosphide

¹Σ

C_∞v

448

GaN

Gallium mononitride

³Π

C_∞v

449

GaN

Gallium mononitride

¹Σ

C_∞v

450

GaP

Gallium monophosphide

³Σ

C_∞v

451

GaP

Gallium monophosphide

¹Σ

C_∞v

452

GaAs

Gallium arsenide

³Π

453

GaAs

Gallium arsenide

¹Σ

454

boron nitride

³Π

C_∞v

455

boron nitride

¹Σ

C_∞v

456

BN⁺

boron nitride cation

²Π

C_∞v

457

AlN

Aluminum nitride

³Π_i

C_∞v

458

AlN

Aluminum nitride

¹Σ

C_∞v

459

Cyano radical

²Σ

C_∞v

460

CN^-

cyanide anion

¹Σ

C_∞v

461

CN⁺

Cyano cation

¹Σ

C_∞v

462

Carbon monophosphide

²Σ

C_∞v

463

CP^-

carbon monophosphide anion

¹Σ

C_∞v

464

CP⁺

carbon monophosphide cation

³Σ

C_∞v

465

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

466

SiN^-

silicon mononitride anion

¹Σ

C_∞v

467

SiN⁺

silicon mononitride cation

³Π

C_∞v

468

SiP

Silicon monophosphide

²Π

C_∞v

469

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

470

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

471

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

472

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

473

N₂

Nitrogen diatomic

474

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

475

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

476

Phosphorus mononitride

¹Σ

C_∞v

477

PN^-

phosphorus nitride anion

²Π

C_∞v

478

PN⁺

phosphorus nitride cation

²Π

C_∞v

479

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

480

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

481

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

482

AsN

Arsenic mononitride

¹Σ

C_∞v

483

AsP

Arsenic monophosphide

¹Σ

C_∞v

484

As₂

Arsenic diatomic

¹Σ_g

D_∞h

485

HNB

hydrogen nitrogen boron

²Σ

C_∞v

486

HNC

hydrogen isocyanide

¹Σ

C_∞v

487

HCN

Hydrogen cyanide

¹Σ

C_∞v

488

HCN^-

Hydrogen cyanide anion

²A^'

C_s

489

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

490

HNC⁺

hydrogen isocyanide cation

491

HCP⁺

Phosphaethyne cation

492

NNH

Dinitrogen monohydride

²A^'

C_s

493

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

494

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

495

LiNH₂

lithium amide

496

HBNH

Boranimine

¹Σ

C_∞v

497

CNH₂

Aminomethylidyne radical

²B₂

C_2v

498

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

499

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

500

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

501

HCNH

methyleneazane

²A^'

CS cis

502

HCNH

methyleneazane

²A^'

CS trans

503

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

504

H₂NN

Isodiazene

505

N₂H₂

(E)-diazene

¹A_g

C_2h

506

N₂H₂

(Z)-Diazene

¹A₁

C_2v

507

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

508

CH₂NH

Methanimine

¹A^'

C_s

509

CH₂NH⁺

Methanimine cation

510

CHNH₂

aminomethylene

511

CHNH₂⁺

Aminocarbene cation

512

CH₂PH

Phosphaethene

¹A^'

C_s

513

BH₂NH₂

Boranamine

514

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

515

N₂H₄

Hydrazine

¹A

C₂

516

N₂H₄⁺

hydrazine cation

²A_G

C_2h

517

P₂H₄

Diphosphine

¹A

C₂

518

CH₃NH₂

methyl amine

¹A^'

C_s

519

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

520

CH₃PH₂

Methyl phosphine

¹A^'

C_s

521

SiH₃NH₂

Silane, amino

522

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

523

BH₃PH₃

borane phosphine

524

BH₃NH₃

borane ammonia

¹A₁

C_3v

525

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

526

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

527

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

528

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

529

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

530

N₂H₇⁺

ammonia ammonium dimer

531

LiO

lithium oxide

²Σ

C_∞v

532

LiO^-

lithium oxide anion

¹Σ

C_∞v

533

LiO^-

lithium oxide anion

³Σ

C_∞v

534

LiO⁺

lithium oxide cation

³Σ

C_∞v

535

LiO⁺

lithium oxide cation

¹Σ

C_∞v

536

LiS

Lithium monosulfide

²Π

C_∞v

537

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

538

NaO

sodium monoxide

²Σ

C_∞v

539

NaO^-

sodium oxide anion

¹Σ

C_∞v

540

Potassium monoxide

²Σ

C_∞v

541

KO⁺

Potassium monoxide cation

³Σ

C_∞v

542

NaS

Sodium sulfide

²Π

C_∞v

543

LiSe

Lithium monoselenide

544

BeO

beryllium oxide

¹Σ

C_∞v

545

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

546

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

547

MgO

magnesium oxide

¹Σ⁺

C_∞v

548

MgO^-

magnesium oxide anion

²Σ

C_∞v

549

MgO⁺

magnesium oxide cation

²Π

C_∞v

550

CaO

Calcium monoxide

¹Σ

C_∞v

551

MgS^-

magnesium sulfide anion

²Σ

C_∞v

552

MgS⁺

magnesium sulfide cation

²Π

C_∞v

553

CaS

Calcium sulfide

¹Σ

C_∞v

554

ZnO

zinc monoxide

¹Σ

C_∞v

555

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

556

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

557

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

558

boron monoxide

²Σ

C_∞v

559

BO^-

boron monoxide anion

¹Σ

C_∞v

560

AlO

Aluminum monoxide

²Σ

C_∞v

561

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

562

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

563

boron sulfide

²Σ

C_∞v

564

BS^-

boron monosulfide anion

¹Σ

C_∞v

565

BS⁺

boron monosulfide cation

¹Σ

C_∞v

566

AlS

Aluminum sulfide

²Σ

C_∞v

567

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

568

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

569

ScO

Scandium monoxide

²Σ

C_∞v

570

GaO

Gallium monoxide

²Σ

C_∞v

571

GaS

Gallium monosulfide

572

BO⁺

boron monoxide cation

¹Σ

C_∞v

573

Carbon monoxide

¹Σ

C_∞v

574

Carbon monoxide

³Π

C_∞v

575

CO^-

carbon monoxide anion

²Π

C_∞v

576

CO⁺

carbon monoxide cation

²Σ

C_∞v

577

CS^-

carbon monosulfide anion

²Π

C_∞v

578

CS⁺

carbon monosulfide cation

²Σ

C_∞v

579

SiO

Silicon monoxide

¹Σ

C_∞v

580

SiO^-

silicon monoxide anion

²Π

C_∞v

581

SiO⁺

silicon monoxide cation

²Σ

C_∞v

582

SiS

silicon monosulfide

¹Σ

C_∞v

583

SiS^-

silicon monosulfide anion

²Π

C_∞v

584

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

585

TiO

Titanium monoxide

³Δ

C_∞v

586

CSe

Carbon monoselenide

¹Σ

C_∞v

587

CSe^-

Carbon monoselenide anion

²Π

C_∞v

588

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

589

GeO

Germanium monoxide

¹Σ

C_∞v

590

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

591

GeS

Germanium monosulfide

¹Σ

C_∞v

592

SiSe

Silicon Monoselenide

593

SiSe⁺

Silicon Monoselenide cation

594

GeSe

Germanium monoselenide

595

Nitric oxide

²Π

C_∞v

596

NO^-

nitric oxide anion

³Σ

C_∞v

597

NO^-

nitric oxide anion

¹Δ

C_∞v

598

NO⁺

nitric oxide cation

¹Σ

C_∞v

599

Mononitrogen monosulfide

²Π

C_∞v

600

NS^-

nitrogen sulfide anion

³Σ

C_∞v

601

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

602

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

603

Phosphorus monoxide

²Π

C_∞v

604

PO^-

phosphorus monoxide anion

³Σ

C_∞v

605

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

606

phosphorus sulfide

²Σ

C_∞v

607

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

608

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

609

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

610

Vanadium monoxide

⁴Σ^-

611

AsO

Arsenic monoxide

²Π

C_∞v

612

NSe

Nitrogen monoselenide

²Π

C_∞v

613

AsS

Arsenic monosulfide

²Π

C_∞v

614

PSe

Phosphorus monoselenide

²Π

C_∞v

615

AsSe

Arsenic monoselenide

²Π

C_∞v

616

O₂

Oxygen diatomic

³Σ_g

D_∞h

617

O₂

Oxygen diatomic

¹Δ_g

D_∞h

618

O₂^-

oxygen diatomic anion

²Π

D_∞h

619

O₂^--

dioxygen dianion

620

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

621

Sulfur monoxide

³Σ

C_∞v

622

Sulfur monoxide

¹Σ

C_∞v

623

SO^-

sulfur monoxide anion

²Π

C_∞v

624

SO⁺

sulfur monoxide cation

²Π

C_∞v

625

S₂

Sulfur diatomic

³Σ_g

D_∞h

626

S₂

Sulfur diatomic

¹Σ

D_∞h

627

S₂^-

sulfur diatomic anion

²Π

D_∞h

628

S₂⁺

sulfur diatomic cation

²Π

D_∞h

629

SeO

Selenium monoxide

³Σ

C_∞v

630

SeO

Selenium monoxide

¹?

C_∞v

631

SeO^-

selenium monoxide anion

²Π

C_∞v

632

SeO⁺

selenium monoxide cation

²Π

C_∞v

633

SeS

Selenium monosulfide

³Σ

C_∞v

634

SeS^-

selenium monosulfide anion

²Π

C_∞v

635

SeS⁺

selenium monosulfide cation

²Π

C_∞v

636

TeO

Tellurium monoxide

637

Se₂

Selenium diatomic

³Σ_g

D_∞h

638

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

639

Se₂^-

selenium diatomic anion

²Π

D_∞h

640

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

641

Te₂

Tellurium diatomic

642

LiOH

lithium hydroxide

¹Σ

C_∞v

643

NaOH

sodium hydroxide

¹Σ

C_∞v

644

KOH

Potassium hydroxide

¹Σ

C_∞v

645

BeOH

beryllium monohydroxide

²A^'

C_s

646

BeOH

beryllium monohydroxide

²Σ

C_∞v

647

MgOH

magnesium hydroxide

²A^'

C_s

648

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

649

HBO

Boron hydride oxide

¹Σ

C_∞v

650

HBS

hydrogen boron sulfide

¹Σ

C_∞v

651

COH

Hydroxymethylidyne

652

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

653

HCO

Formyl radical

²A^'

C_s

654

HCO^-

formyl anion

¹A^'

C_s

655

HCO⁺

Formyl cation

¹Σ

C_∞v

656

HCS

Thioformyl radical

²A^'

C_s

657

HCS^-

Thioformyl anion

¹A^'

C_s

658

HCS⁺

Thioformyl cation

¹Σ

C_∞v

659

HNO

Nitrosyl hydride

¹A^'

C_s

660

HNO^-

Nitrosyl hydride anion

²A^"

C_s

661

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

662

NOH

Hydroxyimidogen

³A^"

C_s

663

NOH⁺

O-protonated nitric oxide

²A^'

C_s

664

HNS

Sulfur imide

¹A^'

C_s

665

HNS^-

Sulfur imide anion

²A

C_s

666

HO₂

Hydroperoxy radical

²A^"

C_s

667

HO₂^-

Hydroperoxy anion

¹A^'

C_s

668

HO₂⁺

Hydroperoxy cation

³A^"

C_s

669

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

670

HSO⁺

Sulfur Monoxide, S-protonated

671

SOH

Sulfur Hydroxide

672

SOH⁺

Sulfur Monoxide, protonated

673

HS₂

Thiosulfeno radical

²A^"

C_s

674

H₂CO

Formaldehyde

¹A₁

C_2v

675

H₂CO^-

formaldehyde anion

²A^'

C_s

676

H₂CO^-

formaldehyde anion

677

H₂CO⁺

formaldehyde cation

²B₂

C_2v

678

HOCH

hydroxycarbene

¹A^'

CS trans

679

HOCH

hydroxycarbene

¹A^'

CS cis

680

H₂CS

Thioformaldehyde

¹A₁

C_2v

681

H₂CS^-

thioformaldehyde anion

682

H₂CS^-

thioformaldehyde anion

683

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

684

H₂CSe

Selenoformaldehyde

685

H₂NO

nitroxide

²B₁

C_2v

686

H₂NO

nitroxide

²A^'

C_s

687

H₂O₂

Hydrogen peroxide

¹A

C₂

688

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

689

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

690

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

691

H₂OO

water oxide

692

HOSH

hydrogen thioperoxide

693

H₂S₂

Disulfane

¹A

C₂

694

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

695

H₂Se₂

hydrogen diselenide

696

CH₂OH

Hydroxymethyl radical

²A

C₁

697

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

698

CH₃O

Methoxy radical

²A^'

C₁

699

CH₃O^-

methoxy anion

¹A₁

C_3v

700

CH₃O⁺

Methoxy cation

³A₁

C_3v

701

CH₃S

thiomethoxy

²A^'

C_3v

702

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

703

NH₂OH

hydroxylamine

¹A^'

C_s

704

NH₂OH⁺

Hydroxylamine cation

705

NH₃O

Ammonia Oxide

¹A₁

C_3v

706

H₂POH

Phosphinous acid

¹A₁^'

CS trans

707

H₂POH

Phosphinous acid

¹A₁^'

CS cis

708

H₃PO

Phosphine oxide

¹A₁

C_3v

709

NH₂SH

Thiohydroxylamine

710

NH₂SH

Thiohydroxylamine

711

NH₃S

sulfidoazane

712

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

713

CH₃OH

Methyl alcohol

¹A^'

C_s

714

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

715

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

716

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

717

CH₃OH⁺

Methyl alcohol cation

²A

C₁

718

CH₃SH

Methanethiol

¹A^'

C_s

719

CH₃SH⁺

Methanethiol cation

²A^"

C_s

720

SiH₃OH

silanol

721

CH₃SeH

Methane selenol

¹A^'

C_s

722

NH₂OH₂⁺

protonated hydroxylamine

723

NH₃OH⁺

N-protonated hydroxylamine

724

H₂OH₂O

water dimer

¹A^'

C_s

725

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

726

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

727

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

728

LiF

lithium fluoride

¹Σ

C_∞v

729

LiCl

lithium chloride

¹Σ

C_∞v

730

LiCl^-

lithium chloride anion

²Σ

C_∞v

731

LiCl⁺

lithium chloride cation

²Π

C_∞v

732

NaF

sodium fluoride

¹Σ

C_∞v

733

NaF^-

sodium fluoride anion

²Σ

C_∞v

734

NaF⁺

sodium fluoride cation

²Σ

C_∞v

735

NaCl

Sodium Chloride

¹Σ

C_∞v

736

NaCl^-

sodium chloride anion

²Σ

C_∞v

737

NaCl⁺

sodium chloride cation

²Π

C_∞v

738

LiBr

Lithium Bromide

¹Σ

C_∞v

739

LiBr^-

lithium bromide anion

²Σ

C_∞v

740

LiBr⁺

lithium bromide cation

²Π

C_∞v

741

NaBr

Sodium Bromide

¹Σ

C_∞v

742

NaBr^-

sodium bromide anion

²Σ

C_∞v

743

NaBr⁺

sodium bromide cation

²Π

C_∞v

744

LiI

Lithium Iodide

745

NaI

Sodium Iodide

746

LiF^-

lithium fluoride anion

²Σ

C_∞v

747

LiF⁺

lithium fluoride cation

²Π

C_∞v

748

BeF

Beryllium monofluoride

²Σ

C_∞v

749

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

750

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

751

BeCl

beryllium monochloride

²Σ

C_∞v

752

MgF

Magnesium monofluoride

²Σ

C_∞v

753

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

754

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

755

CaF

Calcium monofluoride

²Σ

C_∞v

756

MgCl

magnesium monochloride

²Σ

C_∞v

757

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

758

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

759

CaCl

calcium monochloride

²Σ

C_∞v

760

TiCl

Titanium Monochloride

⁴Σ

C_∞v

761

ZnF

Zinc monofluoride

²Σ

C_∞v

762

ZnCl

Zinc monochloride

²Σ

C_∞v

763

CaBr

Calcium monobromide

764

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

765

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

766

Boron monofluoride

¹Σ

C_∞v

767

BF^-

Boron monofluoride anion

²Π

C_∞v

768

BF⁺

Boron monofluoride cation

²Σ

C_∞v

769

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

770

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

771

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

772

BCl^-

boron monochloride anion

²Π

C_∞v

773

BCl⁺

boron monochloride cation

²Σ

C_∞v

774

AlCl

Aluminum monochloride

¹Σ

C_∞v

775

AlCl^-

aluminum monochloride anion

²Π

C_∞v

776

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

777

ScF

Scandium monofluoride

¹Σ

C_∞v

778

BBr

Boron monobromide

¹Σ

C_∞v

779

GaF

Gallium monofluoride

¹Σ

C_∞v

780

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

781

AlBr

Aluminum monobromide

782

GaCl

Gallium monochloride

¹Σ_G

C_∞v

783

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

784

AlI

Aluminum monoiodide

785

GaBr

Gallium monobromide

786

Fluoromethylidyne

²Π

C_∞v

787

CF^-

carbon monofluoride anion

³Σ

C_∞v

788

CF^-

carbon monofluoride anion

¹Σ

C_∞v

789

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

790

CCl^-

carbon monochloride anion

³Σ

C_∞v

791

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

792

SiF

silicon monofluoride

²Π

C_∞v

793

SiF^-

silicon monofluoride anion

³Σ

C_∞v

794

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

795

SiCl

Clorosilylidyne

²Π

C_∞v

796

SiCl^-

silicon monochloride anion

³Σ

C_∞v

797

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

798

CBr

Carbon monobromide

²Π

C_∞v

799

GeF

Germanium monofluoride

²Π

C_∞v

800

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

801

GeCl

Germanium monochloride

²Π

C_∞v

802

GeCl⁺

Germanium monochloride cation

803

SiBr

Silicon monobromide

²Π

C_∞v

804

SiBr⁺

Silicon monobromide cation

805

nitrogen fluoride

³Σ

C_∞v

806

nitrogen fluoride

¹Σ

C_∞v

807

NF^-

nitrogen monofluorine anion

²Π

C_∞v

808

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

809

NCl

nitrogen monochloride

³Σ

C_∞v

810

NCl

nitrogen monochloride

¹Σ

C_∞v

811

NCl^-

nitrogen monochloride anion

²Π

C_∞v

812

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

813

phosphorus monofluoride

¹Δ

C_∞v

814

PF^-

phosphorus monofluoride anion

²Π

C_∞v

815

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

816

PCl

phosphorus chloride

¹Σ

C_∞v

817

PCl^-

phosphorus monochloride anion

²Π

C_∞v

818

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

819

AsF

Arsenic monofluoride

³Σ

C_∞v

820

AsF

Arsenic monofluoride

¹Δ

C_∞v

821

NBr

nitrogen monobromide

³Σ^-

C_∞v

822

AsCl

Arsenic monochloride

³Σ

C_∞v

823

PBr

Phosphorus monobromide

824

Oxygen monofluoride

²Π

C_∞v

825

FO^-

flourine oxide anion

¹Σ

C_∞v

826

FO⁺

fluorine monoxide cation

³Σ

C_∞v

827

ClO

Monochlorine monoxide

²Π

C_∞v

828

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

829

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

830

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

831

Monosulfur monofluoride

²Π

C_∞v

832

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

833

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

834

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

835

SCl

sulfur monochloride

²Π

C_∞v

836

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

837

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

838

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

839

BrO

Bromine monoxide

²Π

C_∞v

840

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

841

BrO⁺

Bromine monoxide cation

842

SeF

Selenium monofluoride

²Π

C_∞v

843

SBr

Sulfur monobromide radical

844

SBr⁺

Sulfur monobromide cation

845

SeCl

Selenium monochloride

²Π

C_∞v

846

Iodine monoxide

847

SeBr

Selenium monobromide

848

BrCl

Bromine monochloride

¹Σ

C_∞v

849

F₂

Fluorine diatomic

¹Σ_g

D_∞h

850

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

851

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

852

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

853

ClF⁺

clorine monofluoride cation

²Π

C_∞v

854

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

855

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

856

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

857

BrF

Bromine monofluoride

¹Σ

C_∞v

858

BrF^-

bromine fluoride anion

²Σ

C_∞v

859

BrF⁺

bromine fluoride cation

²Π

C_∞v

860

BrCl^-

bromine chloride anion

²Σ

C_∞v

861

BrCl⁺

bromine chloride cation

²Π

C_∞v

862

Br₂

Bromine diatomic

¹Σ_g

D_∞h

863

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

864

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

865

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

866

HCF

Fluoromethylene

¹A^'

C_s

867

HCF

Fluoromethylene

³A^"

C_s

868

HCCl

Chloromethylene

¹A^'

C_s

869

HCCl

Chloromethylene

³A^"

C_s

870

HSiF

fluorosilylene

871

HSiCl

Chlorosilylene

872

HSiBr

monobromosilylene

873

CHBr

bromomethylene

¹A^'

C_s

874

CHBr

bromomethylene

³A^"

C_s

875

HOF

Hypofluorous acid

¹A^'

C_s

876

DOCl

Hypochlorous acid-d

¹A^'

C_s

877

HOCl

hypochlorous acid

¹A^'

C_s

878

HOCl⁺

hypochlorous acid cation

879

HOBr

Hypobromous acid

¹A^'

C_s

880

HOBr⁺

Hypobromous acid cation

²A^"

C_s

881

HOI

Hypoiodous acid

882

F₂H⁺

Fluorine, protonated

¹A^'

C_s

883

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

884

ClFH⁺

Chlorine fluoride, F-protonated

885

FClH⁺

Chlorine fluoride, Cl-protonated

886

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

887

CH₂Br

bromomethyl radical

²A^'

C_s

888

CH₂Br

bromomethyl radical

889

CH₂F

fluoromethyl radical

²A

C_s

890

CH₂F⁺

fluoromethyl cation

891

CH₂Cl⁺

chloromethyl cation

892

CH₂Cl

chloromethyl radical

²A^'

C_s

893

CH₂Cl

chloromethyl radical

²B₁

C_2v

894

NH₂F

monofluoroamine

¹A^'

C_s

895

NH₂Cl

chloramine

¹A^'

C_s

896

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

897

CH₃F⁺

methyl fluoride cation

898

CD₃F

methylfluoride-d3

¹A₁

C_3v

899

CH₃F

Methyl fluoride

¹A₁

C_3v

900

CD₃Cl

methyl chloride d3

¹A₁

C_3v

901

CH₃Cl

Methyl chloride

¹A₁

C_3v

902

CH₃Cl⁺

Methyl chloride cation

903

SiH₃F

monofluorosilane

¹A₁

C_3v

904

SiH₃Cl

chlorosilane

¹A₁

C₁

905

CH₃Br

methyl bromide

¹A₁

C_3v

906

GeH₃F

monofluorogermane

907

GeH₃Cl

monochlorogermane

908

SiH₃Br

bromosilane

¹A₁

C_3v

909

SiH₃I

Silyl Iodide

910

NH₃Cl⁺

protonated monochloroammonia

911

CH₃ClH⁺

methyl chloride, protonated

912

NH₄Cl

Ammonium chloride

913

LiNe⁺

Lithium Neon cation

914

Ne₂

Neon diatomic

¹Σ_g

D_∞h

915

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

916

Ar₂

Argon diatomic

¹S_g

D_∞h

917

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

918

Li₃

Lithium trimer

²B₂

C_2v

919

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

920

C₃

carbon trimer

¹Σ_g

D_∞h

921

C₃

carbon trimer

¹A₁

C_2v

922

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

923

SiC₂

Silicon dicarbide

924

C₃H₃

cyclopropenyl radical

²A^'

C_s

925

C₃H₃

Propargyl radical

²B₁

C_s

926

C₃H₃^-

Propargyl anion

¹A^'

C_s

927

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

928

C₃H₄

cyclopropene

¹A₁

C_2v

929

CH₂CCH₂

allene

¹A₁

D_2d

930

CH₃CCH

propyne

¹A^'

C_3v

931

C₃H₅

Allyl radical

²A₂

C_2v

932

C₃H₅⁺

Allyl cation

¹A₁

C_2v

933

CH₃CHCH

1-propenyl radical

²A^'

C_s

934

C₃H₆

Cyclopropane

¹A₁^'

D_3h

935

CH₂CHCH₃

Propene

¹A^'

C_s

936

C₃H₇

n-Propyl radical

²A^"

C₁

937

C₃H₇⁺

cyclopropane, protonated

938

CH₃CHCH₃

Isopropyl radical

²A

C₂

939

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

940

C₃H₈

Propane

¹A₁

C_2v

941

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

942

Si₃H₈

trisilane

943

LiCN

lithium cyanide

¹Σ

C*V LiCN

944

LiCN

lithium cyanide

¹A^'

C_s

945

LiCN

lithium cyanide

¹Σ

C*V LiNC

946

NaCN

Sodium Cyanide

¹Σ

C_∞v

947

NaCN

Sodium Cyanide

¹A

C_s

948

NaCN

Sodium Cyanide

¹Σ

C_∞v

949

KCN

Potassium cyanide

¹Σ

C_∞v

950

KCN

Potassium cyanide

¹Σ

C_∞v

951

KCN

Potassium cyanide

¹A^'

C_s

952

ZnCN

Zinc monocyanide

²Σ

C_∞v

953

ZnNC

Zinc isocyanide

²Σ

C_∞v

954

AlCN

Aluminum monocyanide

955

AlNC

Aluminum isocyanide

956

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

957

CNN

Diazocarbene

958

NCN

Cyanoimidogen

³Σ_g

D_∞h

959

NCN

Cyanoimidogen

¹Σ_g

D_∞h

960

N₃

azide radical

²Π_g

D_∞h

961

N₃^-

azide anion

¹Σ_G

D_∞h

962

N₃⁺

azide cation

³Σ_g

D_∞h

963

N₃⁺

azide cation

³Σ

C_∞v

964

HCCN

cyanomethylene

³A^"

C_s

965

HCCN

cyanomethylene

³Σ

C_∞v

966

HCCN

cyanomethylene

967

HN₃

hydrogen azide

¹A^'

C_s

968

HN₃⁺

Hydrazoic acid cation

969

HNCNH

diiminomethane

¹A

C₂

970

CH₂N₂

diazirine

¹A₁

C_2v

971

CH₂NN

diazomethane

¹A₁

C_2v

972

NH₂CN

cyanamide

¹A^'

C_s

973

NH₂CN

cyanamide

¹A₁

C_2v

974

HNNNH⁺

1,2-Triazadienium

975

NH₂NN⁺

hydrazoic acid, protonated

976

CH₃CN

Acetonitrile

¹A₁

C_3v

977

CH₃CN^-

acetonitrile anion

²E

C_3v

978

CH₃CN^-

acetonitrile anion

²A^'

C_s

979

CH₃CN⁺

Acetonitrile cation

²E

C_3v

980

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

981

CH₃NC

methyl isocyanide

¹A₁

C_3v

982

CHNCH₂

2H-Azirine

983

CHNHCH

1H-Azirine

984

H₂CCNH

Ethenimine

985

H₂CNCH

methyleneaminomethylene

986

HCCNH₂

Ethynamine

987

HCNCH₂⁺

2H-Azirine cation

988

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

989

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

990

NH₂CNH⁺

cyanamide, cn protonated

991

NH₃CN⁺

cyanamide, amine protonated

992

CH₂CHNH

vinylazine

²A^"

CS cis

993

CH₂CHNH

vinylazine

²A^"

CS trans

994

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

995

NHCHNH₂

aminomethanimine

¹A

C₁

996

C₂H₅N

Aziridine

¹A^'

C₁

997

CH₂CHNH₂

aminoethene

¹A

C₁

998

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

999

CH₃CHNH

ethanimine

¹A^'

CS NH up

1000

CH₃CHNH

ethanimine

¹A^'

CS NH down

1001

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1002

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1003

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1004

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1005

CH₃CH₂NH₂

Ethylamine

1006

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1007

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1008

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1009

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1010

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1011

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1012

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1013

Li₂S

dilithium sulfide

¹A₁

C_2v

1014

Na₂O

disodium monoxide

¹Σ_g

Linear

1015

Na₂O

disodium monoxide

¹A₁

C_2v

1016

Na₂S

Sodium sulfide

1017

Na₂S

Sodium sulfide

1018

LiO₂

Lithium dioxide

1019

NaO₂

Sodium superoxide

1020

CCO

Dicarbon monoxide

³Σ

C_∞v

1021

CCO

Dicarbon monoxide

¹Π

C_∞v

1022

CNO^-

fulminate

¹Σ

C_∞v

1023

NCO

isocyanato radical

²Π

C_∞v

1024

NCO^-

cyanate

¹Σ

C_∞v

1025

SCN

thiocyanato radical

²Π

C_∞v

1026

SCN^-

thiocyanide anion

¹Σ

C_∞v

1027

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1028

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1029

N₂O

Nitrous oxide

¹Σ

C_∞v

1030

N₂O^-

Nitrous oxide anion

²A^'

C_s

1031

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1032

NNS

Nitrogen sulfide

¹Σ

C_∞v

1033

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1034

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1035

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1036

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1037

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1038

OCS

Carbonyl sulfide

¹Σ

C_∞v

1039

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1040

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1041

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1042

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1043

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1044

TiO₂

Titanium dioxide

¹A₁

C_2v

1045

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1046

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1047

OCSe

Carbonyl selenide

¹Σ

C_∞v

1048

SCSe

Carbon sulfide selenide

1049

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1050

CSe₂

Carbon diselenide

¹A₁

D_∞h

1051

SCTe

Carbon sulfide Telluride

1052

NO₂

Nitrogen dioxide

²A₁

C_2v

1053

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1054

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1055

NSO

sulfinyl amidogen

1056

PO₂

Phosphorus dioxide

²A₁

C_2v

1057

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1058

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1059

SNO

Nitrogen oxide sulfide

1060

AsO₂

Aresenic dioxide

²A₁

C_2v

1061

O₃

Ozone

¹A₁

C_s

1062

O₃^-

Ozone anion

²B₁

C_2v

1063

O₃⁺

Ozone cation

²A₁

C_2v

1064

SO₂

Sulfur dioxide

¹A₁

C_2v

1065

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1066

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1067

SSO

Disulfur monoxide

¹A^'

C_s

1068

S₃

Sulfur trimer

¹A₁

C_2v

1069

S₃

Sulfur trimer

1070

S₃^-

Sulfur trimer anion

²B₁

C_2v

1071

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1072

SeO₂

Selenium dioxide

¹A₁

C_2v

1073

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1074

TeO₂

Tellurium Dioxide

1075

HCCO

ketenyl radical

²Π

C_∞v

1076

HCCO

ketenyl radical

²A^"

C_s

1077

HCNO

fulminic acid

¹Σ

C_∞v

1078

HCNO

fulminic acid

¹A^'

C_s

1079

HNCO

Isocyanic acid

¹A^'

C_s

1080

HOCN

cyanic acid

¹A^'

C_s

1081

HNCS

Isothiocyanic acid

1082

HSCN

thiocyanic acid

¹A^'

C_s

1083

HCO₂^-

formate anion

¹A₁

C_2v

1084

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1085

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1086

HCOO

formate neutral radical

²A^'

C_s

1087

HOCO

Hydrocarboxyl radical

¹A^'

cis

1088

HOCO

Hydrocarboxyl radical

¹A^'

trans

1089

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1090

HNO₂

Nitrous acid

¹A^'

C_s

1091

HNO₂⁺

nitrous acid cation

²A^'

C_s

1092

O₃H⁺

protonated ozone

¹A^'

C_s

1093

O₃H⁺

protonated ozone

1094

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1095

C₂H₂O

Oxirene

¹A₁

C_2v

1096

CH₂CO

Ketene

¹A₁

C_2v

1097

CH₂CO⁺

Ketene cation

²B₁

C_2v

1098

HCCOH

ethynol

¹A^'

C_s

1099

CH₂CS

Thioketene

1100

Be(OH)₂

Beryllium hydroxide

1101

Be(OH)₂

Beryllium hydroxide

1102

Be(OH)₂

Beryllium hydroxide

1103

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1104

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1105

NH₂NO

Nitrosamide

¹A

C₁

1106

CH₂O₂

Dioxirane

¹A₁

C_2v

1107

H₂COO

Dioxymethyl radical

²A^'

C_s

1108

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1109

HCOOH

Formic acid

¹A^'

C_s

1110

HCOOH

Formic acid

1111

H₂O₃

Hydrogen trioxide

¹A

C₂

1112

HSSSH

trisulfane

¹A

C₂

1113

HSSSH

trisulfane

¹A^'

C_s

1114

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1115

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1116

BH₃CO

Borane carbonyl

¹A₁

C_3v

1117

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1118

CH₂CHO

Vinyloxy radical

²A^"

C_s

1119

CH₂COH⁺

ketene, protonated

1120

CH₃CO

Acetyl radical

²A^'

C_s

1121

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1122

CH₂NOH

formaldoxime

¹A^'

C_s

1123

CH₃NO

nitrosomethane

¹A^'

C_s

1124

CHONH₂

formamide

¹A^'

Planar

1125

CHONH₂

formamide

¹A

Non-Planar

1126

CNOH₃

1,2-oxaziridine

¹A

C₁

1127

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1128

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1129

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1130

CHSNH₂

thioformamide

1131

NHCHSH

Methanimidothioic acid

1132

CH₂OOH

CH2OOH radical

²A

C₁

1133

CH₃OO

methylperoxy radical

²A^"

C_s

1134

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1135

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1136

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1137

C₂H₄O⁺

ethylene oxide cation

1138

CH₂CHOH

ethenol

¹A^'

C_s

1139

CH₃CHO

Acetaldehyde

¹A^'

C_s

1140

CH₃CHO⁺

acetaldehyde cation

1141

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1142

C₂H₄S

Thiirane

¹A₁

C_2v

1143

CH₂CHSH

Ethenethiol

1144

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1145

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1146

NH₂CHOH⁺

Formamide, O-protonated

1147

CH₂(OH)₂

methanediol

¹A

C₂

1148

CH₃OOH

Methyl peroxide

¹A

C₁

1149

CH₃SSH

Hydrogen methyl disulfide

1150

HSCH₂SH

Methanedithiol

1151

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1152

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1153

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1154

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1155

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1156

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1157

CH₃OCH₂

methoxymethyl radical

²A

C₁

1158

NH₂CH₂OH

aminomethanol

1159

CH₃CH₂OH

Ethanol

¹A^'

C_s

1160

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1161

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1162

CH₃CH₂SH

ethanethiol

¹A

C₁

1163

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1164

CH₃SCH₃⁺

dimethyl sulfide cation

1165

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1166

CuF₂

Copper difluoride

²Π_g

D_∞h

1167

CuF₂

Copper difluoride

1168

ZnF₂

Zinc difluoride

¹A₁

C_2v

1169

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1170

FCN

Cyanogen fluoride

¹Σ

C_∞v

1171

ClCN

chlorocyanogen

¹Σ

C_∞v

1172

BrCN

Cyanogen bromide

¹Σ

C_∞v

1173

ICN

Cyanogen iodide

¹Σ

C_∞v

1174

FBO

Boron monofluoride monoxide

1175

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1176

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1177

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1178

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1179

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1180

BeBr₂

Beryllium bromide

1181

CaBr₂

Calcium dibromide

1182

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1183

FCO

Carbonyl fluoride

²A^'

C_s

1184

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1185

ClCO

carbonyl monochloride

²A^'

C_s

1186

BF₂

Boron difluoride radical

²A₁

C_2v

1187

FNO

Nitrosyl fluoride

¹A^'

C_s

1188

ClNO

Nitrosyl chloride

¹A^'

C_s

1189

FNS

Thionitrosyl fluoride

¹A^'

C_s

1190

FSN

Thiazyl fluoride

¹A^'

C_s

1191

OPCl

Phosphorus oxychloride

1192

BrNO

Nitrosyl bromide

¹A^'

C_s

1193

INO

Nitrosyl iodide

¹A^'

C_s

1194

CF₂

Difluoromethylene

¹A₁

D_∞h

1195

CF₂

Difluoromethylene

³B₁

C_2v

1196

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1197

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1198

CFCl

chlorofluoromethylene

¹A^'

C_s

1199

SiF₂

Silicon difluoride

¹A₁

C_2v

1200

SiF₂

Silicon difluoride

³B₁

C_2v

1201

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1202

CCl₂

dichloromethylene

¹A₁

C_2v

1203

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1204

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1205

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1206

GeF₂

Germanium difluoride

¹A₁

C_2v

1207

GeCl₂

Germanium dichloride

¹A₁

C_2v

1208

CBr₂

dibromomethylene

¹A₁

C_2v

1209

CBr₂

dibromomethylene

³B₁

C_2v

1210

FOO

Dioxygen monofluoride radical

²A^"

C_s

1211

FOO⁺

Fluorine dioxide cation

1212

ClOO

chloroperoxy radical

²A^"

C_s

1213

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1214

OClO

Chlorine dioxide

²B₁

D_∞h

1215

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1216

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1217

ClSO

Sulfur chloride oxide

²A^"

C_s

1218

ClS₂

Sulfur chloride

²A^"

C_s

1219

BrOO

Bromine dioxide

1220

OBrO

Bromine dioxide radical

²B₁

C_2v

1221

NF₂

Difluoroamino radical

²B₁

C_2v

1222

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1223

PF₂

Phosphorus difluoride

1224

PF₂⁺

Phosphorus difluoride cation

1225

FClO

chlorosyl fluoride

¹A^'

C_s

1226

F₂O

Difluorine monoxide

¹A₁

C_2v

1227

ClOF

Chlorine hypofluorite

¹A^'

C_s

1228

SF₂

sulfur difluoride

¹A₁

C_2v

1229

SF₂^-

sulfur difluoride anion

²A^'

C_s

1230

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1231

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1232

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1233

SCl₂

Sulfur dichloride

¹A₁

C_2v

1234

SeF₂

Selenium difluoride

1235

BrOCl

Bromine hypochlorite

¹A^'

C_s

1236

SeCl₂

Selenium Dichloride

1237

SBr₂

Sulfur dibromide

1238

SeBr₂

Selenium dibromide

1239

BrOBr

Bromine oxide

¹A₁

C_2v

1240

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1241

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1242

Br₃^-

tribromide anion

1243

I₃^-

triiodide

1244

SFCl

Sulfur chloride fluoride

1245

HCCF

Fluoroacetylene

¹Σ

C_∞v

1246

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1247

HCCCl

Chloroacetylene

¹Σ

C_∞v

1248

HCCBr

bromoacetylene

¹Σ

C_∞v

1249

HFCO

formyl fluoride

¹A^'

C_s

1250

HFCO⁺

formyl fluoride cation

²A^'

C_s

1251

COHCl

Formyl chloride

¹A^'

C_s

1252

COHBr

Formyl bromide

¹A^'

C_s

1253

BHF₂

Difluoroborane

¹A₁

C_2v

1254

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1255

CHCl₂

dichloromethyl radical

²B₁

C_2v

1256

CHCl₂

dichloromethyl radical

²A^'

C_s

1257

CHF₂

difluoromethyl radical

²A

C_s

1258

CHF₂⁺

difluoromethyl cation

1259

CHFCl

Chlorofluoromethyl radical

1260

CHFCl⁺

Chlorofluoromethyl cation

1261

CHCl₂⁺

dichloromethyl cation

1262

CHBr₂

dibromomethyl radical

1263

HOClO

Chlorous acid

¹A

C₁

1264

NHF₂

difluoramine

1265

NHCl₂

dichloroamine

1266

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1267

CH₂FCl

fluorochloromethane

¹A^'

C_s

1268

SiH₂F₂

difluorosilane

1269

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1270

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1271

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1272

CH₂FI

fluoroiodomethane

1273

CH₂Br₂

dibromomethane

¹A₁

C_2v

1274

CH₂ClI

chloroiodomethane

1275

CH₂BrI

bromoiodomethane

1276

CH₂I₂

Diiodomethane

1277

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1278

CH₃MgBr

Methyl Magnesium Bromide

1279

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1280

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1281

C₂H₃Br

vinyl bromide

¹A^'

C_s

1282

C₂H₃I

Vinyl iodide

1283

CH₂FOH

fluoromethanol

1284

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1285

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1286

CHClCH₃

1-chloroethyl radical

²A

C₁

1287

C₂H₅F

fluoroethane

¹A^'

C_s

1288

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1289

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1290

C₂H₅I

Ethyl iodide

1291

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1292

XeF₂

Xenon difluoride

1293

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1294

C₄

Carbon tetramer

³Σ_g

D_∞h

1295

C₄

Carbon tetramer

1296

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1297

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1298

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1299

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1300

C₄H₄

cyclobutadiene

¹A_g

D_2h

1301

C₄H₄

Tetrahedrane

1302

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1303

C₄H₆

1-Methylcyclopropene

¹A

C₁

1304

C₄H₆

Cyclobutene

¹A₁

C_2v

1305

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1306

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1307

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1308

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1309

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1310

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1311

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1312

C₄H₈

methylcyclopropane

¹A^'

C_s

1313

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1314

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1315

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1316

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1317

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1318

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1319

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1320

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1321

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1322

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1323

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1324

Li₃N

trilithium nitride

¹A^'

D_3h

1325

Li₃N

trilithium nitride

¹A₁

C_3v

1326

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1327

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1328

P₄

Phosphorus tetramer

¹A₁

T_d

1329

As₄

Arsenic tetramer

¹A₁

T_d

1330

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1331

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1332

H₂CNCN

cyanamide, methylene

1333

HNCCNH

Ethenediimine

1334

C₃H₃N

acrylonitrile

¹A^'

C_s

1335

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1336

CH₃N₃

methyl azide

¹A^'

C_s

1337

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1338

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1339

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1340

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1341

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1342

CH₅N₃

Guanidine

¹A

C₁

1343

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1344

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1345

H₂NCHCHNH₂

diaminoethylene

1346

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1347

CH₆N₃⁺

guanidinium

¹A₁

D₃

1348

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1349

CH₇N₃

triaminomethane

1350

C₄H₈

cyclobutane

¹A₁

D_2d

1351

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1352

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1353

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1354

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1355

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1356

N(SiH₃)₃

trisilylamine

1357

(CH₃)₃NH⁺

protonated trimethyl amine

1358

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1359

Na₂O₂

disodium dioxide

1360

K₂O₂

dipotassium dioxide

1361

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1362

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1363

ONNO

NO dimer

¹A_g

trans C2H

1364

ONNO

NO dimer

¹A₁

cis C2V

1365

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1366

CO₃^--

carbonate

¹A₁^'

D_3h

1367

CS₃^--

Carbonotrithioate

1368

NO₃

Nitrogen trioxide

²B₂

one short, two long

1369

NO₃^-

nitrate anion

¹A₁^'

D_3h

1370

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1371

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1372

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1373

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1374

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1375

SO₃^--

Sulfate dianion

1376

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1377

SeO₃

selenium trioxide

¹A₁^'

D_3h

1378

S₄

Sulfur tetramer

1379

S₄

Sulfur tetramer

1380

S₄

Sulfur tetramer

1381

TeO₃

Tellurium trioxide

1382

HCO₃^-

bicarbonate anion

1383

HNO₃

Nitric acid

¹A^'

C_s

1384

NH₂NO₂

nitramide

¹A^'

C_s

1385

C₃H₂O

Propadienal

1386

C₃H₂O

Propadienal

1387

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1388

H₂CO₃

Carbonic acid

¹A₁

C_2v

1389

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1390

H₂SO₃

Sulfurous acid

¹A^'

C_s

1391

C₂H₃NO

Nitrosoethylene

1392

CH₃NCO

methylisocyante

1393

HOCH₂CN

cyanomethanol

1394

CH₃COO^-

acetate anion

¹A^'

eclipsed

1395

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1396

CH₃ONO

Methyl nitrite

¹A^'

C₁

1397

NH₂COOH

Carbamic acid

¹A^'

C_s

1398

NH₂COOH

Carbamic acid

¹A

C₁

1399

H₃BO₃

Boric acid

¹A^'

C_3h

1400

H₃AlO₃

Aluminum hydroxide

1401

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1402

C₃H₄O

allenol

¹A^'

C_s

1403

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1404

CH₂CHCHO

Acrolein

¹A^'

C_s

1405

CH₂CHCHO

Acrolein

1406

NH₂CONH₂

Urea

¹A

C₂

1407

NH₂CONH₂

Urea

¹A^'

C_s

1408

NH₂CONH₂

Urea

¹A₁

C_2v

1409

NH₂CSNH₂

Thiourea

¹A

C₂

1410

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1411

CH₃COOH

Acetic acid

¹A^'

C_s

1412

CH₃OCHO

methyl formate

¹A^'

C_s

1413

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1414

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1415

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1416

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1417

CH₂C(OH)NH₂

1-amino vinyl alchohol

1418

CH₃C(OH)=NH

Ethaninidic acid

1419

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1420

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1421

CH₃CONH₂

Acetamide

¹A^'

C₁

1422

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1423

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1424

CH₃CSNH₂

Ethanethioamide

1425

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1426

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1427

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1428

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1429

C₃H₅OH

Cyclopropanol

¹A

C₁

1430

C₃H₆O

2-Propen-1-ol

¹A

C₁

1431

C₃H₆O

Acetone enol

¹A^'

C_s

1432

C₃H₆O

Oxetane

¹A₁

C_2v

1433

C₃H₆O

Oxetane

¹A^'

C_s

1434

C₃H₆O

Propylene oxide

¹A

C₁

1435

CH₃CH₂CHO

Propanal

¹A^'

C_s

1436

CH₃COCH₃

Acetone

¹A₁

C_2v

1437

CH₃COCH₃^-

acetone anion

²A^'

C_s

1438

C₃H₆S

Thietane

¹A^'

C_s

1439

C₃H₆S

Thiirane, methyl-

¹A

C₁

1440

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1441

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1442

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1443

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1444

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1445

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1446

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1447

C₃H₇OH

1-Propanol

¹A^'

C_s

1448

C₃H₇OH

1-Propanol

1449

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1450

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1451

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1452

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1453

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1454

Li₂F₂

Lithium fluoride dimer

1455

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1456

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1457

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1458

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1459

FNO₂

Nitryl fluoride

¹A₁

C_2v

1460

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1461

ClNO₂

Nitryl chloride

¹A₁

C_2v

1462

ClONO

chlorine nitrite

¹A^'

CS cis

1463

BrONO

Bromine nitrite

¹A^'

CS trans

1464

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1465

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1466

CF₂O

Carbonic difluoride

¹A₁

C_2v

1467

CF₂O⁺

Carbonic difluoride cation

1468

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1469

CCl₂O

Phosgene

¹A₁

C_2v

1470

Cl₂CS

Thiophosgene

¹A₁

C_2v

1471

COBr₂

Carbonic dibromide

¹A₁

C_2v

1472

BF₃

Borane, trifluoro-

¹A^'

D_3h

1473

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1474

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1475

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1476

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1477

BF₃⁺

boron trifluoride cation

1478

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1479

BClF₂

Chlorodifluoroborane

1480

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1481

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1482

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1483

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1484

BCl₃⁺

Boron Trichloride cation

1485

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1486

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1487

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1488

BBr₃

Boron tribromide

¹A₁^'

D_3h

1489

ClO₃^-

chlorate anion

¹A₁

C_3v

1490

CF₃

Trifluoromethyl radical

²A₁

C_3v

1491

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1492

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1493

CF₂Cl

difluorochloromethyl radical

1494

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1495

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1496

CFCl₂

dichlorofluoromethyl radical

1497

CCl₃

Trichloromethyl radical

²A₁

C₃

1498

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1499

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1500

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1501

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1502

CBr₃

tribromomethyl radical

1503

FOOF

Perfluoroperoxide

¹A

C₂

1504

ClO₂F

Chloryl fluoride

¹A^'

C_s

1505

F₂SO

Thionyl Fluoride

¹A^'

C_s

1506

ClOOCl

Dichlorine dioxide

¹A

C₂

1507

FSSF

Difluorodisulfane

¹A

C₂

1508

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1509

SOCl₂

thionyl chloride

¹A^'

C_s

1510

SSCl₂

Thiothionyl chloride

1511

SeOCl₂

selenium oxychloride

¹A^'

C_s

1512

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1513

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1514

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1515

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1516

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1517

NCl₃

nitrogen trichloride

¹A₁

C_3v

1518

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1519

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1520

SbF₃

Antimony Trifluoride

1521

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1522

SbCl₃

Antimony Trichloride

1523

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1524

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1525

NI₃

Nitrogen triiodide

1526

PI₃

Phosphorus triiodide

1527

ClSSCl

Disulfur dichloride

¹A

C₂

1528

SF₃

Sulfur trifluoride

²A^'

C_s

1529

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1530

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1531

IF₃

iodone trifluoride

1532

HClO₃

Chloric Acid

¹A^'

C_s

1533

HClO₃

Chloric Acid

¹A

C₁

1534

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1535

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1536

SiHF₃

trifluorosilane

1537

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1538

CDCl₃

trichloromethane-d

¹A₁

C_3v

1539

CHCl₃

Chloroform

¹A₁

C_3v

1540

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1541

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1542

CHFClBr

fluorochlorobromomethane

¹A

C₁

1543

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1544

CHF₂I

difluoroiodomethane

1545

CHBr₂F

dibromofluoromethane

1546

CHFClI

fluorochloroiodomethane

1547

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1548

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1549

AsF₃H⁺

Arsenic trifluoride, protonated

1550

C₂H₂F₂

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

¹A_g

C_2h

1551

C₂H₂F₂

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

¹A₁

C_2v

1552

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1553

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1554

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1555

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1556

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1557

CHClCHCl

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

¹A_g

C_2h

1558

CHClCHCl

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

¹A₁

C_2v

1559

CHBrCHBr

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

1560

CHBrCHBr

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

1561

CH₃COF

Acetyl fluoride

¹A^'

NULL

1562

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1563

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1564

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1565

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1566

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1567

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1568

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1569

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1570

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1571

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1572

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1573

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1574

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1575

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1576

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1577

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1578

CH₂CHCH₂F

Allyl Fluoride

1579

CH₂CHCH₂F

Allyl Fluoride

1580

CH₃CHCHF

trans-1-Fluoro-1-propene

1581

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1582

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1583

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1584

CH₂FCH₂OH

2-fluoroethanol

1585

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1586

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1587

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1588

CH₂FCH₂CH₃

1-Fluoropropane

1589

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1590

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1591

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1592

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1593

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1594

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1595

B₅H₉

pentaborane9

1596

C₅H₄

pentatetraene

1597

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1598

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1599

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1600

C₅H₆

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

¹A^'

C_s

1601

C₅H₆

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

¹A^'

C_s

1602

C₅H₆

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

¹A^'

C_s

1603

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1604

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1605

C₅H₆

Propellane

¹A₁

D_3h

1606

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1607

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1608

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1609

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1610

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1611

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1612

C₅H₈

1,4-Pentadiene

¹A

C₂

1613

C₅H₈

1-pentyne

¹A^'

C_s

1614

C₅H₈

2,3-Pentadiene

¹A

C₁

1615

C₅H₈

Bicyclo[1.1.1]pentane

1616

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1617

C₅H₈

Cyclopentene

¹A^'

C_s

1618

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1619

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1620

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1621

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1622

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1623

C₅H₁₀

Cyclopentane

¹A

C₁

1624

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1625

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1626

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1627

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1628

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1629

C₅H₁₂

Pentane

¹A₁

C_2v

1630

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1631

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1632

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1633

C₃H₂N₂

Malononitrile

¹A₁

C_s

1634

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1635

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1636

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1637

C₄H₄N

pyrrolide radical

²A₂

C_2v

1638

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1639

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1640

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1641

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1642

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1643

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1644

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1645

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1646

C₄H₅N

Pyrrole

¹A₁

C_2v

1647

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1648

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1649

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1650

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1651

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1652

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1653

C₅H₈

Spiropentane

¹A₁

D_2d

1654

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1655

C₄H₉N

Pyrrolidine

¹A^'

C_s

1656

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1657

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1658

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1659

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1660

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1661

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1662

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1663

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1664

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1665

B₂O₃

diboron trioxide

1666

B₂O₃

diboron trioxide

1667

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1668

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1669

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1670

CaCO₃

Calcium Carbonate

¹A^'

C_s

1671

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1672

PO₄^---

phosphate

¹A₁

T_d

1673

SO₄^--

sulfate

¹A₁

T_d

1674

HOONO₂

peroxy nitric acid

¹A

C₁

1675

HSO₄^-

bisulfate anion

¹A^'

C_s

1676

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1677

CHOCOOH

oxo acetic acid

¹A^'

C_s

1678

CHOOCHO

diformyl ether

1679

H₂SO₄

Sulfuric acid

¹A

C₁

1680

H₂SeO₄

Selenic acid

¹A

C₂

1681

C₃H₃NO

Isoxazole

¹A^'

C_s

1682

C₃H₃NO

Oxazole

¹A^'

C_s

1683

C₃H₃NS

Thiazole

1684

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1685

H₃PO₄

Phosphoric Acid

¹A

C₃

1686

C₄H₄O

Furan

¹A₁

C₂

1687

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1688

C₄H₄S

Thiophene

¹A₁

C_2v

1689

C₄H₄Se

selenophene

1690

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1691

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1692

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1693

C₃H₄O₂

propanedial

¹A

C₁

1694

C₃H₄O₂

propenalol

¹A^'

C_s

1695

HOCHCCHOH

allenediol

¹A

C₂

1696

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1697

C₂H₄O₃

trioxolane124

¹A

C₂

1698

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1699

CH₂CHCONH₂

Acrylamide

¹A

C_s

1700

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1701

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1702

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1703

H₂NCH₂COOH

Glycine

¹A^'

C_s

1704

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1705

C₄H₆O

cis-2-butenal

¹A

C_s

1706

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1707

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1708

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1709

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1710

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1711

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1712

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1713

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1714

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1715

CH₂CHSCHCH₂

Divinyl sulfide

1716

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1717

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1718

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1719

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1720

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1721

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1722

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1723

C₃H₇NO

dimethylformamide

¹A^'

C_s

1724

C₃H₇NO

Propanamide

¹A^'

C₁

1725

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1726

C₄H₈O

Cyclobutanol

¹A^'

C₁

1727

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1728

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1729

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1730

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1731

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1732

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1733

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1734

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1735

C₃H₈O₂

Propylene glycol

¹A

C₁

1736

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1737

C₄H₁₀O

1-Butanol

¹A^'

C_s

1738

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1739

C₄H₁₀O

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

¹A

C₁

1740

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1741

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1742

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1743

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1744

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1745

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1746

C₄H₉SH

1-Butanethiol

1747

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1748

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1749

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1750

FNO₃

Fluorine nitrate

¹A^'

C_s

1751

ClONO₂

Chlorine nitrate

¹A^'

C_s

1752

BrONO₂

Bromine nitrate

¹A^'

C_s

1753

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1754

ClO₄^-

perchlorate anion

¹A₁

T_d

1755

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1756

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1757

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1758

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1759

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1760

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1761

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1762

CF₄

Carbon tetrafluoride

¹A₁

T_d

1763

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1764

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1765

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1766

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1767

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1768

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1769

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1770

CCl₄

Carbon tetrachloride

¹A₁

T_d

1771

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1772

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1773

CBrCl₂F

bromodichlorofluoromethane

1774

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1775

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1776

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1777

CBr₂ClF

dibromochlorofluoromethane

1778

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1779

CCl₃I

trichloroiodomethane

1780

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1781

CFClBrI

fluorochlorobromoiodomethane

1782

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1783

CF₂I₂

difluorodiiodomethane

1784

CBr₄

Carbon tetrabromide

¹A₁

T_d

1785

CCl₂I₂

dichlorodiiodomethane

1786

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1787

GeBr₄

Germanium tetrabromide

1788

CI₄

tetraiodomethane

1789

SiI₄

silicon tetraiodide

1790

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1791

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1792

SeF₄

Selenium tetrafluoride

1793

SCl₄

Sulfur tetrachloride

1794

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1795

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1796

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1797

HClO₄

perchloric acid

¹A

C_s

1798

HSO₃F

Fluorosulfonic acid

¹A

C₁

1799

CF₃OH

trifluoromethanol

¹A^'

C_s

1800

CH₂ClCCCl

1,3-dichloropropyne

1801

CHCl₂CCH

3,3-dichloropropyne

1802

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1803

CHCl₂CHO

dichloroacetaldehyde

1804

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1805

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1806

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1807

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1808

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1809

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1810

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1811

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1812

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1813

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1814

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1815

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1816

CH₂FCH₂CH₂F

1,3-difluoropropane

1817

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1818

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1819

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1820

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1821

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1822

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1823

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1824

CH₃CClCHCH₃

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

¹A^'

C_s

1825

CH₃CClCHCH₃

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

¹A^'

C_s

1826

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1827

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1828

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1829

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1830

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1831

XeF₄

Xenon tetrafluoride

1832

C₂H₂N₂O

Furazan

1833

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1834

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1835

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1836

C₆H₄

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

¹A_g

C_s

1837

C₆H₄

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

¹A₁

C_2v

1838

C₆H₄

Benzyne

¹A₁

C_2v

1839

C₆H₅

phenyl

²A₁

C_2v

1840

C₆H₅^-

phenyl anion

¹A₁

C_2v

1841

C₆H₆

Prismane

1842

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1843

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1844

C₆H₆

Benzene

¹A_1g

D_6h

1845

C₆H₆

Benzvalene

¹A₁

C_2v

1846

C₆H₆

Dewar Benzene

1847

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1848

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1849

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1850

C₆H₈

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

¹A_g

C_s

1851

C₆H₈

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

¹A^'

C_2h

1852

C₆H₈

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

¹A₁

C_2v

1853

C₆H₈

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

¹A₁

C_2v

1854

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1855

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1856

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1857

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1858

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1859

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1860

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1861

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1862

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1863

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1864

C₆H₁₀

1-Hexyne

¹A^'

C_s

1865

C₆H₁₀

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

¹A_g

C_2h

1866

C₆H₁₀

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

¹A^'

C_s

1867

C₆H₁₀

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

¹A^'

C_s

1868

C₆H₁₀

2-Hexyne

¹A^'

C₁

1869

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1870

C₆H₁₀

cyclohexene

¹A

C₂

1871

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1872

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1873

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1874

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1875

C₆H₁₂

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

¹A^'

C_s

1876

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1877

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1878

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1879

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1880

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1881

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1882

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1883

C₆H₁₂

3-methylenepentane

¹A

C₁

1884

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1885

C₆H₁₂

Cyclohexane

¹A

twist boat

1886

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1887

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1888

C₆H₁₂

hex-1-ene

¹A^'

C_s

1889

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1890

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1891

C₆H₁₄

Hexane

¹A_g

C_2h

1892

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1893

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1894

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1895

N₃P₃

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

1896

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1897

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1898

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1899

CH₃N₅

5-Aminotetrazole

¹A

C₁

1900

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1901

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1902

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1903

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1904

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1905

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1906

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1907

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1908

C₅H₅N

Pyridine

¹A₁

C_2v

1909

B₃N₃H₆

borazine

¹A₁^'

D_3h

1910

C₆H₆

Fulvene

¹A₁

C_2v

1911

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1912

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1913

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1914

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1915

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1916

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1917

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1918

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1919

C₅H₉N

Pentanenitrile

¹A^'

C_s

1920

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1921

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1922

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1923

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1924

C₅H₁₁N

Piperidine

¹A^'

NH axial

1925

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1926

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1927

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1928

C₂O₄^--

oxalate anion

¹A₁

D_2d

1929

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1930

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1931

C₃H₂O₃

vinylene carbonate

1932

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1933

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1934

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1935

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1936

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1937

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1938

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1939

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1940

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1941

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1942

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1943

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1944

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1945

C₄H₅NS

4-Methylthiazole

¹A

C₁

1946

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1947

C₅H₆O

2H-Pyran

1948

C₅H₆O

2-methylfuran

¹A^'

C_s

1949

C₅H₆O

3-Methylfuran

¹A^'

C_s

1950

C₅H₆O

Pentadienal

1951

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1952

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1953

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1954

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1955

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1956

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1957

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1958

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1959

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1960

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1961

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_G

C_i

1962

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1963

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1964

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1965

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1966

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1967

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1968

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1969

C₄H₇NO

Methacrylamide

¹A

C₁

1970

C₄H₇NO

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

¹A^'

C₁

1971

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1972

C₃H₇ONO

Propyl nitrite

¹A

C₁

1973

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1974

NH₂COOC₂H₅

Urethane

¹A

C₁

1975

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1976

C₅H₈O

Cyclopentanone

¹A

C₂

1977

C₅H₈O

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

¹A

C₁

1978

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1979

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1980

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1981

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1982

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1983

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1984

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1985

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1986

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1987

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1988

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1989

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1990

C₄H₉NO

Butanamide

¹A

C₁

1991

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1992

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1993

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1994

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1995

C₅H₁₀O

2-Pentanone

¹A

C₁

1996

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1997

C₅H₁₀O

Cyclopentanol

¹A

C₁

1998

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1999

C₅H₁₀O

Pentanal

¹A^'

C₁

2000

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2001

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2002

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2003

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2004

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2005

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2006

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2007

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2008

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2009

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2010

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2011

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2012

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2013

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2014

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2015

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2016

C₅H₁₂O

2-Pentanol

¹A

C₁

2017

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2018

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2019

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2020

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2021

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2022

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2023

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2024

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2025

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2026

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2027

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2028

C₅H₁₂S

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

¹A^'

C₁

2029

C₄F₂

difluorobutadiyne

2030

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2031

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2032

B₂F₄

Diboron tetrafluoride

¹A

D₂

2033

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2034

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2035

C₂ClF₃

Ethene, chlorotrifluoro-

2036

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2037

CFClCClF

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

¹A_G

C_2h

2038

CFClCFCl

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

¹A₁

C_2v

2039

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2040

C₂Br₄

tetrabromoethene

2041

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2042

SiF₅^-

silicon pentafluoride anion

2043

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2044

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2045

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2046

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2047

SF₅

Sulfur pentafluoride

²A₁

C_4v

2048

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2049

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2050

IF₅

pentafluoroiodine

2051

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2052

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2053

CHFClCHClF

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

¹A_G

C_i

2054

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2055

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2056

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2057

CHFClCHFCl

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

¹A

C₂

2058

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2059

CHCl₂CHCl₂

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

2060

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2061

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2062

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2063

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2064

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2065

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2066

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2067

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2068

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2069

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2070

C₄H₈Cl₂

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

¹A_g

C_i

2071

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2072

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2073

C₄H₈O₂

Butanoic acid

¹A

C₁

2074

C₆H₅CH₂

benzyl radical

²B₁

C_s

2075

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2076

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2077

C₇H₈

Norbornadiene

¹A₁

C_2v

2078

C₇H₁₂

Norbornane

¹A₁

C_2v

2079

C₇H₁₄

cycloheptane

¹A

C₂

2080

C₇H₁₆

2-methylhexane

¹A

C₁

2081

C₇H₁₆

3-methylhexane

¹A

C₁

2082

CH(CN)₃

tricyanomethane

2083

HN=C=C(CN)₂

Dicyanoketenimine

2084

C₆H₅NH₂

aniline

¹A^'

C_s

2085

C₆H₁₃N

cyclohexanamine

¹A

C₁

2086

C₆H₁₅N

triethylamine

¹A

C₃

2087

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2088

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2089

C₅H₄O₂

furfural

¹A^'

OCCO cis

2090

C₅H₄O₂

furfural

¹A^'

OCCO trans

2091

C₆H₅OH

phenol

¹A^'

C_s

2092

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2093

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2094

C₅H₈O₂

Acetylacetone

¹A

C₂

2095

C₇H₁₀

Norbornene

2096

C₆H₁₂O

Oxepane

2097

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2098

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2099

F₂CCCF₂

tetrafluoroallene

2100

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2101

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2102

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2103

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2104

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2105

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2106

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2107

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2108

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2109

C₆H₅Br

bromobenzene

¹A₁

C_2v

2110

C₈H₆

Calicene

¹A₁

C_2v

2111

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2112

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2113

C₈H₆

Pentalene

¹A_g

C_2h

2114

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2115

C₈H₈

cubane

¹A_1G

O_h

2116

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2117

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2118

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2119

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2120

C₈H₁₆

cyclooctane

¹A₁

D_4d

2121

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2122

C₈H₁₈

Octane

¹A_G

C_2h

2123

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2124

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2125

S₄N₄

Tetrasulfur tetranitride

2126

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2127

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2128

C₆H₅OCH₃

Anisole

¹A^'

C_s

2129

C₅H₉NO₂

Proline

¹A

C₁

2130

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2131

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2132

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2133

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2134

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2135

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2136

CF₂ClCF₂Cl

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

¹A_g

C_2h

2137

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2138

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2139

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2140

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2141

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2142

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2143

C₆H₄Cl₂

1,4-dichlorobenzene

2144

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2145

C₉H₈

Indene

¹A^'

C_s

2146

C₉H₈

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

¹A₁

D_2d

2147

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2148

C₉H₂₀

Nonane

¹A₁

C_2v

2149

C(CN)₄

tetracyanomethane

¹A₁

T_d

2150

C₅H₄N₄

purine

¹A

C_s

2151

C₈H₇N

Indole

¹A^'

C_s

2152

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2153

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2154

C₆H₅COOH

benzoic acid

¹A^'

C_s

2155

CH₃COC₆H₅

acetophenone

¹A

C₁

2156

C₃Cl₃N₃

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

¹A₁^'

D_3h

2157

C₃F₆

hexafluoropropene

2158

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2159

C₈H₁₈O

1-Octanol

2160

C₁₀H₈

Azulene

¹A₁

C_2v

2161

C₁₀H₈

naphthalene

¹A_g

D_2h

2162

C₁₀H₁₀

bullvalene

2163

C₁₀H₁₆

adamantane

¹A₁

T_d

2164

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2165

C₁₀H₂₂

Decane

¹A_G

C_2h

2166

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2167

C₄F₆

perfluorobutadiene

¹A

C₂

2168

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2169

C₃F₈

perfluoropropane

¹A₁

C_2v

2170

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2171

C₁₂H₈

biphenylene

¹A_g

D_2h

2172

C₁₂H₁₀

biphenyl

¹A

D₂

2173

C₁₂H₁₀

Heptalene

¹A

C₂

2174

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2175

S₂F₁₀

disulphur decafluoride

2176

C₁₃H₁₀

Fluorene

2177

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2178

C₁₄H₁₄

Bibenzyl

¹A

C₂

2179

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2180

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2181

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2182

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2183

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2184

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	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	AlH	aluminum monohydride	alh
8	AlH₂	aluminum dihydride	alh2
9	Ti^-	Titanium atom anion	ti-
10	Ti⁺	Titanium atom cation	ti+
11	Cr	Chromium atom	cr
12	Mn	Manganese atom	mn
13	I	Iodine atom	iodine
14	HI	Hydrogen iodide	hi
15	HI⁺	Hydrogen iodide cation	hi+
16	H₂I⁺	Iodonium	h2i+
17	Ne^-	Neon atom anion	ne-
18	Ar^-	Argon atom anion	ar-
19	Fe	Iron atom	fe
20	Co	Cobalt atom	cobalt
21	Ni	Nickel atom	ni
22	Cu₂	Copper diatomic	cu2
23	Mg₂^-	magnesium diatomic anion	mg2-
24	Al₂	Aluminum diatomic	al2
25	CuCH₃	monomethyl copper	cuch3
26	ZnCH₃	Zinc monomethyl	znch3
27	SiN	Silicon nitride	sin
28	TiN	Titanium mononitride	tin
29	SbN	Antimony nitride	sbn
30	HCP	Phosphaethyne	hcp
31	HPO	Hydrogen phosphorus oxide	hpo
32	NaO⁺	sodium oxide cation	nao+
33	CuO	Copper Monoxide	cuo
34	BeS	beryllium sulfide	bes
35	MgS	magnesium sulfide	mgs
36	CS	carbon monosulfide	cs
37	H₂ONH₃	Water Ammonia Dimer	h2onh3
38	KF	Potassium Fluoride	kf
39	KCl	Potassium Chloride	kcl
40	CuF	Copper monofluoride	cuf
41	CuCl	Copper monochloride	cucl
42	KBr	Potassium Bromide	kbr
43	KI	Potassium Iodide	ki
44	ZnF^-	Zinc monofluoride anion	znf-
45	ZnF⁺	Zinc monofluoride cation	znf+
46	BCl	boron monochloride	bcl
47	CCl	carbon monochloride	ccl
48	PF	phosphorus monofluoride	pf
49	PCl	phosphorus chloride	pcl
50	SbF	Antimony monofluoride	sbf
51	SbCl	Antimony monochloride	sbcl
52	ClF^-	clorine monofluoride anion	clf-
53	IF	Iodine monofluoride	if
54	ICl	Iodine monochloride	icl
55	IBr	Iodine monobromide	ibr
56	I₂	Iodine diatomic	i2
57	FHF	Hydrogen difluoride	fhf
58	CH₃I	methyl iodide	ch3i
59	Zn(CH₃)₂	dimethyl zinc	dmz
60	CuCN	Copper cyanide	cucn
61	HCNN	diazomethyl radical	hcnn
62	NH₂BHNH₂	diaminoborane	nh2bhnh2
63	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
64	BO₂	Boron dioxide	bo2
65	CS₂H⁺	Carbon disulfide, protonated	cs2h+
66	HNNO	nitrosoazane	hnno
67	CH₃CO^-	Acetyl anion	ch3co-
68	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
69	H₂OH₂CO	water formaldehyde dimer	h2oh2co
70	CH₃OHH₂O	methanol water dimer	ch3ohh2o
71	H₂OCH₃OH	water methanol dimer	h2och3oh
72	ZnCl₂	Zinc dichloride	zncl2
73	CH₂CHF⁺	fluoroethene cation	ch2chf+
74	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
75	B(CH₃)₃	trimethylborane	bme3
76	SiH(CH₃)₃	trimethylsilane	trimsi
77	C₃H₇N	Azetidine	azet
78	C₂H₈N₂	Ethylenediamine	ethdiam
79	As(CH₃)₃	trimethyl arsine	tmas
80	Li₂O₂	dilithium dioxide	li2o2
81	HSO₃	Hydroxysulfonyl radical	hso3
82	C₂H₂CO	cyclopropenone	c2h2co
83	HCCCHO	2-propynal	hcccho
84	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
85	H₂CS₃	thiocarbonic acid	h2cs3
86	C₃H₄O	2-Propyn-1-ol	c107197
87	C₃H₄O	Methylketene	c6004440
88	NH₂CONH₂⁺	Urea cation	urea+
89	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
90	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
91	HCOOHH₂O	Formic acid water dimer	hcoohh2o
92	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
93	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
94	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
95	Na₂F₂	Sodium Fluoride Dimer	na2f2
96	AlBr₃	Aluminum Bromide	albr3
97	ClO₃	Chlorine trioxide	clo3
98	BrO₃^-	Bromate anion	bro3-
99	AsBr₃	Arsenic tribromide	asbr3
100	BrF₃	Bromine trifluoride	brf3
101	CHCl₂I	dichloroiodomethane	chcl2i
102	CHBr₃	bromoform	chbr3
103	CHI₃	Iodoform	chi3
104	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
105	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
106	CH₂CFCH₃	2-fluoropropene	2fpro
107	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
108	C₅H₇	1,3-pentadienyl radical	pdyl
109	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
110	C₂H₃N₃	1H-1,2,4-Triazole	c288880
111	C₄H₅N	2H-pyrrole	pyrrole2
112	C₄H₅N	3H-pyrrole	pyrrole3
113	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
114	C₃H₆N₂	3-Aminopropionitrile	c151188
115	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
116	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
117	C₄H₄O⁺	Furan cation	furan+
118	C₄H₈O	Furan, tetrahydro-	thf
119	C₄H₁₀O⁺	1-Butanol cation	butanol1+
120	CCl₄⁺	Carbon tetrachloride cation	ccl4+
121	CF₃I	trifluoroiodomethane	cf3i
122	CBr₃I	tribromoiododmethane	cbr3i
123	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
124	CHClCCHCl	1,3-dichloroallene	chclcchcl
125	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
126	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
127	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
128	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
129	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
130	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
131	C₄H₉F	1-fluorobutane	butaf1
132	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
133	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
134	C₆H₆⁺	Benzene cation	c6h6+
135	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
136	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
137	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
138	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
139	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
140	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
141	C₅H₅N	E-2,4-pentadienenitrile	bdcn
142	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
143	Li₂CO₃	Lithium Carbonate	li2co3
144	C₄H₄O₂	2(5H)-Furanone	furanone
145	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
146	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
147	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
148	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
149	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
150	CH₃CH(NH₂)COOH	Alanine	alanine
151	CH₃NHCH₂COOH	Sarcosine	sarcosine
152	NH₂CH₂CH₂COOH	β–alanine	betaalanine
153	C₅H₁₂O	3-Pentanol	pentan3ol
154	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
155	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
156	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
157	C₂FCl₃	fluorotrichloroethene	c2fcl3
158	SbCl₅	Antimony pentachloride	sbcl5
159	BrF₅	bromine pentafluoride	brf5
160	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
161	C₆H₅CH₃	toluene	toluene
162	C₇H₈	cycloheptatriene	cht
163	C₇H₈	Quadricyclane	qucy
164	C₇H₁₆	heptane	heptane
165	C₆H₇N	2-Methylpyridine	mp
166	N₂O₅	Dinitrogen pentoxide	n2o5
167	C₅H₅NO	2(1H)-Pyridinone	c72762006
168	C₅H₅NO	2(3H)-Pyridinone	c9000048
169	C₅H₅NO	2(5H)-Pyridinone	c9000037
170	C₅H₅NO	2-Pyridinol	c109104
171	C₅H₅NO	3(2H)-Pyridinone	c9000004
172	C₅H₅NO	3(4H)-Pyridinone	c9000026
173	C₅H₅NO	3(6H)-Pyridinone	c9000015
174	C₅H₅NO	3-Pyridinol	c109002
175	C₅H₅NO	4(1H)-Pryidinone	c9000060
176	C₅H₅NO	4(3H)-Pryidinone	c9000059
177	C₅H₅NO	4-Pyridinol	c626642
178	C₆H₆O	2,4-Cyclohexadienone	c24599573
179	C₆H₅SH	Benzenethiol	phsh
180	C₄H₈O₂S	Sulfolane	sulfolane
181	CH(C₂H₃)₃	trivinyl methane	tvm
182	C₆H₁₀O	cyclohexanone	chexo
183	C₆H₁₂O	hexanal	c6h12o
184	CF₃COCl	trifluoroacetyl chloride	cf3cocl
185	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
186	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
187	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
188	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
189	C₆H₅F	Fluorobenzene	bzf
190	CH₃C₆H₄CH₃	meta-xylene	mxylene
191	CH₃C₆H₄CH₃	paraxylene	pxylene
192	C₄O₄^--	squarate dianion	c4o4--
193	C₄H₄N₂O₂	Uracil	uracil
194	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
195	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
196	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
197	IF₇	Iodine heptafluoride	if7
198	C₆H₄F₂	metadifluorobenzene	mdfb
199	Fe(CO)₅	Iron pentacarbonyl	ipc
200	Fe(C₅H₅)₂	ferrocene	fecp2
201	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
202	C₁₂H₈	Acenaphthylene	acenaph
203	C₆F₆	hexafluorobenzene	c6f6
204	C₁₄H₁₀	Phenanthrene	phenanthrene
205	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

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

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-

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

C₂H₈N₂

Ethylenediamine

ethdiam

As(CH₃)₃

trimethyl arsine

tmas

Li₂O₂

dilithium dioxide

li2o2

HSO₃

Hydroxysulfonyl radical

hso3

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

Na₂F₂

Sodium Fluoride Dimer

na2f2

AlBr₃

Aluminum Bromide

albr3

ClO₃

Chlorine trioxide

clo3

BrO₃^-

Bromate anion

bro3-

AsBr₃

Arsenic tribromide

asbr3

100

BrF₃

Bromine trifluoride

brf3

101

CHCl₂I

dichloroiodomethane

chcl2i

102

CHBr₃

bromoform

chbr3

103

CHI₃

Iodoform

chi3

104

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

105

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

106

CH₂CFCH₃

2-fluoropropene

2fpro

107

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

108

C₅H₇

1,3-pentadienyl radical

pdyl

109

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

110

C₂H₃N₃

1H-1,2,4-Triazole

c288880

111

C₄H₅N

2H-pyrrole

pyrrole2

112

C₄H₅N

3H-pyrrole

pyrrole3

113

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

114

C₃H₆N₂

3-Aminopropionitrile

c151188

115

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

116

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

117

C₄H₄O⁺

Furan cation

furan+

118

C₄H₈O

Furan, tetrahydro-

thf

119

C₄H₁₀O⁺

1-Butanol cation

butanol1+

120

CCl₄⁺

Carbon tetrachloride cation

ccl4+

121

CF₃I

trifluoroiodomethane

cf3i

122

CBr₃I

tribromoiododmethane

cbr3i

123

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

124

CHClCCHCl

1,3-dichloroallene

chclcchcl

125

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

126

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

127

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

128

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

129

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

130

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

131

C₄H₉F

1-fluorobutane

butaf1

132

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

133

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

134

C₆H₆⁺

Benzene cation

c6h6+

135

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

136

C₆H₈

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

c30830207

137

C₆H₁₂

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

dmcb12t

138

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

139

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

140

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

141

C₅H₅N

E-2,4-pentadienenitrile

bdcn

142

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

143

Li₂CO₃

Lithium Carbonate

li2co3

144

C₄H₄O₂

2(5H)-Furanone

furanone

145

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

146

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

147

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

148

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

149

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

150

CH₃CH(NH₂)COOH

Alanine

alanine

151

CH₃NHCH₂COOH

Sarcosine

sarcosine

152

NH₂CH₂CH₂COOH

β–alanine

betaalanine

153

C₅H₁₂O

3-Pentanol

pentan3ol

154

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

155

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

156

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

157

C₂FCl₃

fluorotrichloroethene

c2fcl3

158

SbCl₅

Antimony pentachloride

sbcl5

159

BrF₅

bromine pentafluoride

brf5

160

C₄H₈Cl₂

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

c2211678

161

C₆H₅CH₃

toluene

162

C₇H₈

cycloheptatriene

cht

163

C₇H₈

Quadricyclane

qucy

164

C₇H₁₆

heptane

165

C₆H₇N

2-Methylpyridine

166

N₂O₅

Dinitrogen pentoxide

n2o5

167

C₅H₅NO

2(1H)-Pyridinone

c72762006

168

C₅H₅NO

2(3H)-Pyridinone

c9000048

169

C₅H₅NO

2(5H)-Pyridinone

c9000037

170

C₅H₅NO

2-Pyridinol

c109104

171

C₅H₅NO

3(2H)-Pyridinone

c9000004

172

C₅H₅NO

3(4H)-Pyridinone

c9000026

173

C₅H₅NO

3(6H)-Pyridinone

c9000015

174

C₅H₅NO

3-Pyridinol

c109002

175

C₅H₅NO

4(1H)-Pryidinone

c9000060

176

C₅H₅NO

4(3H)-Pryidinone

c9000059

177

C₅H₅NO

4-Pyridinol

c626642

178

C₆H₆O

2,4-Cyclohexadienone

c24599573

179

C₆H₅SH

Benzenethiol

phsh

180

C₄H₈O₂S

Sulfolane

sulfolane

181

CH(C₂H₃)₃

trivinyl methane

tvm

182

C₆H₁₀O

cyclohexanone

chexo

183

C₆H₁₂O

hexanal

c6h12o

184

CF₃COCl

trifluoroacetyl chloride

cf3cocl

185

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

186

CF₃CHCl₂

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

cf3chcl2

187

CHCl₂CClF₂

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

chcl2cclf2

188

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

189

C₆H₅F

Fluorobenzene

bzf

190

CH₃C₆H₄CH₃

meta-xylene

mxylene

191

CH₃C₆H₄CH₃

paraxylene

pxylene

192

C₄O₄^--

squarate dianion

c4o4--

193

C₄H₄N₂O₂

Uracil

uracil

194

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

195

CF₂ClCFCl₂

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

cf2clcfcl2

196

CF₃CCl₃

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

cf3ccl3

197

IF₇

Iodine heptafluoride

if7

198

C₆H₄F₂

metadifluorobenzene

mdfb

199

Fe(CO)₅

Iron pentacarbonyl

ipc

200

Fe(C₅H₅)₂

ferrocene

fecp2

201

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

202

C₁₂H₈

Acenaphthylene

acenaph

203

C₆F₆

hexafluorobenzene

c6f6

204

C₁₄H₁₀

Phenanthrene

phenanthrene

205

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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