CCCBDB List of Species with completed calculations

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List of which calculations are completed at PBEPBE /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	ScH₃	Scandium trihydride	¹A₁^'	D_3h
103	ScH₃	Scandium trihydride	¹A₁	C_3v
104	GaH₃	Gallium trihydride	¹A₁^'	D_3h
105	BH₄	borohydride	²B₂	C_2v
106	BH₄	borohydride	²B₂	D_2d
107	BH₄^-	borohydride anion	¹A₁	T_d
108	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
109	C	Carbon atom	³P₀	K_h
110	C	Carbon atom	³P₁	K_h
111	C^-	Carbon atom anion	⁴S	K_h
112	C^-	Carbon atom anion	²D	K_h
113	C⁺	Carbon atom cation	²P	K_h
114	Si	Silicon atom	³P	K_h
115	Si	Silicon atom	¹S	K_h
116	Si^-	Silicon atom anion	⁴S	K_h
117	Si⁺	Silicon atom cation	²P	K_h
118	Ti	Titanium atom	³F	K_h
119	Ge	Germanium atom	³P	K_h
120	Ge^-	Germanium anion	⁴S	K_h
121	Ge⁺	Germanium cation	²P	K_h
122	Sn	Tin atom
123	Sn⁺	Tin cation
124	CH	Methylidyne	²Π_1/2	C_∞v
125	CH	Methylidyne	⁴Σ^-	C_∞v
126	CH^-	methylidyne anion	³Σ	C_∞v
127	CH⁺	Methylidyne cation	¹Σ	C_∞v
128	SiH	Silylidyne	²Π	C_∞v
129	SiH^-	silicon monohydride anion	³Σ	C_∞v
130	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
131	GeH	germylidene	²Π	C_∞v
132	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
133	CH₂	Methylene	³B₁	C_2v
134	CH₂	Methylene	³Σ_G	D_∞h
135	CH₂	Methylene	¹A₁	C_2v
136	CH₂^-	methylene anion	²B₁	C_2v
137	CH₂⁺	methylene cation	²A₁	C_2v
138	CH₂⁺	methylene cation	²Π	D_∞h
139	SiH₂	silicon dihydride	¹A₁	C_2v
140	SiH₂	silicon dihydride	³B₁	C_2v
141	SiH₂^-	silicon dihydride anion	²B₁	C_2v
142	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
143	GeH₂	germylene	¹A₁	C_2v
144	GeH₂^-	germylene anion	²B₁	C_2v
145	CH₃	Methyl radical	²A₁	D_3h
146	CH₃^-	methyl anion	¹A₁	C_3v
147	CH₃⁺	methyl cation	¹A₁^'	D_3h
148	SiH₃	Silyl radical	²A₁	C_3v
149	SiH₃^-	Silyl anion	¹A₁	C_3v
150	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
151	GeH₃	Germyl radical	²A₁	C_3v
152	GeH₃⁺	germyl cation	¹A₁^'	D_3h
153	CD₄	methane-d4	¹A₁	T_d
154	CH₂D₂	methane-d2	¹A₁	C_2v
155	CH₃D	methane-d	¹A₁	C_3v
156	CH₄	Methane	¹A₁	T_d
157	CH₄^-	Methane anion	²A₁	T_d
158	CH₄^-	Methane anion	²A₁	C_3v
159	CH₄⁺	Methane cation	²B₁	C_2v
160	CH₄⁺	Methane cation	²T₂	T_d
161	CH₄⁺	Methane cation	²B₂	D_2d
162	CHD₃	methane-d3	¹A₁	C_3v
163	SiH₂D₂	silane-d2
164	SiH₄	Silane	¹A₁	T_d
165	GeH₄	Germane	¹A₁	T_d
166	SnH₄	Stannane
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N^-	Nitrogen atom anion	³S	K_h
170	N⁺	Nitrogen atom cation	³P	K_h
171	P	Phosphorus atom	⁴S	K_h
172	P^-	Phosphorus atom anion	³P	K_h
173	P⁺	Phosphorus atom cation	³P	K_h
174	V	Vanadium atom	⁴F	K_h
175	V⁺	Vanadium atom cation	⁵D	K_h
176	As	Arsenic atomic	⁴S	K_h
177	As^-	Arsenic anion	³P	K_h
178	As⁺	Arsenic cation	³P	K_h
179	Sb	Antimony atom
180	NH	Imidogen	³Σ^-	C_∞v
181	NH	Imidogen	¹Σ⁺	C_∞v
182	NH^-	Imidogen anion	²Π	C_∞v
183	NH⁺	imidogen cation	²Π	C_∞v
184	PH	phosphorus monohydride	³Σ^-	C_∞v
185	PH	phosphorus monohydride	¹Δ	C_∞v
186	PH^-	phosphorus monohydride anion	²Π	C_∞v
187	PH⁺	phosphorus monohydride cation	²Π	C_∞v
188	AsH	Arsenic monohydride	³Σ	C_∞v
189	AsH	Arsenic monohydride	¹Σ	C_∞v
190	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
191	SbH	Antimony monohydride
192	ND₂	Amidogen-d2	²B₁	C_2v
193	NH₂	Amino radical	²B₁	C_2v
194	NH₂^-	amino anion	¹A₁	C_2v
195	NH₂⁺	Amino cation	³B₁	C_2v
196	NH₂⁺	Amino cation	¹A₁	C_2v
197	PH₂	Phosphino radical	²B₁	C_2v
198	PH₂^-	Phosphino anion	¹A₁	C_2v
199	PH₂⁺	Phosphino cation	¹A₁	C_2v
200	AsH₂	Arsenic dihydride	²A₁	C_2v
201	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
202	ND₃	Ammonia-d3	¹A₁	C_3v
203	NH₃	Ammonia	¹A₁	C_3v
204	NH₃^-	Ammonia anion	²A₁	C_3v
205	NH₃⁺	ammonia cation	²A₂^"	D_3h
206	PH₃	Phosphine	¹A₁	C_3v
207	PH₃⁺	Phosphine cation	²A₁	C_3v
208	AsH₃	Arsine	¹A₁	C_3v
209	AsH₃⁺	Arsine cation	²A₁	C_3v
210	SbH₃	Stibine
211	AsH₄⁺	Arsonium
212	NH₄	Ammonium radical
213	NH₄⁺	ammonium cation	¹A₁	T_d
214	PH₄	Phosphoranyl radical
215	PH₄⁺	phosphonium cation
216	O	Oxygen atom	³S	K_h
217	O^-	Oxygen atom anion	²P	K_h
218	O⁺	Oxygen atom cation	⁴S	K_h
219	S	Sulfur atom	³P	K_h
220	S	Sulfur atom
221	S^-	Sulfur atom anion	²P	K_h
222	S⁺	Sulfur atom cation	⁴S	K_h
223	Se	Selenium atom	³P	K_h
224	Se^-	Selenium atom anion	²P	K_h
225	Se⁺	Selenium atom cation	⁴S	K_h
226	Te	Tellurium atom
227	Te⁺	Tellurium atom cation
228	DO	Hydroxyl-d	²Π	C_∞v
229	OH	Hydroxyl radical	²Π	C_∞v
230	OH^-	hydroxide anion	¹Σ	C_∞v
231	OH⁺	hydoxyl cation	³Σ	C_∞v
232	OH⁺	hydoxyl cation	¹Σ	C_∞v
233	DS	Mercapto-d	²Π	C_∞v
234	HS	Mercapto radical	²Π	C_∞v
235	HS^-	mercapto anion	¹Σ	C_∞v
236	HS⁺	sulfur monohydride cation	³Σ	C_∞v
237	CrH	Chromium hydride	⁶Σ	C_∞v
238	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
239	HSe	Selenium monohydride	²Π	C_∞v
240	HSe^-	selenium monohydride anion	¹Σ	C_∞v
241	HSe⁺	selenium monohydride cation	³Σ	C_∞v
242	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
243	TeH	Telluryl radical
244	D₂O	Deuterium oxide	¹A₁	C_2v
245	H₂O	Water	¹A₁	C_2v
246	H₂O^-	water anion	²A₁	C_2v
247	H₂O^-	water anion	²A^'	C_s
248	H₂O⁺	water cation	²B₁	C_2v
249	HDO	Water-d1	¹A₁	C_2v
250	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
251	H₂S	Hydrogen sulfide	¹A₁	C_2v
252	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
253	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
254	H₂Se	Hydrogen selenide	¹A₁	C_2v
255	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
256	H₂Te	Hydrogen Telluride
257	H₃O⁺	hydronium cation	¹A₁	C_3v
258	H₃S⁺	Sulfonium cation	¹A₁	C_3v
259	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
260	F	Fluorine atom	²P	K_h
261	F^-	Fluorine atom anion	¹S	K_h
262	F⁺	Fluorine atom cation	³S	K_h
263	F⁺	Fluorine atom cation	¹D	K_h
264	Cl	Chlorine atom	²P	K_h
265	Cl^-	Chlorine atom anion	¹S	K_h
266	Cl⁺	Chlorine atom cation	³P	K_h
267	Cl⁺	Chlorine atom cation	¹D	K_h
268	Br^-	Bromine atom anion	¹S	K_h
269	Br⁺	Bromine atom cation	³P	K_h
270	I^-	Iodine atom anion	¹S	K_h
271	I⁺	Iodine atom cation	³P	K_h
272	DF	Hydrofluoric acid-d	¹Σ	C_∞v
273	HF	Hydrogen fluoride	¹Σ	C_∞v
274	HF^-	hydrogen fluoride anion	²Σ	C_∞v
275	HF⁺	hydrogen fluoride cation	²Π	C_∞v
276	DCl	Hydrochloric acid-d	¹Σ	C_∞v
277	HCl	Hydrogen chloride	¹Σ	C_∞v
278	HCl^-	hydrogen chloride anion	²Σ	C_∞v
279	HCl⁺	hydrogen chloride cation	²Π	C_∞v
280	HBr	hydrogen bromide	¹Σ	C_∞v
281	HBr^-	hydrogen bromide anion	²Σ	C_∞v
282	HBr⁺	hydrogen bromide cation	²Π	C_∞v
283	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
284	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
285	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
286	Ne	Neon atom	¹S	K_h
287	Ne⁺	Neon atom cation	²P	K_h
288	Ar	Argon atom	¹S	K_h
289	Ar⁺	Argon atom cation	²P	K_h
290	Kr	Krypton atom	¹S	K_h
291	Kr⁺	Krypton cation	²P	K_h
292	Xe	Xenon atom	¹S	K_h
293	HeLi⁺	Helium Lithium cation
294	NeH	neon hydrogen	²Σ	C_∞v
295	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
296	ArH⁺	Argon hydride cation	¹Σ	C_∞v
297	KrH⁺	Protonated Krypton	¹Σ	C_∞v
298	XeH⁺	Xenon, protonated	¹Σ	C_∞v
299	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
300	Li₂	Lithium diatomic	¹Σ_g	D_∞v
301	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
302	Li₂⁺	lithium diatomic cation	²Σ_g	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	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
381	C₂H	Ethynyl radical	²Σ	C_∞v
382	C₂H^-	Ethynyl anion	¹Σ	C_∞v
383	C₂H⁺	Ethynyl cation	³Π	C_∞v
384	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
385	ZnCH₂	Zinc methylene	¹A^'	C_s
386	C₂H₂	Acetylene	¹Σ_g	D_∞h
387	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
388	C₂H₂⁺	acetylene cation
389	CCH₂	vinylidene	¹A₁	C_2v
390	CCH₂	vinylidene	³B₂	C_2v
391	H₂CC^-	vinylidene anion
392	HCCH^-	acetylene anion
393	HCCH^-	acetylene anion
394	Si₂H₂	disilyne
395	Si₂H₂	disilyne
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	CH₃Li	methyl lithium	¹A₁	C_3v
399	CH₂BH	methyleneborane	¹A₁	C_2v
400	C₂H₃	vinyl	²A^'	C_s
401	C₂H₃^-	vinyl anion	¹A^'	C_s
402	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
403	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
404	C₂H₄	Ethylene	¹A_g	D_2h
405	C₂H₄^-	Ethylene anion	²B_2g	D_2h
406	C₂H₄^-	Ethylene anion	²A_g	C_2h
407	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
408	C₂H₄⁺	Ethylene cation	²B₃	D₂
409	CH₃CH	methylmethylene	³A^"	C_s
410	CH₂SiH₂	silaethylene	¹A₁	C_2v
411	Si₂H₄	Disilene
412	Si₂H₄	Disilene
413	Si₂H₄	Disilene
414	CH₃BH₂	methylborane	¹A^'	C_s
415	C₂H₅	Ethyl radical	²A^'	C_s
416	C₂H₅^-	Ethyl anion	¹A^'	C_s
417	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
418	C₂H₅⁺	Ethyl cation	¹A^'	C_s
419	C₂H₆	Ethane	¹A_1g	D_3d
420	C₂H₆	Ethane	¹A₁^'	D_3h
421	C₂H₆⁺	ethane cation	²B_g	C_2h
422	C₂H₆⁺	ethane cation	²A_g	C_i
423	CH₃SiH₃	methyl silane	¹A₁	C₃
424	Si₂H₆	disilane	¹E_u	D_3d
425	GeH₃CH₃	methyl germane	¹A₁	C_3v
426	C₂H₇⁺	Ethane, protonated	¹A	C₂
427	LiN	Lithium Nitride	³Σ	C_∞v
428	LiN	Lithium Nitride	¹Σ	C_∞v
429	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
430	LiP	Lithium monophosphide
431	LiP	Lithium monophosphide
432	BeN	Beryllium mononitride	⁴Σ	C_∞v
433	BeN	Beryllium mononitride	²Π	C_∞v
434	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
435	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
436	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
437	MgN	Magnesium Nitride
438	MgN	Magnesium Nitride
439	BN^-	boron nitride anion	²Σ	C_∞v
440	AlN^-	aluminum mononitride anion	²Σ	C_∞v
441	AlN⁺	aluminum mononitride cation	²Π	C_∞v
442	BP	Boron monophosphide	³Π	C_∞v
443	BP	Boron monophosphide	¹Σ	C_∞v
444	AlP	Aluminum monophosphide	³Σ	C_∞v
445	AlP	Aluminum monophosphide	³Π	C_∞v
446	AlP	Aluminum monophosphide	¹Σ	C_∞v
447	GaN	Gallium mononitride	³Π	C_∞v
448	GaN	Gallium mononitride	¹Σ	C_∞v
449	GaP	Gallium monophosphide	³Σ	C_∞v
450	GaP	Gallium monophosphide	¹Σ	C_∞v
451	GaAs	Gallium arsenide	³Π
452	GaAs	Gallium arsenide	¹Σ
453	BN	boron nitride	³Π	C_∞v
454	BN	boron nitride	¹Σ	C_∞v
455	BN⁺	boron nitride cation	²Π	C_∞v
456	AlN	Aluminum nitride	³Π_i	C_∞v
457	AlN	Aluminum nitride	¹Σ	C_∞v
458	CN	Cyano radical	²Σ	C_∞v
459	CN^-	cyanide anion	¹Σ	C_∞v
460	CN⁺	Cyano cation	¹Σ	C_∞v
461	CP	Carbon monophosphide	²Σ	C_∞v
462	CP^-	carbon monophosphide anion	¹Σ	C_∞v
463	CP⁺	carbon monophosphide cation	³Σ	C_∞v
464	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
465	SiN^-	silicon mononitride anion	¹Σ	C_∞v
466	SiN⁺	silicon mononitride cation	³Π	C_∞v
467	SiP	Silicon monophosphide	²Π	C_∞v
468	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
469	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
470	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
471	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
472	N₂	Nitrogen diatomic
473	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
474	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
475	PN	Phosphorus mononitride	¹Σ	C_∞v
476	PN^-	phosphorus nitride anion	²Π	C_∞v
477	PN⁺	phosphorus nitride cation	²Π	C_∞v
478	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
479	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
480	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
481	AsN	Arsenic mononitride	¹Σ	C_∞v
482	AsP	Arsenic monophosphide	¹Σ	C_∞v
483	As₂	Arsenic diatomic	¹Σ_g	D_∞h
484	HNB	hydrogen nitrogen boron	²Σ	C_∞v
485	HNC	hydrogen isocyanide	¹Σ	C_∞v
486	HCN	Hydrogen cyanide	¹Σ	C_∞v
487	HCN^-	Hydrogen cyanide anion	²A^'	C_s
488	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
489	HNC⁺	hydrogen isocyanide cation
490	HCP⁺	Phosphaethyne cation
491	NNH	Dinitrogen monohydride	²A^'	C_s
492	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
493	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
494	LiNH₂	lithium amide
495	HBNH	Boranimine	¹Σ	C_∞v
496	CNH₂	Aminomethylidyne radical	²B₂	C_2v
497	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
498	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
499	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
500	HCNH	methyleneazane	²A^'	CS cis

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

ScH₃

Scandium trihydride

¹A₁^'

D_3h

103

ScH₃

Scandium trihydride

¹A₁

C_3v

104

GaH₃

Gallium trihydride

¹A₁^'

D_3h

105

BH₄

borohydride

²B₂

C_2v

106

BH₄

borohydride

²B₂

D_2d

107

BH₄^-

borohydride anion

¹A₁

T_d

108

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

109

Carbon atom

³P₀

K_h

110

Carbon atom

³P₁

K_h

111

C^-

Carbon atom anion

⁴S

K_h

112

C^-

Carbon atom anion

²D

K_h

113

C⁺

Carbon atom cation

²P

K_h

114

Silicon atom

³P

K_h

115

Silicon atom

¹S

K_h

116

Si^-

Silicon atom anion

⁴S

K_h

117

Si⁺

Silicon atom cation

²P

K_h

118

Titanium atom

³F

K_h

119

Germanium atom

³P

K_h

120

Ge^-

Germanium anion

⁴S

K_h

121

Ge⁺

Germanium cation

²P

K_h

122

Tin atom

123

Sn⁺

Tin cation

124

Methylidyne

²Π_1/2

C_∞v

125

Methylidyne

⁴Σ^-

C_∞v

126

CH^-

methylidyne anion

³Σ

C_∞v

127

CH⁺

Methylidyne cation

¹Σ

C_∞v

128

SiH

Silylidyne

²Π

C_∞v

129

SiH^-

silicon monohydride anion

³Σ

C_∞v

130

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

131

GeH

germylidene

²Π

C_∞v

132

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

133

CH₂

Methylene

³B₁

C_2v

134

CH₂

Methylene

³Σ_G

D_∞h

135

CH₂

Methylene

¹A₁

C_2v

136

CH₂^-

methylene anion

²B₁

C_2v

137

CH₂⁺

methylene cation

²A₁

C_2v

138

CH₂⁺

methylene cation

²Π

D_∞h

139

SiH₂

silicon dihydride

¹A₁

C_2v

140

SiH₂

silicon dihydride

³B₁

C_2v

141

SiH₂^-

silicon dihydride anion

²B₁

C_2v

142

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

143

GeH₂

germylene

¹A₁

C_2v

144

GeH₂^-

germylene anion

²B₁

C_2v

145

CH₃

Methyl radical

²A₁

D_3h

146

CH₃^-

methyl anion

¹A₁

C_3v

147

CH₃⁺

methyl cation

¹A₁^'

D_3h

148

SiH₃

Silyl radical

²A₁

C_3v

149

SiH₃^-

Silyl anion

¹A₁

C_3v

150

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

151

GeH₃

Germyl radical

²A₁

C_3v

152

GeH₃⁺

germyl cation

¹A₁^'

D_3h

153

CD₄

methane-d4

¹A₁

T_d

154

CH₂D₂

methane-d2

¹A₁

C_2v

155

CH₃D

methane-d

¹A₁

C_3v

156

CH₄

Methane

¹A₁

T_d

157

CH₄^-

Methane anion

²A₁

T_d

158

CH₄^-

Methane anion

²A₁

C_3v

159

CH₄⁺

Methane cation

²B₁

C_2v

160

CH₄⁺

Methane cation

²T₂

T_d

161

CH₄⁺

Methane cation

²B₂

D_2d

162

CHD₃

methane-d3

¹A₁

C_3v

163

SiH₂D₂

silane-d2

164

SiH₄

Silane

¹A₁

T_d

165

GeH₄

Germane

¹A₁

T_d

166

SnH₄

Stannane

167

SiH₅⁺

Silane, protonated

168

Nitrogen atom

⁴S

K_h

169

N^-

Nitrogen atom anion

³S

K_h

170

N⁺

Nitrogen atom cation

³P

K_h

171

Phosphorus atom

⁴S

K_h

172

P^-

Phosphorus atom anion

³P

K_h

173

P⁺

Phosphorus atom cation

³P

K_h

174

Vanadium atom

⁴F

K_h

175

V⁺

Vanadium atom cation

⁵D

K_h

176

Arsenic atomic

⁴S

K_h

177

As^-

Arsenic anion

³P

K_h

178

As⁺

Arsenic cation

³P

K_h

179

Antimony atom

180

Imidogen

³Σ^-

C_∞v

181

Imidogen

¹Σ⁺

C_∞v

182

NH^-

Imidogen anion

²Π

C_∞v

183

NH⁺

imidogen cation

²Π

C_∞v

184

phosphorus monohydride

³Σ^-

C_∞v

185

phosphorus monohydride

¹Δ

C_∞v

186

PH^-

phosphorus monohydride anion

²Π

C_∞v

187

PH⁺

phosphorus monohydride cation

²Π

C_∞v

188

AsH

Arsenic monohydride

³Σ

C_∞v

189

AsH

Arsenic monohydride

¹Σ

C_∞v

190

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

191

SbH

Antimony monohydride

192

ND₂

Amidogen-d2

²B₁

C_2v

193

NH₂

Amino radical

²B₁

C_2v

194

NH₂^-

amino anion

¹A₁

C_2v

195

NH₂⁺

Amino cation

³B₁

C_2v

196

NH₂⁺

Amino cation

¹A₁

C_2v

197

PH₂

Phosphino radical

²B₁

C_2v

198

PH₂^-

Phosphino anion

¹A₁

C_2v

199

PH₂⁺

Phosphino cation

¹A₁

C_2v

200

AsH₂

Arsenic dihydride

²A₁

C_2v

201

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

202

ND₃

Ammonia-d3

¹A₁

C_3v

203

NH₃

Ammonia

¹A₁

C_3v

204

NH₃^-

Ammonia anion

²A₁

C_3v

205

NH₃⁺

ammonia cation

²A₂^"

D_3h

206

PH₃

Phosphine

¹A₁

C_3v

207

PH₃⁺

Phosphine cation

²A₁

C_3v

208

AsH₃

Arsine

¹A₁

C_3v

209

AsH₃⁺

Arsine cation

²A₁

C_3v

210

SbH₃

Stibine

211

AsH₄⁺

Arsonium

212

NH₄

Ammonium radical

213

NH₄⁺

ammonium cation

¹A₁

T_d

214

PH₄

Phosphoranyl radical

215

PH₄⁺

phosphonium cation

216

Oxygen atom

³S

K_h

217

O^-

Oxygen atom anion

²P

K_h

218

O⁺

Oxygen atom cation

⁴S

K_h

219

Sulfur atom

³P

K_h

220

Sulfur atom

221

S^-

Sulfur atom anion

²P

K_h

222

S⁺

Sulfur atom cation

⁴S

K_h

223

Selenium atom

³P

K_h

224

Se^-

Selenium atom anion

²P

K_h

225

Se⁺

Selenium atom cation

⁴S

K_h

226

Tellurium atom

227

Te⁺

Tellurium atom cation

228

Hydroxyl-d

²Π

C_∞v

229

Hydroxyl radical

²Π

C_∞v

230

OH^-

hydroxide anion

¹Σ

C_∞v

231

OH⁺

hydoxyl cation

³Σ

C_∞v

232

OH⁺

hydoxyl cation

¹Σ

C_∞v

233

Mercapto-d

²Π

C_∞v

234

Mercapto radical

²Π

C_∞v

235

HS^-

mercapto anion

¹Σ

C_∞v

236

HS⁺

sulfur monohydride cation

³Σ

C_∞v

237

CrH

Chromium hydride

⁶Σ

C_∞v

238

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

239

HSe

Selenium monohydride

²Π

C_∞v

240

HSe^-

selenium monohydride anion

¹Σ

C_∞v

241

HSe⁺

selenium monohydride cation

³Σ

C_∞v

242

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

243

TeH

Telluryl radical

244

D₂O

Deuterium oxide

¹A₁

C_2v

245

H₂O

Water

¹A₁

C_2v

246

H₂O^-

water anion

²A₁

C_2v

247

H₂O^-

water anion

²A^'

C_s

248

H₂O⁺

water cation

²B₁

C_2v

249

HDO

Water-d1

¹A₁

C_2v

250

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

251

H₂S

Hydrogen sulfide

¹A₁

C_2v

252

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

253

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

254

H₂Se

Hydrogen selenide

¹A₁

C_2v

255

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

256

H₂Te

Hydrogen Telluride

257

H₃O⁺

hydronium cation

¹A₁

C_3v

258

H₃S⁺

Sulfonium cation

¹A₁

C_3v

259

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

260

Fluorine atom

²P

K_h

261

F^-

Fluorine atom anion

¹S

K_h

262

F⁺

Fluorine atom cation

³S

K_h

263

F⁺

Fluorine atom cation

¹D

K_h

264

Chlorine atom

²P

K_h

265

Cl^-

Chlorine atom anion

¹S

K_h

266

Cl⁺

Chlorine atom cation

³P

K_h

267

Cl⁺

Chlorine atom cation

¹D

K_h

268

Br^-

Bromine atom anion

¹S

K_h

269

Br⁺

Bromine atom cation

³P

K_h

270

I^-

Iodine atom anion

¹S

K_h

271

I⁺

Iodine atom cation

³P

K_h

272

Hydrofluoric acid-d

¹Σ

C_∞v

273

Hydrogen fluoride

¹Σ

C_∞v

274

HF^-

hydrogen fluoride anion

²Σ

C_∞v

275

HF⁺

hydrogen fluoride cation

²Π

C_∞v

276

DCl

Hydrochloric acid-d

¹Σ

C_∞v

277

HCl

Hydrogen chloride

¹Σ

C_∞v

278

HCl^-

hydrogen chloride anion

²Σ

C_∞v

279

HCl⁺

hydrogen chloride cation

²Π

C_∞v

280

HBr

hydrogen bromide

¹Σ

C_∞v

281

HBr^-

hydrogen bromide anion

²Σ

C_∞v

282

HBr⁺

hydrogen bromide cation

²Π

C_∞v

283

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

284

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

285

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

286

Neon atom

¹S

K_h

287

Ne⁺

Neon atom cation

²P

K_h

288

Argon atom

¹S

K_h

289

Ar⁺

Argon atom cation

²P

K_h

290

Krypton atom

¹S

K_h

291

Kr⁺

Krypton cation

²P

K_h

292

Xenon atom

¹S

K_h

293

HeLi⁺

Helium Lithium cation

294

NeH

neon hydrogen

²Σ

C_∞v

295

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

296

ArH⁺

Argon hydride cation

¹Σ

C_∞v

297

KrH⁺

Protonated Krypton

¹Σ

C_∞v

298

XeH⁺

Xenon, protonated

¹Σ

C_∞v

299

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

300

Li₂

Lithium diatomic

¹Σ_g

D_∞v

301

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

302

Li₂⁺

lithium diatomic cation

²Σ_g

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

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

381

C₂H

Ethynyl radical

²Σ

C_∞v

382

C₂H^-

Ethynyl anion

¹Σ

C_∞v

383

C₂H⁺

Ethynyl cation

³Π

C_∞v

384

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

385

ZnCH₂

Zinc methylene

¹A^'

C_s

386

C₂H₂

Acetylene

¹Σ_g

D_∞h

387

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

388

C₂H₂⁺

acetylene cation

389

CCH₂

vinylidene

¹A₁

C_2v

390

CCH₂

vinylidene

³B₂

C_2v

391

H₂CC^-

vinylidene anion

392

HCCH^-

acetylene anion

393

HCCH^-

acetylene anion

394

Si₂H₂

disilyne

395

Si₂H₂

disilyne

396

Si₂H₂

disilyne

397

Si₂H₂

disilyne

398

CH₃Li

methyl lithium

¹A₁

C_3v

399

CH₂BH

methyleneborane

¹A₁

C_2v

400

C₂H₃

vinyl

²A^'

C_s

401

C₂H₃^-

vinyl anion

¹A^'

C_s

402

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

403

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

404

C₂H₄

Ethylene

¹A_g

D_2h

405

C₂H₄^-

Ethylene anion

²B_2g

D_2h

406

C₂H₄^-

Ethylene anion

²A_g

C_2h

407

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

408

C₂H₄⁺

Ethylene cation

²B₃

D₂

409

CH₃CH

methylmethylene

³A^"

C_s

410

CH₂SiH₂

silaethylene

¹A₁

C_2v

411

Si₂H₄

Disilene

412

Si₂H₄

Disilene

413

Si₂H₄

Disilene

414

CH₃BH₂

methylborane

¹A^'

C_s

415

C₂H₅

Ethyl radical

²A^'

C_s

416

C₂H₅^-

Ethyl anion

¹A^'

C_s

417

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

418

C₂H₅⁺

Ethyl cation

¹A^'

C_s

419

C₂H₆

Ethane

¹A_1g

D_3d

420

C₂H₆

Ethane

¹A₁^'

D_3h

421

C₂H₆⁺

ethane cation

²B_g

C_2h

422

C₂H₆⁺

ethane cation

²A_g

C_i

423

CH₃SiH₃

methyl silane

¹A₁

C₃

424

Si₂H₆

disilane

¹E_u

D_3d

425

GeH₃CH₃

methyl germane

¹A₁

C_3v

426

C₂H₇⁺

Ethane, protonated

¹A

C₂

427

LiN

Lithium Nitride

³Σ

C_∞v

428

LiN

Lithium Nitride

¹Σ

C_∞v

429

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

430

LiP

Lithium monophosphide

431

LiP

Lithium monophosphide

432

BeN

Beryllium mononitride

⁴Σ

C_∞v

433

BeN

Beryllium mononitride

²Π

C_∞v

434

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

435

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

436

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

437

MgN

Magnesium Nitride

438

MgN

Magnesium Nitride

439

BN^-

boron nitride anion

²Σ

C_∞v

440

AlN^-

aluminum mononitride anion

²Σ

C_∞v

441

AlN⁺

aluminum mononitride cation

²Π

C_∞v

442

Boron monophosphide

³Π

C_∞v

443

Boron monophosphide

¹Σ

C_∞v

444

AlP

Aluminum monophosphide

³Σ

C_∞v

445

AlP

Aluminum monophosphide

³Π

C_∞v

446

AlP

Aluminum monophosphide

¹Σ

C_∞v

447

GaN

Gallium mononitride

³Π

C_∞v

448

GaN

Gallium mononitride

¹Σ

C_∞v

449

GaP

Gallium monophosphide

³Σ

C_∞v

450

GaP

Gallium monophosphide

¹Σ

C_∞v

451

GaAs

Gallium arsenide

³Π

452

GaAs

Gallium arsenide

¹Σ

453

boron nitride

³Π

C_∞v

454

boron nitride

¹Σ

C_∞v

455

BN⁺

boron nitride cation

²Π

C_∞v

456

AlN

Aluminum nitride

³Π_i

C_∞v

457

AlN

Aluminum nitride

¹Σ

C_∞v

458

Cyano radical

²Σ

C_∞v

459

CN^-

cyanide anion

¹Σ

C_∞v

460

CN⁺

Cyano cation

¹Σ

C_∞v

461

Carbon monophosphide

²Σ

C_∞v

462

CP^-

carbon monophosphide anion

¹Σ

C_∞v

463

CP⁺

carbon monophosphide cation

³Σ

C_∞v

464

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

465

SiN^-

silicon mononitride anion

¹Σ

C_∞v

466

SiN⁺

silicon mononitride cation

³Π

C_∞v

467

SiP

Silicon monophosphide

²Π

C_∞v

468

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

469

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

470

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

471

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

472

N₂

Nitrogen diatomic

473

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

474

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

475

Phosphorus mononitride

¹Σ

C_∞v

476

PN^-

phosphorus nitride anion

²Π

C_∞v

477

PN⁺

phosphorus nitride cation

²Π

C_∞v

478

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

479

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

480

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

481

AsN

Arsenic mononitride

¹Σ

C_∞v

482

AsP

Arsenic monophosphide

¹Σ

C_∞v

483

As₂

Arsenic diatomic

¹Σ_g

D_∞h

484

HNB

hydrogen nitrogen boron

²Σ

C_∞v

485

HNC

hydrogen isocyanide

¹Σ

C_∞v

486

HCN

Hydrogen cyanide

¹Σ

C_∞v

487

HCN^-

Hydrogen cyanide anion

²A^'

C_s

488

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

489

HNC⁺

hydrogen isocyanide cation

490

HCP⁺

Phosphaethyne cation

491

NNH

Dinitrogen monohydride

²A^'

C_s

492

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

493

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

494

LiNH₂

lithium amide

495

HBNH

Boranimine

¹Σ

C_∞v

496

CNH₂

Aminomethylidyne radical

²B₂

C_2v

497

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

498

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

499

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

500

HCNH

methyleneazane

²A^'

CS cis

501

HCNH

methyleneazane

²A^'

CS trans

502

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

503

H₂NN

Isodiazene

504

N₂H₂

(E)-diazene

¹A_g

C_2h

505

N₂H₂

(Z)-Diazene

¹A₁

C_2v

506

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

507

CH₂NH

Methanimine

¹A^'

C_s

508

CH₂NH⁺

Methanimine cation

509

CHNH₂

aminomethylene

510

CHNH₂⁺

Aminocarbene cation

511

BH₂NH₂

Boranamine

512

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

513

N₂H₄

Hydrazine

¹A

C₂

514

N₂H₄⁺

hydrazine cation

²A_G

C_2h

515

P₂H₄

Diphosphine

¹A

C₂

516

CH₃NH₂

methyl amine

¹A^'

C_s

517

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

518

CH₃PH₂

Methyl phosphine

¹A^'

C_s

519

SiH₃NH₂

Silane, amino

520

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

521

BH₃PH₃

borane phosphine

522

BH₃NH₃

borane ammonia

¹A₁

C_3v

523

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

524

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

525

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

526

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

527

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

528

N₂H₇⁺

ammonia ammonium dimer

529

LiO

lithium oxide

²Σ

C_∞v

530

LiO^-

lithium oxide anion

¹Σ

C_∞v

531

LiO^-

lithium oxide anion

³Σ

C_∞v

532

LiO⁺

lithium oxide cation

³Σ

C_∞v

533

LiO⁺

lithium oxide cation

¹Σ

C_∞v

534

LiS

Lithium monosulfide

²Π

C_∞v

535

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

536

NaO

sodium monoxide

²Σ

C_∞v

537

NaO^-

sodium oxide anion

¹Σ

C_∞v

538

NaO⁺

sodium oxide cation

³Σ

C_∞v

539

Potassium monoxide

²Σ

C_∞v

540

KO⁺

Potassium monoxide cation

³Σ

C_∞v

541

NaS

Sodium sulfide

²Π

C_∞v

542

LiSe

Lithium monoselenide

543

BeO

beryllium oxide

¹Σ

C_∞v

544

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

545

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

546

MgO

magnesium oxide

¹Σ⁺

C_∞v

547

MgO^-

magnesium oxide anion

²Σ

C_∞v

548

MgO⁺

magnesium oxide cation

²Π

C_∞v

549

CaO

Calcium monoxide

¹Σ

C_∞v

550

MgS^-

magnesium sulfide anion

²Σ

C_∞v

551

MgS⁺

magnesium sulfide cation

²Π

C_∞v

552

CaS

Calcium sulfide

¹Σ

C_∞v

553

ZnO

zinc monoxide

¹Σ

C_∞v

554

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

555

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

556

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

557

boron monoxide

²Σ

C_∞v

558

BO^-

boron monoxide anion

¹Σ

C_∞v

559

AlO

Aluminum monoxide

²Σ

C_∞v

560

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

561

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

562

boron sulfide

²Σ

C_∞v

563

BS^-

boron monosulfide anion

¹Σ

C_∞v

564

BS⁺

boron monosulfide cation

¹Σ

C_∞v

565

AlS

Aluminum sulfide

²Σ

C_∞v

566

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

567

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

568

ScO

Scandium monoxide

²Σ

C_∞v

569

GaO

Gallium monoxide

²Σ

C_∞v

570

GaS

Gallium monosulfide

571

BO⁺

boron monoxide cation

¹Σ

C_∞v

572

Carbon monoxide

¹Σ

C_∞v

573

Carbon monoxide

³Π

C_∞v

574

CO^-

carbon monoxide anion

²Π

C_∞v

575

CO⁺

carbon monoxide cation

²Σ

C_∞v

576

CS^-

carbon monosulfide anion

²Π

C_∞v

577

CS⁺

carbon monosulfide cation

²Σ

C_∞v

578

SiO

Silicon monoxide

¹Σ

C_∞v

579

SiO^-

silicon monoxide anion

²Π

C_∞v

580

SiO⁺

silicon monoxide cation

²Σ

C_∞v

581

SiS

silicon monosulfide

¹Σ

C_∞v

582

SiS^-

silicon monosulfide anion

²Π

C_∞v

583

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

584

TiO

Titanium monoxide

³Δ

C_∞v

585

CSe

Carbon monoselenide

¹Σ

C_∞v

586

CSe^-

Carbon monoselenide anion

²Π

C_∞v

587

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

588

GeO

Germanium monoxide

¹Σ

C_∞v

589

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

590

GeS

Germanium monosulfide

¹Σ

C_∞v

591

SiSe

Silicon Monoselenide

592

SiSe⁺

Silicon Monoselenide cation

593

GeSe

Germanium monoselenide

594

Nitric oxide

²Π

C_∞v

595

NO^-

nitric oxide anion

³Σ

C_∞v

596

NO^-

nitric oxide anion

¹Δ

C_∞v

597

NO⁺

nitric oxide cation

¹Σ

C_∞v

598

Mononitrogen monosulfide

²Π

C_∞v

599

NS^-

nitrogen sulfide anion

³Σ

C_∞v

600

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

601

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

602

Phosphorus monoxide

²Π

C_∞v

603

PO^-

phosphorus monoxide anion

³Σ

C_∞v

604

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

605

phosphorus sulfide

²Σ

C_∞v

606

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

607

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

608

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

609

Vanadium monoxide

⁴Σ^-

610

AsO

Arsenic monoxide

²Π

C_∞v

611

NSe

Nitrogen monoselenide

²Π

C_∞v

612

AsS

Arsenic monosulfide

²Π

C_∞v

613

PSe

Phosphorus monoselenide

²Π

C_∞v

614

AsSe

Arsenic monoselenide

²Π

C_∞v

615

O₂

Oxygen diatomic

³Σ_g

D_∞h

616

O₂

Oxygen diatomic

¹Δ_g

D_∞h

617

O₂^-

oxygen diatomic anion

²Π

D_∞h

618

O₂^--

dioxygen dianion

619

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

620

Sulfur monoxide

³Σ

C_∞v

621

Sulfur monoxide

¹Σ

C_∞v

622

SO^-

sulfur monoxide anion

²Π

C_∞v

623

SO⁺

sulfur monoxide cation

²Π

C_∞v

624

S₂

Sulfur diatomic

³Σ_g

D_∞h

625

S₂

Sulfur diatomic

¹Σ

D_∞h

626

S₂^-

sulfur diatomic anion

²Π

D_∞h

627

S₂⁺

sulfur diatomic cation

²Π

D_∞h

628

SeO

Selenium monoxide

³Σ

C_∞v

629

SeO

Selenium monoxide

¹?

C_∞v

630

SeO^-

selenium monoxide anion

²Π

C_∞v

631

SeS

Selenium monosulfide

³Σ

C_∞v

632

SeS^-

selenium monosulfide anion

²Π

C_∞v

633

SeS⁺

selenium monosulfide cation

²Π

C_∞v

634

TeO

Tellurium monoxide

635

Se₂

Selenium diatomic

³Σ_g

D_∞h

636

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

637

Se₂^-

selenium diatomic anion

²Π

D_∞h

638

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

639

Te₂

Tellurium diatomic

640

LiOH

lithium hydroxide

¹Σ

C_∞v

641

NaOH

sodium hydroxide

¹Σ

C_∞v

642

KOH

Potassium hydroxide

¹Σ

C_∞v

643

BeOH

beryllium monohydroxide

²A^'

C_s

644

BeOH

beryllium monohydroxide

²Σ

C_∞v

645

MgOH

magnesium hydroxide

²A^'

C_s

646

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

647

HBO

Boron hydride oxide

¹Σ

C_∞v

648

HBS

hydrogen boron sulfide

¹Σ

C_∞v

649

COH

Hydroxymethylidyne

650

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

651

HCO

Formyl radical

²A^'

C_s

652

HCO^-

formyl anion

¹A^'

C_s

653

HCO⁺

Formyl cation

¹Σ

C_∞v

654

HCS

Thioformyl radical

²A^'

C_s

655

HCS^-

Thioformyl anion

¹A^'

C_s

656

HCS⁺

Thioformyl cation

¹Σ

C_∞v

657

HNO

Nitrosyl hydride

¹A^'

C_s

658

HNO^-

Nitrosyl hydride anion

²A^"

C_s

659

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

660

NOH

Hydroxyimidogen

³A^"

C_s

661

NOH⁺

O-protonated nitric oxide

²A^'

C_s

662

HNS

Sulfur imide

¹A^'

C_s

663

HNS^-

Sulfur imide anion

²A

C_s

664

HO₂

Hydroperoxy radical

²A^"

C_s

665

HO₂^-

Hydroperoxy anion

¹A^'

C_s

666

HO₂⁺

Hydroperoxy cation

³A^"

C_s

667

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

668

HSO⁺

Sulfur Monoxide, S-protonated

669

SOH

Sulfur Hydroxide

670

SOH⁺

Sulfur Monoxide, protonated

671

HS₂

Thiosulfeno radical

²A^"

C_s

672

H₂CO

Formaldehyde

¹A₁

C_2v

673

H₂CO^-

formaldehyde anion

²A^'

C_s

674

H₂CO^-

formaldehyde anion

675

H₂CO⁺

formaldehyde cation

²B₂

C_2v

676

HOCH

hydroxycarbene

¹A^'

CS trans

677

HOCH

hydroxycarbene

¹A^'

CS cis

678

H₂CS

Thioformaldehyde

¹A₁

C_2v

679

H₂CS^-

thioformaldehyde anion

680

H₂CS^-

thioformaldehyde anion

681

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

682

H₂CSe

Selenoformaldehyde

683

H₂NO

nitroxide

²B₁

C_2v

684

H₂NO

nitroxide

²A^'

C_s

685

H₂O₂

Hydrogen peroxide

¹A

C₂

686

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

687

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

688

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

689

H₂OO

water oxide

690

HOSH

hydrogen thioperoxide

691

H₂S₂

Disulfane

¹A

C₂

692

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

693

H₂Se₂

hydrogen diselenide

694

CH₂OH

Hydroxymethyl radical

²A

C₁

695

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

696

CH₃O

Methoxy radical

²A^'

C₁

697

CH₃O^-

methoxy anion

¹A₁

C_3v

698

CH₃O⁺

Methoxy cation

³A₁

C_3v

699

CH₃S

thiomethoxy

²A^'

C_3v

700

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

701

NH₂OH

hydroxylamine

¹A^'

C_s

702

NH₂OH⁺

Hydroxylamine cation

703

NH₃O

Ammonia Oxide

¹A₁

C_3v

704

H₂POH

Phosphinous acid

¹A₁^'

CS trans

705

H₂POH

Phosphinous acid

¹A₁^'

CS cis

706

H₃PO

Phosphine oxide

¹A₁

C_3v

707

NH₂SH

Thiohydroxylamine

708

NH₂SH

Thiohydroxylamine

709

NH₃S

sulfidoazane

710

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

711

CH₃OH

Methyl alcohol

¹A^'

C_s

712

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

713

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

714

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

715

CH₃OH⁺

Methyl alcohol cation

²A

C₁

716

CH₃SH

Methanethiol

¹A^'

C_s

717

CH₃SH⁺

Methanethiol cation

²A^"

C_s

718

SiH₃OH

silanol

719

CH₃SeH

Methane selenol

¹A^'

C_s

720

NH₂OH₂⁺

protonated hydroxylamine

721

NH₃OH⁺

N-protonated hydroxylamine

722

H₂OH₂O

water dimer

¹A^'

C_s

723

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

724

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

725

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

726

LiF

lithium fluoride

¹Σ

C_∞v

727

LiCl

lithium chloride

¹Σ

C_∞v

728

LiCl^-

lithium chloride anion

²Σ

C_∞v

729

LiCl⁺

lithium chloride cation

²Π

C_∞v

730

NaF

sodium fluoride

¹Σ

C_∞v

731

NaF^-

sodium fluoride anion

²Σ

C_∞v

732

NaF⁺

sodium fluoride cation

²Σ

C_∞v

733

NaCl

Sodium Chloride

¹Σ

C_∞v

734

NaCl^-

sodium chloride anion

²Σ

C_∞v

735

NaCl⁺

sodium chloride cation

²Π

C_∞v

736

LiBr

Lithium Bromide

¹Σ

C_∞v

737

LiBr^-

lithium bromide anion

²Σ

C_∞v

738

LiBr⁺

lithium bromide cation

²Π

C_∞v

739

NaBr

Sodium Bromide

¹Σ

C_∞v

740

NaBr^-

sodium bromide anion

²Σ

C_∞v

741

NaBr⁺

sodium bromide cation

²Π

C_∞v

742

LiI

Lithium Iodide

743

NaI

Sodium Iodide

744

LiF^-

lithium fluoride anion

²Σ

C_∞v

745

LiF⁺

lithium fluoride cation

²Π

C_∞v

746

BeF

Beryllium monofluoride

²Σ

C_∞v

747

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

748

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

749

BeCl

beryllium monochloride

²Σ

C_∞v

750

MgF

Magnesium monofluoride

²Σ

C_∞v

751

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

752

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

753

CaF

Calcium monofluoride

²Σ

C_∞v

754

MgCl

magnesium monochloride

²Σ

C_∞v

755

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

756

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

757

CaCl

calcium monochloride

²Σ

C_∞v

758

TiCl

Titanium Monochloride

⁴Σ

C_∞v

759

ZnF

Zinc monofluoride

²Σ

C_∞v

760

ZnCl

Zinc monochloride

²Σ

C_∞v

761

CaBr

Calcium monobromide

762

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

763

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

764

Boron monofluoride

¹Σ

C_∞v

765

BF^-

Boron monofluoride anion

²Π

C_∞v

766

BF⁺

Boron monofluoride cation

²Σ

C_∞v

767

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

768

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

769

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

770

BCl^-

boron monochloride anion

²Π

C_∞v

771

BCl⁺

boron monochloride cation

²Σ

C_∞v

772

AlCl

Aluminum monochloride

¹Σ

C_∞v

773

AlCl^-

aluminum monochloride anion

²Π

C_∞v

774

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

775

ScF

Scandium monofluoride

¹Σ

C_∞v

776

BBr

Boron monobromide

¹Σ

C_∞v

777

GaF

Gallium monofluoride

¹Σ

C_∞v

778

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

779

AlBr

Aluminum monobromide

780

GaCl

Gallium monochloride

¹Σ_G

C_∞v

781

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

782

AlI

Aluminum monoiodide

783

GaBr

Gallium monobromide

784

Fluoromethylidyne

²Π

C_∞v

785

CF^-

carbon monofluoride anion

³Σ

C_∞v

786

CF^-

carbon monofluoride anion

¹Σ

C_∞v

787

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

788

CCl^-

carbon monochloride anion

³Σ

C_∞v

789

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

790

SiF

silicon monofluoride

²Π

C_∞v

791

SiF^-

silicon monofluoride anion

³Σ

C_∞v

792

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

793

SiCl

Clorosilylidyne

²Π

C_∞v

794

SiCl^-

silicon monochloride anion

³Σ

C_∞v

795

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

796

CBr

Carbon monobromide

²Π

C_∞v

797

GeF

Germanium monofluoride

²Π

C_∞v

798

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

799

GeCl

Germanium monochloride

²Π

C_∞v

800

GeCl⁺

Germanium monochloride cation

801

SiBr

Silicon monobromide

²Π

C_∞v

802

SiBr⁺

Silicon monobromide cation

803

nitrogen fluoride

³Σ

C_∞v

804

nitrogen fluoride

¹Σ

C_∞v

805

NF^-

nitrogen monofluorine anion

²Π

C_∞v

806

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

807

NCl

nitrogen monochloride

³Σ

C_∞v

808

NCl

nitrogen monochloride

¹Σ

C_∞v

809

NCl^-

nitrogen monochloride anion

²Π

C_∞v

810

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

811

phosphorus monofluoride

¹Δ

C_∞v

812

PF^-

phosphorus monofluoride anion

²Π

C_∞v

813

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

814

PCl

phosphorus chloride

¹Σ

C_∞v

815

PCl^-

phosphorus monochloride anion

²Π

C_∞v

816

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

817

AsF

Arsenic monofluoride

³Σ

C_∞v

818

AsF

Arsenic monofluoride

¹Δ

C_∞v

819

NBr

nitrogen monobromide

³Σ^-

C_∞v

820

AsCl

Arsenic monochloride

³Σ

C_∞v

821

PBr

Phosphorus monobromide

822

Oxygen monofluoride

²Π

C_∞v

823

FO^-

flourine oxide anion

¹Σ

C_∞v

824

FO⁺

fluorine monoxide cation

³Σ

C_∞v

825

ClO

Monochlorine monoxide

²Π

C_∞v

826

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

827

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

828

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

829

Monosulfur monofluoride

²Π

C_∞v

830

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

831

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

832

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

833

SCl

sulfur monochloride

²Π

C_∞v

834

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

835

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

836

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

837

BrO

Bromine monoxide

²Π

C_∞v

838

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

839

BrO⁺

Bromine monoxide cation

840

SeF

Selenium monofluoride

²Π

C_∞v

841

SBr

Sulfur monobromide radical

842

SBr⁺

Sulfur monobromide cation

843

SeCl

Selenium monochloride

²Π

C_∞v

844

Iodine monoxide

845

SeBr

Selenium monobromide

846

BrCl

Bromine monochloride

¹Σ

C_∞v

847

F₂

Fluorine diatomic

¹Σ_g

D_∞h

848

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

849

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

850

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

851

ClF⁺

clorine monofluoride cation

²Π

C_∞v

852

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

853

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

854

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

855

BrF

Bromine monofluoride

¹Σ

C_∞v

856

BrF^-

bromine fluoride anion

²Σ

C_∞v

857

BrF⁺

bromine fluoride cation

²Π

C_∞v

858

BrCl^-

bromine chloride anion

²Σ

C_∞v

859

BrCl⁺

bromine chloride cation

²Π

C_∞v

860

Br₂

Bromine diatomic

¹Σ_g

D_∞h

861

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

862

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

863

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

864

HCF

Fluoromethylene

¹A^'

C_s

865

HCF

Fluoromethylene

³A^"

C_s

866

HCCl

Chloromethylene

¹A^'

C_s

867

HCCl

Chloromethylene

³A^"

C_s

868

HSiF

fluorosilylene

869

HSiCl

Chlorosilylene

870

HSiBr

monobromosilylene

871

CHBr

bromomethylene

¹A^'

C_s

872

CHBr

bromomethylene

³A^"

C_s

873

HOF

Hypofluorous acid

¹A^'

C_s

874

DOCl

Hypochlorous acid-d

¹A^'

C_s

875

HOCl

hypochlorous acid

¹A^'

C_s

876

HOCl⁺

hypochlorous acid cation

877

HOBr

Hypobromous acid

¹A^'

C_s

878

HOBr⁺

Hypobromous acid cation

²A^"

C_s

879

HOI

Hypoiodous acid

880

F₂H⁺

Fluorine, protonated

¹A^'

C_s

881

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

882

ClFH⁺

Chlorine fluoride, F-protonated

883

FClH⁺

Chlorine fluoride, Cl-protonated

884

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

885

CH₂Br

bromomethyl radical

²A^'

C_s

886

CH₂Br

bromomethyl radical

887

CH₂F

fluoromethyl radical

²A

C_s

888

CH₂F⁺

fluoromethyl cation

889

CH₂Cl⁺

chloromethyl cation

890

CH₂Cl

chloromethyl radical

²A^'

C_s

891

CH₂Cl

chloromethyl radical

²B₁

C_2v

892

NH₂F

monofluoroamine

¹A^'

C_s

893

NH₂Cl

chloramine

¹A^'

C_s

894

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

895

CH₃F⁺

methyl fluoride cation

896

CD₃F

methylfluoride-d3

¹A₁

C_3v

897

CH₃F

Methyl fluoride

¹A₁

C_3v

898

CD₃Cl

methyl chloride d3

¹A₁

C_3v

899

CH₃Cl

Methyl chloride

¹A₁

C_3v

900

CH₃Cl⁺

Methyl chloride cation

901

SiH₃F

monofluorosilane

¹A₁

C_3v

902

SiH₃Cl

chlorosilane

¹A₁

C₁

903

CH₃Br

methyl bromide

¹A₁

C_3v

904

GeH₃F

monofluorogermane

905

GeH₃Cl

monochlorogermane

906

SiH₃Br

bromosilane

¹A₁

C_3v

907

SiH₃I

Silyl Iodide

908

NH₃Cl⁺

protonated monochloroammonia

909

CH₃ClH⁺

methyl chloride, protonated

910

NH₄Cl

Ammonium chloride

911

LiNe⁺

Lithium Neon cation

912

Ne₂

Neon diatomic

¹Σ_g

D_∞h

913

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

914

Ar₂

Argon diatomic

¹S_g

D_∞h

915

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

916

Li₃

Lithium trimer

²B₂

C_2v

917

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

918

C₃

carbon trimer

¹Σ_g

D_∞h

919

C₃

carbon trimer

¹A₁

C_2v

920

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

921

SiC₂

Silicon dicarbide

922

C₃H₃

cyclopropenyl radical

²A^'

C_s

923

C₃H₃

Propargyl radical

²B₁

C_s

924

C₃H₃^-

Propargyl anion

¹A^'

C_s

925

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

926

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

927

C₃H₄

cyclopropene

¹A₁

C_2v

928

CH₂CCH₂

allene

¹A₁

D_2d

929

CH₃CCH

propyne

¹A^'

C_3v

930

C₃H₅

Allyl radical

²A₂

C_2v

931

C₃H₅⁺

Allyl cation

¹A₁

C_2v

932

CH₃CHCH

1-propenyl radical

²A^'

C_s

933

C₃H₆

Cyclopropane

¹A₁^'

D_3h

934

CH₂CHCH₃

Propene

¹A^'

C_s

935

C₃H₇

n-Propyl radical

²A^"

C₁

936

C₃H₇⁺

cyclopropane, protonated

937

CH₃CHCH₃

Isopropyl radical

²A

C₂

938

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

939

C₃H₈

Propane

¹A₁

C_2v

940

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

941

Si₃H₈

trisilane

942

LiCN

lithium cyanide

¹Σ

C*V LiCN

943

LiCN

lithium cyanide

¹A^'

C_s

944

LiCN

lithium cyanide

¹Σ

C*V LiNC

945

NaCN

Sodium Cyanide

¹Σ

C_∞v

946

NaCN

Sodium Cyanide

¹A

C_s

947

NaCN

Sodium Cyanide

¹Σ

C_∞v

948

KCN

Potassium cyanide

¹Σ

C_∞v

949

KCN

Potassium cyanide

¹Σ

C_∞v

950

KCN

Potassium cyanide

¹A^'

C_s

951

ZnCN

Zinc monocyanide

²Σ

C_∞v

952

ZnNC

Zinc isocyanide

²Σ

C_∞v

953

AlCN

Aluminum monocyanide

954

AlNC

Aluminum isocyanide

955

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

956

CNN

Diazocarbene

957

NCN

Cyanoimidogen

³Σ_g

D_∞h

958

NCN

Cyanoimidogen

¹Σ_g

D_∞h

959

N₃

azide radical

²Π_g

D_∞h

960

N₃^-

azide anion

¹Σ_G

D_∞h

961

N₃⁺

azide cation

³Σ_g

D_∞h

962

N₃⁺

azide cation

³Σ

C_∞v

963

HCCN

cyanomethylene

³A^"

C_s

964

HCCN

cyanomethylene

³Σ

C_∞v

965

HCCN

cyanomethylene

966

HN₃

hydrogen azide

¹A^'

C_s

967

HN₃⁺

Hydrazoic acid cation

968

HNCNH

diiminomethane

¹A

C₂

969

CH₂N₂

diazirine

¹A₁

C_2v

970

CH₂NN

diazomethane

¹A₁

C_2v

971

NH₂CN

cyanamide

¹A^'

C_s

972

NH₂CN

cyanamide

¹A₁

C_2v

973

HNNNH⁺

1,2-Triazadienium

974

NH₂NN⁺

hydrazoic acid, protonated

975

CH₃CN

Acetonitrile

¹A₁

C_3v

976

CH₃CN^-

acetonitrile anion

²E

C_3v

977

CH₃CN^-

acetonitrile anion

²A^'

C_s

978

CH₃CN⁺

Acetonitrile cation

²E

C_3v

979

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

980

CH₃NC

methyl isocyanide

¹A₁

C_3v

981

CHNCH₂

2H-Azirine

982

CHNHCH

1H-Azirine

983

H₂CCNH

Ethenimine

984

H₂CNCH

methyleneaminomethylene

985

HCCNH₂

Ethynamine

986

HCNCH₂⁺

2H-Azirine cation

987

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

988

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

989

NH₂CNH⁺

cyanamide, cn protonated

990

NH₃CN⁺

cyanamide, amine protonated

991

CH₂CHNH

vinylazine

²A^"

CS cis

992

CH₂CHNH

vinylazine

²A^"

CS trans

993

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

994

NHCHNH₂

aminomethanimine

¹A

C₁

995

C₂H₅N

Aziridine

¹A^'

C₁

996

CH₂CHNH₂

aminoethene

¹A

C₁

997

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

998

CH₃CHNH

ethanimine

¹A^'

CS NH up

999

CH₃CHNH

ethanimine

¹A^'

CS NH down

1000

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1001

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1002

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1003

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1004

CH₃CH₂NH₂

Ethylamine

1005

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1006

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1007

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1008

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1009

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1010

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1011

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1012

Li₂S

dilithium sulfide

¹A₁

C_2v

1013

Na₂O

disodium monoxide

¹Σ_g

Linear

1014

Na₂O

disodium monoxide

¹A₁

C_2v

1015

Na₂S

Sodium sulfide

1016

Na₂S

Sodium sulfide

1017

LiO₂

Lithium dioxide

1018

NaO₂

Sodium superoxide

1019

CCO

Dicarbon monoxide

³Σ

C_∞v

1020

CCO

Dicarbon monoxide

¹Π

C_∞v

1021

CNO^-

fulminate

¹Σ

C_∞v

1022

NCO

isocyanato radical

²Π

C_∞v

1023

NCO^-

cyanate

¹Σ

C_∞v

1024

SCN

thiocyanato radical

²Π

C_∞v

1025

SCN^-

thiocyanide anion

¹Σ

C_∞v

1026

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1027

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1028

N₂O

Nitrous oxide

¹Σ

C_∞v

1029

N₂O^-

Nitrous oxide anion

²A^'

C_s

1030

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1031

NNS

Nitrogen sulfide

¹Σ

C_∞v

1032

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1033

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1034

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1035

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1036

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1037

OCS

Carbonyl sulfide

¹Σ

C_∞v

1038

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1039

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1040

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1041

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1042

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1043

TiO₂

Titanium dioxide

¹A₁

C_2v

1044

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1045

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1046

OCSe

Carbonyl selenide

¹Σ

C_∞v

1047

SCSe

Carbon sulfide selenide

1048

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1049

CSe₂

Carbon diselenide

¹A₁

D_∞h

1050

SCTe

Carbon sulfide Telluride

1051

NO₂

Nitrogen dioxide

²A₁

C_2v

1052

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1053

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1054

NSO

sulfinyl amidogen

1055

PO₂

Phosphorus dioxide

²A₁

C_2v

1056

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1057

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1058

SNO

Nitrogen oxide sulfide

1059

AsO₂

Aresenic dioxide

²A₁

C_2v

1060

O₃

Ozone

¹A₁

C_s

1061

O₃^-

Ozone anion

²B₁

C_2v

1062

O₃⁺

Ozone cation

²A₁

C_2v

1063

SO₂

Sulfur dioxide

¹A₁

C_2v

1064

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1065

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1066

SSO

Disulfur monoxide

¹A^'

C_s

1067

S₃

Sulfur trimer

¹A₁

C_2v

1068

S₃

Sulfur trimer

1069

S₃^-

Sulfur trimer anion

²B₁

C_2v

1070

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1071

SeO₂

Selenium dioxide

¹A₁

C_2v

1072

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1073

TeO₂

Tellurium Dioxide

1074

HCCO

ketenyl radical

²Π

C_∞v

1075

HCCO

ketenyl radical

²A^"

C_s

1076

HCNO

fulminic acid

¹Σ

C_∞v

1077

HCNO

fulminic acid

¹A^'

C_s

1078

HNCO

Isocyanic acid

¹A^'

C_s

1079

HOCN

cyanic acid

¹A^'

C_s

1080

HNCS

Isothiocyanic acid

1081

HSCN

thiocyanic acid

¹A^'

C_s

1082

HCO₂^-

formate anion

¹A₁

C_2v

1083

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1084

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1085

HCOO

formate neutral radical

²A^'

C_s

1086

HOCO

Hydrocarboxyl radical

¹A^'

cis

1087

HOCO

Hydrocarboxyl radical

¹A^'

trans

1088

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1089

HNO₂

Nitrous acid

¹A^'

C_s

1090

HNO₂⁺

nitrous acid cation

²A^'

C_s

1091

O₃H⁺

protonated ozone

¹A^'

C_s

1092

O₃H⁺

protonated ozone

1093

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1094

C₂H₂O

Oxirene

¹A₁

C_2v

1095

CH₂CO

Ketene

¹A₁

C_2v

1096

CH₂CO⁺

Ketene cation

²B₁

C_2v

1097

HCCOH

ethynol

¹A^'

C_s

1098

CH₂CS

Thioketene

1099

Be(OH)₂

Beryllium hydroxide

1100

Be(OH)₂

Beryllium hydroxide

1101

Be(OH)₂

Beryllium hydroxide

1102

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1103

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1104

NH₂NO

Nitrosamide

¹A

C₁

1105

CH₂O₂

Dioxirane

¹A₁

C_2v

1106

H₂COO

Dioxymethyl radical

²A^'

C_s

1107

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1108

HCOOH

Formic acid

¹A^'

C_s

1109

HCOOH

Formic acid

1110

H₂O₃

Hydrogen trioxide

¹A

C₂

1111

HSSSH

trisulfane

¹A

C₂

1112

HSSSH

trisulfane

¹A^'

C_s

1113

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1114

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1115

BH₃CO

Borane carbonyl

¹A₁

C_3v

1116

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1117

CH₂CHO

Vinyloxy radical

²A^"

C_s

1118

CH₂COH⁺

ketene, protonated

1119

CH₃CO

Acetyl radical

²A^'

C_s

1120

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1121

CH₂NOH

formaldoxime

¹A^'

C_s

1122

CH₃NO

nitrosomethane

¹A^'

C_s

1123

CHONH₂

formamide

¹A^'

Planar

1124

CHONH₂

formamide

¹A

Non-Planar

1125

CNOH₃

1,2-oxaziridine

¹A

C₁

1126

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1127

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1128

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1129

CHSNH₂

thioformamide

1130

NHCHSH

Methanimidothioic acid

1131

CH₂OOH

CH2OOH radical

²A

C₁

1132

CH₃OO

methylperoxy radical

²A^"

C_s

1133

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1134

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1135

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1136

C₂H₄O⁺

ethylene oxide cation

1137

CH₂CHOH

ethenol

¹A^'

C_s

1138

CH₃CHO

Acetaldehyde

¹A^'

C_s

1139

CH₃CHO⁺

acetaldehyde cation

1140

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1141

C₂H₄S

Thiirane

¹A₁

C_2v

1142

CH₂CHSH

Ethenethiol

1143

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1144

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1145

NH₂CHOH⁺

Formamide, O-protonated

1146

CH₂(OH)₂

methanediol

¹A

C₂

1147

CH₃OOH

Methyl peroxide

¹A

C₁

1148

CH₃SSH

Hydrogen methyl disulfide

1149

HSCH₂SH

Methanedithiol

1150

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1151

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1152

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1153

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1154

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1155

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1156

CH₃OCH₂

methoxymethyl radical

²A

C₁

1157

NH₂CH₂OH

aminomethanol

1158

CH₃CH₂OH

Ethanol

¹A^'

C_s

1159

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1160

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1161

CH₃CH₂SH

ethanethiol

¹A

C₁

1162

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1163

CH₃SCH₃⁺

dimethyl sulfide cation

1164

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1165

CuF₂

Copper difluoride

²Π_g

D_∞h

1166

CuF₂

Copper difluoride

1167

ZnF₂

Zinc difluoride

¹A₁

C_2v

1168

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1169

FCN

Cyanogen fluoride

¹Σ

C_∞v

1170

ClCN

chlorocyanogen

¹Σ

C_∞v

1171

BrCN

Cyanogen bromide

¹Σ

C_∞v

1172

ICN

Cyanogen iodide

¹Σ

C_∞v

1173

FBO

Boron monofluoride monoxide

1174

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1175

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1176

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1177

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1178

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1179

BeBr₂

Beryllium bromide

1180

CaBr₂

Calcium dibromide

1181

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1182

FCO

Carbonyl fluoride

²A^'

C_s

1183

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1184

ClCO

carbonyl monochloride

²A^'

C_s

1185

BF₂

Boron difluoride radical

²A₁

C_2v

1186

FNO

Nitrosyl fluoride

¹A^'

C_s

1187

ClNO

Nitrosyl chloride

¹A^'

C_s

1188

FNS

Thionitrosyl fluoride

¹A^'

C_s

1189

FSN

Thiazyl fluoride

¹A^'

C_s

1190

OPCl

Phosphorus oxychloride

1191

BrNO

Nitrosyl bromide

¹A^'

C_s

1192

INO

Nitrosyl iodide

¹A^'

C_s

1193

CF₂

Difluoromethylene

¹A₁

D_∞h

1194

CF₂

Difluoromethylene

³B₁

C_2v

1195

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1196

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1197

CFCl

chlorofluoromethylene

¹A^'

C_s

1198

SiF₂

Silicon difluoride

¹A₁

C_2v

1199

SiF₂

Silicon difluoride

³B₁

C_2v

1200

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1201

CCl₂

dichloromethylene

¹A₁

C_2v

1202

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1203

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1204

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1205

GeF₂

Germanium difluoride

¹A₁

C_2v

1206

GeCl₂

Germanium dichloride

¹A₁

C_2v

1207

CBr₂

dibromomethylene

¹A₁

C_2v

1208

CBr₂

dibromomethylene

³B₁

C_2v

1209

FOO

Dioxygen monofluoride radical

²A^"

C_s

1210

FOO⁺

Fluorine dioxide cation

1211

ClOO

chloroperoxy radical

²A^"

C_s

1212

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1213

OClO

Chlorine dioxide

²B₁

D_∞h

1214

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1215

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1216

ClSO

Sulfur chloride oxide

²A^"

C_s

1217

ClS₂

Sulfur chloride

²A^"

C_s

1218

BrOO

Bromine dioxide

1219

OBrO

Bromine dioxide radical

²B₁

C_2v

1220

NF₂

Difluoroamino radical

²B₁

C_2v

1221

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1222

PF₂

Phosphorus difluoride

1223

PF₂⁺

Phosphorus difluoride cation

1224

FClO

chlorosyl fluoride

¹A^'

C_s

1225

F₂O

Difluorine monoxide

¹A₁

C_2v

1226

ClOF

Chlorine hypofluorite

¹A^'

C_s

1227

SF₂

sulfur difluoride

¹A₁

C_2v

1228

SF₂^-

sulfur difluoride anion

²A^'

C_s

1229

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1230

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1231

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1232

SCl₂

Sulfur dichloride

¹A₁

C_2v

1233

SeF₂

Selenium difluoride

1234

BrOCl

Bromine hypochlorite

¹A^'

C_s

1235

SeCl₂

Selenium Dichloride

1236

SBr₂

Sulfur dibromide

1237

SeBr₂

Selenium dibromide

1238

BrOBr

Bromine oxide

¹A₁

C_2v

1239

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1240

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1241

Br₃^-

tribromide anion

1242

I₃^-

triiodide

1243

SFCl

Sulfur chloride fluoride

1244

HCCF

Fluoroacetylene

¹Σ

C_∞v

1245

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1246

HCCCl

Chloroacetylene

¹Σ

C_∞v

1247

HCCBr

bromoacetylene

¹Σ

C_∞v

1248

HFCO

formyl fluoride

¹A^'

C_s

1249

HFCO⁺

formyl fluoride cation

²A^'

C_s

1250

COHCl

Formyl chloride

¹A^'

C_s

1251

COHBr

Formyl bromide

¹A^'

C_s

1252

BHF₂

Difluoroborane

¹A₁

C_2v

1253

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1254

CHCl₂

dichloromethyl radical

²B₁

C_2v

1255

CHCl₂

dichloromethyl radical

²A^'

C_s

1256

CHF₂

difluoromethyl radical

²A

C_s

1257

CHF₂⁺

difluoromethyl cation

1258

CHFCl

Chlorofluoromethyl radical

1259

CHFCl⁺

Chlorofluoromethyl cation

1260

CHCl₂⁺

dichloromethyl cation

1261

CHBr₂

dibromomethyl radical

1262

HOClO

Chlorous acid

¹A

C₁

1263

NHF₂

difluoramine

1264

NHCl₂

dichloroamine

1265

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1266

CH₂FCl

fluorochloromethane

¹A^'

C_s

1267

SiH₂F₂

difluorosilane

1268

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1269

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1270

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1271

CH₂FI

fluoroiodomethane

1272

CH₂Br₂

dibromomethane

¹A₁

C_2v

1273

CH₂ClI

chloroiodomethane

1274

CH₂BrI

bromoiodomethane

1275

CH₂I₂

Diiodomethane

1276

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1277

CH₃MgBr

Methyl Magnesium Bromide

1278

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1279

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1280

C₂H₃Br

vinyl bromide

¹A^'

C_s

1281

C₂H₃I

Vinyl iodide

1282

CH₂FOH

fluoromethanol

1283

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1284

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1285

CHClCH₃

1-chloroethyl radical

²A

C₁

1286

C₂H₅F

fluoroethane

¹A^'

C_s

1287

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1288

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1289

C₂H₅I

Ethyl iodide

1290

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1291

XeF₂

Xenon difluoride

1292

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1293

C₄

Carbon tetramer

³Σ_g

D_∞h

1294

C₄

Carbon tetramer

1295

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1296

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1297

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1298

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1299

C₄H₄

cyclobutadiene

¹A_g

D_2h

1300

C₄H₄

Tetrahedrane

1301

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1302

C₄H₆

1-Methylcyclopropene

¹A

C₁

1303

C₄H₆

Cyclobutene

¹A₁

C_2v

1304

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1305

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1306

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1307

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1308

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1309

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1310

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1311

C₄H₈

methylcyclopropane

¹A^'

C_s

1312

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1313

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1314

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1315

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1316

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1317

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1318

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1319

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1320

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1321

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1322

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1323

Li₃N

trilithium nitride

¹A^'

D_3h

1324

Li₃N

trilithium nitride

¹A₁

C_3v

1325

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1326

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1327

P₄

Phosphorus tetramer

¹A₁

T_d

1328

As₄

Arsenic tetramer

¹A₁

T_d

1329

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1330

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1331

H₂CNCN

cyanamide, methylene

1332

HNCCNH

Ethenediimine

1333

C₃H₃N

acrylonitrile

¹A^'

C_s

1334

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1335

CH₃N₃

methyl azide

¹A^'

C_s

1336

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1337

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1338

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1339

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1340

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1341

CH₅N₃

Guanidine

¹A

C₁

1342

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1343

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1344

H₂NCHCHNH₂

diaminoethylene

1345

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1346

CH₆N₃⁺

guanidinium

¹A₁

D₃

1347

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1348

CH₇N₃

triaminomethane

1349

C₄H₈

cyclobutane

¹A₁

D_2d

1350

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1351

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1352

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1353

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1354

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1355

N(SiH₃)₃

trisilylamine

1356

(CH₃)₃NH⁺

protonated trimethyl amine

1357

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1358

K₂O₂

dipotassium dioxide

1359

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1360

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1361

ONNO

NO dimer

¹A_g

trans C2H

1362

ONNO

NO dimer

¹A₁

cis C2V

1363

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1364

CO₃^--

carbonate

¹A₁^'

D_3h

1365

CS₃^--

Carbonotrithioate

1366

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1367

NO₃^-

nitrate anion

¹A₁^'

D_3h

1368

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1369

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1370

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1371

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1372

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1373

SO₃^--

Sulfate dianion

1374

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1375

SeO₃

selenium trioxide

¹A₁^'

D_3h

1376

S₄

Sulfur tetramer

1377

S₄

Sulfur tetramer

1378

S₄

Sulfur tetramer

1379

TeO₃

Tellurium trioxide

1380

HCO₃^-

bicarbonate anion

1381

HNO₃

Nitric acid

¹A^'

C_s

1382

HSO₃

Hydroxysulfonyl radical

²A

C₁

1383

NH₂NO₂

nitramide

¹A^'

C_s

1384

C₃H₂O

Propadienal

1385

C₃H₂O

Propadienal

1386

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1387

H₂CO₃

Carbonic acid

¹A₁

C_2v

1388

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1389

H₂SO₃

Sulfurous acid

¹A^'

C_s

1390

C₂H₃NO

Nitrosoethylene

1391

CH₃NCO

methylisocyante

1392

HOCH₂CN

cyanomethanol

1393

CH₃COO^-

acetate anion

¹A^'

eclipsed

1394

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1395

CH₃ONO

Methyl nitrite

¹A^'

C₁

1396

NH₂COOH

Carbamic acid

¹A^'

C_s

1397

NH₂COOH

Carbamic acid

¹A

C₁

1398

H₃BO₃

Boric acid

¹A^'

C_3h

1399

H₃AlO₃

Aluminum hydroxide

1400

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1401

C₃H₄O

allenol

¹A^'

C_s

1402

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1403

CH₂CHCHO

Acrolein

¹A^'

C_s

1404

CH₂CHCHO

Acrolein

1405

NH₂CONH₂

Urea

¹A

C₂

1406

NH₂CONH₂

Urea

¹A^'

C_s

1407

NH₂CONH₂

Urea

¹A₁

C_2v

1408

NH₂CSNH₂

Thiourea

¹A

C₂

1409

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1410

CH₃COOH

Acetic acid

¹A^'

C_s

1411

CH₃OCHO

methyl formate

¹A^'

C_s

1412

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1413

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1414

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1415

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1416

CH₂C(OH)NH₂

1-amino vinyl alchohol

1417

CH₃C(OH)=NH

Ethaninidic acid

1418

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1419

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1420

CH₃CONH₂

Acetamide

¹A^'

C₁

1421

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1422

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1423

CH₃CSNH₂

Ethanethioamide

1424

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1425

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1426

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1427

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1428

C₃H₅OH

Cyclopropanol

¹A

C₁

1429

C₃H₆O

2-Propen-1-ol

¹A

C₁

1430

C₃H₆O

Acetone enol

¹A^'

C_s

1431

C₃H₆O

Oxetane

¹A₁

C_2v

1432

C₃H₆O

Oxetane

¹A^'

C_s

1433

C₃H₆O

Propylene oxide

¹A

C₁

1434

CH₃CH₂CHO

Propanal

¹A^'

C_s

1435

CH₃COCH₃

Acetone

¹A₁

C_2v

1436

CH₃COCH₃^-

acetone anion

²A^'

C_s

1437

C₃H₆S

Thietane

¹A^'

C_s

1438

C₃H₆S

Thiirane, methyl-

¹A

C₁

1439

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1440

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1441

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1442

CH₃OOCH₃

dimethylperoxide

¹A

C₂

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

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1671

PO₄^---

phosphate

¹A₁

T_d

1672

SO₄^--

sulfate

¹A₁

T_d

1673

HOONO₂

peroxy nitric acid

¹A

C₁

1674

HSO₄^-

bisulfate anion

¹A^'

C_s

1675

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1676

CHOCOOH

oxo acetic acid

¹A^'

C_s

1677

CHOOCHO

diformyl ether

1678

H₂SO₄

Sulfuric acid

¹A

C₁

1679

H₂SeO₄

Selenic acid

¹A

C₂

1680

C₃H₃NO

Isoxazole

¹A^'

C_s

1681

C₃H₃NO

Oxazole

¹A^'

C_s

1682

C₃H₃NS

Thiazole

1683

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1684

H₃PO₄

Phosphoric Acid

¹A

C₃

1685

C₄H₄O

Furan

¹A₁

C₂

1686

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1687

C₄H₄S

Thiophene

¹A₁

C_2v

1688

C₄H₄Se

selenophene

1689

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1690

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1691

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1692

C₃H₄O₂

propanedial

¹A

C₁

1693

C₃H₄O₂

propenalol

¹A^'

C_s

1694

HOCHCCHOH

allenediol

¹A

C₂

1695

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1696

C₂H₄O₃

trioxolane124

¹A

C₂

1697

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1698

CH₂CHCONH₂

Acrylamide

¹A

C_s

1699

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1700

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1701

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1702

H₂NCH₂COOH

Glycine

¹A^'

C_s

1703

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1704

C₄H₆O

cis-2-butenal

¹A

C_s

1705

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1706

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1707

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1708

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1709

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1710

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1711

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1712

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1713

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1714

CH₂CHSCHCH₂

Divinyl sulfide

1715

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1716

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1717

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1718

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1719

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1720

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1721

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1722

C₃H₇NO

dimethylformamide

¹A^'

C_s

1723

C₃H₇NO

Propanamide

¹A^'

C₁

1724

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1725

C₄H₈O

Cyclobutanol

¹A^'

C₁

1726

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1727

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1728

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1729

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1730

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1731

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1732

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1733

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1734

C₃H₈O₂

Propylene glycol

¹A

C₁

1735

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1736

C₄H₁₀O

1-Butanol

¹A^'

C_s

1737

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1738

C₄H₁₀O

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

¹A

C₁

1739

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1740

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1741

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1742

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1743

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1744

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1745

C₄H₉SH

1-Butanethiol

1746

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1747

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1748

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1749

FNO₃

Fluorine nitrate

¹A^'

C_s

1750

ClONO₂

Chlorine nitrate

¹A^'

C_s

1751

BrONO₂

Bromine nitrate

¹A^'

C_s

1752

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1753

ClO₄^-

perchlorate anion

¹A₁

T_d

1754

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1755

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1756

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1757

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1758

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1759

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1760

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1761

CF₄

Carbon tetrafluoride

¹A₁

T_d

1762

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1763

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1764

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1765

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1766

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1767

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1768

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1769

CCl₄

Carbon tetrachloride

¹A₁

T_d

1770

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1771

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1772

CBrCl₂F

bromodichlorofluoromethane

1773

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1774

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1775

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1776

CBr₂ClF

dibromochlorofluoromethane

1777

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1778

CCl₃I

trichloroiodomethane

1779

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1780

CFClBrI

fluorochlorobromoiodomethane

1781

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1782

CF₂I₂

difluorodiiodomethane

1783

CBr₄

Carbon tetrabromide

¹A₁

T_d

1784

CCl₂I₂

dichlorodiiodomethane

1785

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1786

GeBr₄

Germanium tetrabromide

1787

CI₄

tetraiodomethane

1788

SiI₄

silicon tetraiodide

1789

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1790

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1791

SeF₄

Selenium tetrafluoride

1792

SCl₄

Sulfur tetrachloride

1793

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1794

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1795

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1796

HClO₄

perchloric acid

¹A

C_s

1797

HSO₃F

Fluorosulfonic acid

¹A

C₁

1798

CF₃OH

trifluoromethanol

¹A^'

C_s

1799

CH₂ClCCCl

1,3-dichloropropyne

1800

CHCl₂CCH

3,3-dichloropropyne

1801

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1802

CHCl₂CHO

dichloroacetaldehyde

1803

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1804

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1805

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1806

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1807

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1808

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1809

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1810

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1811

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1812

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1813

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1814

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1815

CH₂FCH₂CH₂F

1,3-difluoropropane

1816

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1817

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1818

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1819

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1820

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1821

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1822

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1823

CH₃CClCHCH₃

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

¹A^'

C_s

1824

CH₃CClCHCH₃

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

¹A^'

C_s

1825

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1826

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1827

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1828

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1829

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1830

XeF₄

Xenon tetrafluoride

1831

C₂H₂N₂O

Furazan

1832

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1833

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1834

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1835

C₆H₄

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

¹A_g

C_s

1836

C₆H₄

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

¹A₁

C_2v

1837

C₆H₄

Benzyne

¹A₁

C_2v

1838

C₆H₅

phenyl

²A₁

C_2v

1839

C₆H₅^-

phenyl anion

¹A₁

C_2v

1840

C₆H₆

Prismane

1841

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1842

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1843

C₆H₆

Benzene

¹A_1g

D_6h

1844

C₆H₆

Benzvalene

¹A₁

C_2v

1845

C₆H₆

Dewar Benzene

1846

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1847

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1848

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1849

C₆H₈

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

¹A_g

C_s

1850

C₆H₈

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

¹A^'

C_2h

1851

C₆H₈

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

¹A₁

C_2v

1852

C₆H₈

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

¹A₁

C_2v

1853

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1854

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1855

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1856

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1857

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1858

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1859

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1860

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1861

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1862

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1863

C₆H₁₀

1-Hexyne

¹A^'

C_s

1864

C₆H₁₀

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

¹A_g

C_2h

1865

C₆H₁₀

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

¹A^'

C_s

1866

C₆H₁₀

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

¹A^'

C_s

1867

C₆H₁₀

2-Hexyne

¹A^'

C₁

1868

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1869

C₆H₁₀

cyclohexene

¹A

C₂

1870

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1871

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1872

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1873

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1874

C₆H₁₂

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

¹A^'

C_s

1875

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1876

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1877

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1878

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1879

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1880

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1881

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1882

C₆H₁₂

3-methylenepentane

¹A

C₁

1883

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1884

C₆H₁₂

Cyclohexane

¹A

twist boat

1885

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1886

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1887

C₆H₁₂

hex-1-ene

¹A^'

C_s

1888

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1889

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1890

C₆H₁₄

Hexane

¹A_g

C_2h

1891

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1892

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1893

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1894

N₃P₃

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

1895

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1896

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1897

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1898

CH₃N₅

5-Aminotetrazole

¹A

C₁

1899

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1900

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1901

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1902

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1903

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1904

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1905

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1906

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1907

C₅H₅N

Pyridine

¹A₁

C_2v

1908

B₃N₃H₆

borazine

¹A₁^'

D_3h

1909

C₆H₆

Fulvene

¹A₁

C_2v

1910

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1911

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1912

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1913

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1914

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1915

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1916

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1917

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1918

C₅H₉N

Pentanenitrile

¹A^'

C_s

1919

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1920

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1921

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1922

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1923

C₅H₁₁N

Piperidine

¹A^'

NH axial

1924

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1925

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1926

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1927

C₂O₄^--

oxalate anion

¹A₁

D_2d

1928

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1929

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1930

C₃H₂O₃

vinylene carbonate

1931

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1932

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1933

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1934

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1935

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1936

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1937

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1938

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1939

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1940

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1941

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1942

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1943

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1944

C₄H₅NS

4-Methylthiazole

¹A

C₁

1945

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1946

C₅H₆O

2H-Pyran

1947

C₅H₆O

2-methylfuran

¹A^'

C_s

1948

C₅H₆O

3-Methylfuran

¹A^'

C_s

1949

C₅H₆O

Pentadienal

1950

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1951

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1952

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1953

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1954

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1955

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1956

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1957

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1958

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1959

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1960

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1961

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1962

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_G

C_i

1963

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1964

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1965

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1966

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1967

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1968

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1969

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1970

C₄H₇NO

Methacrylamide

¹A

C₁

1971

C₄H₇NO

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

¹A^'

C₁

1972

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1973

C₃H₇ONO

Propyl nitrite

¹A

C₁

1974

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1975

NH₂COOC₂H₅

Urethane

¹A

C₁

1976

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1977

C₅H₈O

Cyclopentanone

¹A

C₂

1978

C₅H₈O

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

¹A

C₁

1979

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1980

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1981

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1982

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1983

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1984

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1985

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1986

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1987

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1988

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1989

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1990

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1991

C₄H₉NO

Butanamide

¹A

C₁

1992

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1993

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1994

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1995

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1996

C₅H₁₀O

2-Pentanone

¹A

C₁

1997

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1998

C₅H₁₀O

Cyclopentanol

¹A

C₁

1999

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

2000

C₅H₁₀O

Pentanal

¹A^'

C₁

2001

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2002

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2003

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2004

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2005

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2006

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2007

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2008

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2009

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2010

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2011

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2012

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2013

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2014

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2015

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2016

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2017

C₅H₁₂O

2-Pentanol

¹A

C₁

2018

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2019

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2020

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2021

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2022

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2023

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2024

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2025

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2026

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2027

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2028

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2029

C₅H₁₂S

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

¹A^'

C₁

2030

C₄F₂

difluorobutadiyne

2031

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2032

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2033

B₂F₄

Diboron tetrafluoride

¹A

D₂

2034

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2035

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2036

C₂ClF₃

Ethene, chlorotrifluoro-

2037

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2038

CFClCClF

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

¹A_G

C_2h

2039

CFClCFCl

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

¹A₁

C_2v

2040

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2041

C₂Br₄

tetrabromoethene

2042

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2043

SiF₅^-

silicon pentafluoride anion

2044

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2045

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2046

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2047

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2048

SF₅

Sulfur pentafluoride

²A₁

C_4v

2049

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2050

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2051

IF₅

pentafluoroiodine

2052

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2053

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2054

CHFClCHClF

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

¹A_G

C_i

2055

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2056

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2057

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2058

CHFClCHFCl

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

¹A

C₂

2059

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2060

CHCl₂CHCl₂

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

2061

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2062

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2063

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2064

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2065

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2066

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2067

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2068

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2069

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2070

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2071

C₄H₈Cl₂

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

¹A_g

C_i

2072

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2073

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2074

C₄H₈O₂

Butanoic acid

¹A

C₁

2075

C₆H₅CH₂

benzyl radical

²B₁

C_s

2076

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2077

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2078

C₇H₈

Norbornadiene

¹A₁

C_2v

2079

C₇H₁₂

Norbornane

¹A₁

C_2v

2080

C₇H₁₄

cycloheptane

¹A

C₂

2081

C₇H₁₆

2-methylhexane

¹A

C₁

2082

C₇H₁₆

3-methylhexane

¹A

C₁

2083

CH(CN)₃

tricyanomethane

2084

HN=C=C(CN)₂

Dicyanoketenimine

2085

C₆H₅NH₂

aniline

¹A^'

C_s

2086

C₆H₁₃N

cyclohexanamine

¹A

C₁

2087

C₆H₁₅N

triethylamine

¹A

C₃

2088

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2089

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2090

C₅H₄O₂

furfural

¹A^'

OCCO cis

2091

C₅H₄O₂

furfural

¹A^'

OCCO trans

2092

C₆H₅OH

phenol

¹A^'

C_s

2093

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2094

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2095

C₅H₈O₂

Acetylacetone

¹A

C₂

2096

C₇H₁₀

Norbornene

2097

C₆H₁₂O

Oxepane

2098

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2099

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2100

F₂CCCF₂

tetrafluoroallene

2101

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2102

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2103

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2104

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2105

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2106

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2107

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2108

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2109

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2110

C₆H₅Br

bromobenzene

¹A₁

C_2v

2111

C₈H₆

Calicene

¹A₁

C_2v

2112

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2113

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2114

C₈H₆

Pentalene

¹A_g

C_2h

2115

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2116

C₈H₈

cubane

¹A_1G

O_h

2117

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2118

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2119

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2120

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2121

C₈H₁₆

cyclooctane

¹A₁

D_4d

2122

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2123

C₈H₁₈

Octane

¹A_G

C_2h

2124

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2125

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2126

S₄N₄

Tetrasulfur tetranitride

2127

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2128

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2129

C₆H₅OCH₃

Anisole

¹A^'

C_s

2130

C₅H₉NO₂

Proline

¹A

C₁

2131

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2132

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2133

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2134

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2135

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2136

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2137

CF₂ClCF₂Cl

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

¹A_g

C_2h

2138

CF₂ClCFCl₂

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

¹A

C₁

2139

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2140

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2141

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2142

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2143

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2144

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2145

C₆H₄Cl₂

1,4-dichlorobenzene

2146

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2147

C₉H₈

Indene

¹A^'

C_s

2148

C₉H₈

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

¹A₁

D_2d

2149

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2150

C₉H₂₀

Nonane

¹A₁

C_2v

2151

C(CN)₄

tetracyanomethane

¹A₁

T_d

2152

C₅H₄N₄

purine

¹A

C_s

2153

C₈H₇N

Indole

¹A^'

C_s

2154

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2155

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2156

C₆H₅COOH

benzoic acid

¹A^'

C_s

2157

CH₃COC₆H₅

acetophenone

¹A

C₁

2158

C₃Cl₃N₃

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

¹A₁^'

D_3h

2159

C₃F₆

hexafluoropropene

2160

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2161

C₈H₁₈O

1-Octanol

2162

C₁₀H₈

Azulene

¹A₁

C_2v

2163

C₁₀H₈

naphthalene

¹A_g

D_2h

2164

C₁₀H₁₀

bullvalene

2165

C₁₀H₁₆

adamantane

¹A₁

T_d

2166

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2167

C₁₀H₂₂

Decane

¹A_G

C_2h

2168

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2169

C₄F₆

perfluorobutadiene

¹A

C₂

2170

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2171

C₃F₈

perfluoropropane

¹A₁

C_2v

2172

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2173

C₁₂H₈

biphenylene

¹A_g

D_2h

2174

C₁₂H₁₀

biphenyl

¹A

D₂

2175

C₁₂H₁₀

Heptalene

¹A

C₂

2176

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2177

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2178

S₂F₁₀

disulphur decafluoride

2179

C₁₃H₁₀

Fluorene

2180

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2181

C₁₄H₁₄

Bibenzyl

¹A

C₂

2182

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2183

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2184

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2185

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2186

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2187

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	ZnCH₂	Zinc methylene	znch2
26	CuCH₃	monomethyl copper	cuch3
27	ZnCH₃	Zinc monomethyl	znch3
28	SiN	Silicon nitride	sin
29	TiN	Titanium mononitride	tin
30	SbN	Antimony nitride	sbn
31	HCP	Phosphaethyne	hcp
32	HPO	Hydrogen phosphorus oxide	hpo
33	CuO	Copper Monoxide	cuo
34	BeS	beryllium sulfide	bes
35	MgS	magnesium sulfide	mgs
36	CS	carbon monosulfide	cs
37	SeO⁺	selenium monoxide cation	seo+
38	H₂ONH₃	Water Ammonia Dimer	h2onh3
39	KF	Potassium Fluoride	kf
40	KCl	Potassium Chloride	kcl
41	CuF	Copper monofluoride	cuf
42	CuCl	Copper monochloride	cucl
43	KBr	Potassium Bromide	kbr
44	KI	Potassium Iodide	ki
45	ZnF^-	Zinc monofluoride anion	znf-
46	ZnF⁺	Zinc monofluoride cation	znf+
47	BCl	boron monochloride	bcl
48	CCl	carbon monochloride	ccl
49	PF	phosphorus monofluoride	pf
50	PCl	phosphorus chloride	pcl
51	SbF	Antimony monofluoride	sbf
52	SbCl	Antimony monochloride	sbcl
53	ClF^-	clorine monofluoride anion	clf-
54	IF	Iodine monofluoride	if
55	ICl	Iodine monochloride	icl
56	IBr	Iodine monobromide	ibr
57	I₂	Iodine diatomic	i2
58	FHF	Hydrogen difluoride	fhf
59	CH₃I	methyl iodide	ch3i
60	Zn(CH₃)₂	dimethyl zinc	dmz
61	CuCN	Copper cyanide	cucn
62	HCNN	diazomethyl radical	hcnn
63	NH₂BHNH₂	diaminoborane	nh2bhnh2
64	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
65	BO₂	Boron dioxide	bo2
66	CS₂H⁺	Carbon disulfide, protonated	cs2h+
67	HNNO	nitrosoazane	hnno
68	CH₃CO^-	Acetyl anion	ch3co-
69	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
70	H₂OH₂CO	water formaldehyde dimer	h2oh2co
71	CH₃OHH₂O	methanol water dimer	ch3ohh2o
72	H₂OCH₃OH	water methanol dimer	h2och3oh
73	ZnCl₂	Zinc dichloride	zncl2
74	CH₂CHF⁺	fluoroethene cation	ch2chf+
75	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
76	B(CH₃)₃	trimethylborane	bme3
77	SiH(CH₃)₃	trimethylsilane	trimsi
78	C₃H₇N	Azetidine	azet
79	As(CH₃)₃	trimethyl arsine	tmas
80	Li₂O₂	dilithium dioxide	li2o2
81	C₂H₂CO	cyclopropenone	c2h2co
82	HCCCHO	2-propynal	hcccho
83	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
84	H₂CS₃	thiocarbonic acid	h2cs3
85	C₃H₄O	2-Propyn-1-ol	c107197
86	C₃H₄O	Methylketene	c6004440
87	NH₂CONH₂⁺	Urea cation	urea+
88	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
89	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
90	HCOOHH₂O	Formic acid water dimer	hcoohh2o
91	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
92	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
93	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
94	Na₂F₂	Sodium Fluoride Dimer	na2f2
95	AlBr₃	Aluminum Bromide	albr3
96	ClO₃	Chlorine trioxide	clo3
97	BrO₃^-	Bromate anion	bro3-
98	AsBr₃	Arsenic tribromide	asbr3
99	BrF₃	Bromine trifluoride	brf3
100	CHCl₂I	dichloroiodomethane	chcl2i
101	CHBr₃	bromoform	chbr3
102	CHI₃	Iodoform	chi3
103	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
104	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
105	CH₂CFCH₃	2-fluoropropene	2fpro
106	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
107	C₅H₇	1,3-pentadienyl radical	pdyl
108	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
109	C₂H₃N₃	1H-1,2,4-Triazole	c288880
110	C₄H₅N	2H-pyrrole	pyrrole2
111	C₄H₅N	3H-pyrrole	pyrrole3
112	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
113	C₃H₆N₂	3-Aminopropionitrile	c151188
114	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
115	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
116	C₄H₄O⁺	Furan cation	furan+
117	C₄H₈O	Furan, tetrahydro-	thf
118	C₄H₁₀O⁺	1-Butanol cation	butanol1+
119	CCl₄⁺	Carbon tetrachloride cation	ccl4+
120	CF₃I	trifluoroiodomethane	cf3i
121	CBr₃I	tribromoiododmethane	cbr3i
122	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
123	CHClCCHCl	1,3-dichloroallene	chclcchcl
124	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
125	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
126	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
127	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
128	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
129	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
130	C₄H₉F	1-fluorobutane	butaf1
131	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
132	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
133	C₆H₆⁺	Benzene cation	c6h6+
134	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
135	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
136	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
137	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
138	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
139	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
140	C₅H₅N	E-2,4-pentadienenitrile	bdcn
141	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
142	Li₂CO₃	Lithium Carbonate	li2co3
143	C₄H₄O₂	2(5H)-Furanone	furanone
144	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
145	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
146	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
147	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
148	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
149	CH₃CH(NH₂)COOH	Alanine	alanine
150	CH₃NHCH₂COOH	Sarcosine	sarcosine
151	NH₂CH₂CH₂COOH	β–alanine	betaalanine
152	C₅H₁₂O	3-Pentanol	pentan3ol
153	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
154	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
155	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
156	C₂FCl₃	fluorotrichloroethene	c2fcl3
157	SbCl₅	Antimony pentachloride	sbcl5
158	BrF₅	bromine pentafluoride	brf5
159	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
160	C₆H₅CH₃	toluene	toluene
161	C₇H₈	cycloheptatriene	cht
162	C₇H₈	Quadricyclane	qucy
163	C₇H₁₆	heptane	heptane
164	C₆H₇N	2-Methylpyridine	mp
165	N₂O₅	Dinitrogen pentoxide	n2o5
166	C₆H₅O	phenoxy radical	phenoxy
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	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
196	IF₇	Iodine heptafluoride	if7
197	C₆H₄F₂	metadifluorobenzene	mdfb
198	Fe(CO)₅	Iron pentacarbonyl	ipc
199	Fe(C₅H₅)₂	ferrocene	fecp2
200	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
201	C₁₂H₈	Acenaphthylene	acenaph
202	C₁₄H₁₀	Phenanthrene	phenanthrene
203	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

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgS

magnesium sulfide

mgs

carbon monosulfide

SeO⁺

selenium monoxide cation

seo+

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

As(CH₃)₃

trimethyl arsine

tmas

Li₂O₂

dilithium dioxide

li2o2

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

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

BrF₃

Bromine trifluoride

brf3

100

CHCl₂I

dichloroiodomethane

chcl2i

101

CHBr₃

bromoform

chbr3

102

CHI₃

Iodoform

chi3

103

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

104

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

105

CH₂CFCH₃

2-fluoropropene

2fpro

106

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

107

C₅H₇

1,3-pentadienyl radical

pdyl

108

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

109

C₂H₃N₃

1H-1,2,4-Triazole

c288880

110

C₄H₅N

2H-pyrrole

pyrrole2

111

C₄H₅N

3H-pyrrole

pyrrole3

112

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

113

C₃H₆N₂

3-Aminopropionitrile

c151188

114

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

115

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

116

C₄H₄O⁺

Furan cation

furan+

117

C₄H₈O

Furan, tetrahydro-

thf

118

C₄H₁₀O⁺

1-Butanol cation

butanol1+

119

CCl₄⁺

Carbon tetrachloride cation

ccl4+

120

CF₃I

trifluoroiodomethane

cf3i

121

CBr₃I

tribromoiododmethane

cbr3i

122

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

123

CHClCCHCl

1,3-dichloroallene

chclcchcl

124

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

125

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

126

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

127

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

128

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

129

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

130

C₄H₉F

1-fluorobutane

butaf1

131

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

132

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

133

C₆H₆⁺

Benzene cation

c6h6+

134

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

135

C₆H₈

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

c30830207

136

C₆H₁₂

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

dmcb12t

137

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

138

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

139

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

140

C₅H₅N

E-2,4-pentadienenitrile

bdcn

141

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

142

Li₂CO₃

Lithium Carbonate

li2co3

143

C₄H₄O₂

2(5H)-Furanone

furanone

144

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

145

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

146

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

147

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

148

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

149

CH₃CH(NH₂)COOH

Alanine

alanine

150

CH₃NHCH₂COOH

Sarcosine

sarcosine

151

NH₂CH₂CH₂COOH

β–alanine

betaalanine

152

C₅H₁₂O

3-Pentanol

pentan3ol

153

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

154

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

155

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

156

C₂FCl₃

fluorotrichloroethene

c2fcl3

157

SbCl₅

Antimony pentachloride

sbcl5

158

BrF₅

bromine pentafluoride

brf5

159

C₄H₈Cl₂

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

c2211678

160

C₆H₅CH₃

toluene

161

C₇H₈

cycloheptatriene

cht

162

C₇H₈

Quadricyclane

qucy

163

C₇H₁₆

heptane

164

C₆H₇N

2-Methylpyridine

165

N₂O₅

Dinitrogen pentoxide

n2o5

166

C₆H₅O

phenoxy radical

phenoxy

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

CF₃CCl₃

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

cf3ccl3

196

IF₇

Iodine heptafluoride

if7

197

C₆H₄F₂

metadifluorobenzene

mdfb

198

Fe(CO)₅

Iron pentacarbonyl

ipc

199

Fe(C₅H₅)₂

ferrocene

fecp2

200

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

201

C₁₂H₈

Acenaphthylene

acenaph

202

C₁₄H₁₀

Phenanthrene

phenanthrene

203

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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