CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3PW91 /6-311G**

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu	Copper atom	²S	K_h
26	Cu^-	Copper atom anion	¹S	K_h
27	Cu⁺	Copper atom cation	¹S	K_h
28	LiH	Lithium Hydride	¹Σ	C_∞v
29	LiH^-	lithium hydride anion	²Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH^-	sodium hydride anion	²Σ	C_∞v
33	NaH⁺	sodium hydride cation	²Σ	C_∞v
34	KH	Potassium hydride	¹Σ	C_∞v
35	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
36	CuH	Copper monohydride	¹Σ	C_∞v
37	Be	Beryllium atom	¹S	K_h
38	Be^-	Beryllium atom anion	²P	K_h
39	Be⁺	Beryllium atom cation	²S	K_h
40	Mg	Magnesium atom	¹S	K_h
41	Mg^-	Magnesium atom anion	²P	K_h
42	Mg⁺	Magnesium atom cation	²S	K_h
43	Ca	Calcium atom	¹S	K_h
44	Ca^-	Calcium atom anion	²D	K_h
45	Ca⁺	Calcium atom cation	²S	K_h
46	Zn	Zinc atom	¹S	K_h
47	BeH	beryllium monohydride	²Σ	C_∞v
48	BeH^-	berylium monohydride anion	¹Σ	C_∞v
49	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
50	MgH	magnesium monohydride	²Σ	C_∞v
51	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
52	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
53	CaH	Calcium monohydride	²Σ	C_∞v
54	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
55	TiH	Titanium monohydride	⁴Φ	C_∞v
56	ZnH	Zinc monohydride	²Σ	C_∞v
57	ZnH⁺	Zinc, protonated
58	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
59	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
60	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
61	BeH₂⁺	Beryllium dihydride cation
62	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
63	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹A₁	C_2v
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄^-	Methane anion	²A₁	C_3v
161	CH₄⁺	Methane cation	²B₁	C_2v
162	CH₄⁺	Methane cation	²T₂	T_d
163	CH₄⁺	Methane cation	²B₂	D_2d
164	CHD₃	methane-d3	¹A₁	C_3v
165	SiH₂D₂	silane-d2
166	SiH₄	Silane	¹A₁	T_d
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	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	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
201	ND₃	Ammonia-d3	¹A₁	C_3v
202	NH₃	Ammonia	¹A₁	C_3v
203	NH₃^-	Ammonia anion	²A₁	C_3v
204	NH₃⁺	ammonia cation	²A₂^"	D_3h
205	PH₃	Phosphine	¹A₁	C_3v
206	PH₃⁺	Phosphine cation	²A₁	C_3v
207	AsH₃	Arsine	¹A₁	C_3v
208	AsH₃⁺	Arsine cation	²A₁	C_3v
209	AsH₄⁺	Arsonium
210	NH₄	Ammonium radical
211	NH₄⁺	ammonium cation	¹A₁	T_d
212	PH₄	Phosphoranyl radical
213	PH₄⁺	phosphonium cation
214	O	Oxygen atom	³S	K_h
215	O^-	Oxygen atom anion	²P	K_h
216	O⁺	Oxygen atom cation	⁴S	K_h
217	S	Sulfur atom	³P	K_h
218	S	Sulfur atom
219	S^-	Sulfur atom anion	²P	K_h
220	S⁺	Sulfur atom cation	⁴S	K_h
221	Se	Selenium atom	³P	K_h
222	Se^-	Selenium atom anion	²P	K_h
223	Se⁺	Selenium atom cation	⁴S	K_h
224	DO	Hydroxyl-d	²Π	C_∞v
225	OH	Hydroxyl radical	²Π	C_∞v
226	OH^-	hydroxide anion	¹Σ	C_∞v
227	OH⁺	hydoxyl cation	³Σ	C_∞v
228	OH⁺	hydoxyl cation	¹Σ	C_∞v
229	DS	Mercapto-d	²Π	C_∞v
230	HS	Mercapto radical	²Π	C_∞v
231	HS^-	mercapto anion	¹Σ	C_∞v
232	HS⁺	sulfur monohydride cation	³Σ	C_∞v
233	CrH	Chromium hydride	⁶Σ	C_∞v
234	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
235	HSe	Selenium monohydride	²Π	C_∞v
236	HSe^-	selenium monohydride anion	¹Σ	C_∞v
237	HSe⁺	selenium monohydride cation	³Σ	C_∞v
238	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
239	D₂O	Deuterium oxide	¹A₁	C_2v
240	H₂O	Water	¹A₁	C_2v
241	H₂O^-	water anion	²A₁	C_2v
242	H₂O^-	water anion	²A^'	C_s
243	H₂O⁺	water cation	²B₁	C_2v
244	HDO	Water-d1	¹A₁	C_2v
245	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
246	H₂S	Hydrogen sulfide	¹A₁	C_2v
247	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
248	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
249	H₂Se	Hydrogen selenide	¹A₁	C_2v
250	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
251	H₃O⁺	hydronium cation	¹A₁	C_3v
252	H₃S⁺	Sulfonium cation	¹A₁	C_3v
253	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
254	F	Fluorine atom	²P	K_h
255	F^-	Fluorine atom anion	¹S	K_h
256	F⁺	Fluorine atom cation	³S	K_h
257	F⁺	Fluorine atom cation	¹D	K_h
258	Cl	Chlorine atom	²P	K_h
259	Cl^-	Chlorine atom anion	¹S	K_h
260	Cl⁺	Chlorine atom cation	³P	K_h
261	Cl⁺	Chlorine atom cation	¹D	K_h
262	Br	Bromine atom	²P	K_h
263	Br^-	Bromine atom anion	¹S	K_h
264	Br⁺	Bromine atom cation	³P	K_h
265	DF	Hydrofluoric acid-d	¹Σ	C_∞v
266	HF	Hydrogen fluoride	¹Σ	C_∞v
267	HF^-	hydrogen fluoride anion	²Σ	C_∞v
268	HF⁺	hydrogen fluoride cation	²Π	C_∞v
269	DCl	Hydrochloric acid-d	¹Σ	C_∞v
270	HCl	Hydrogen chloride	¹Σ	C_∞v
271	HCl^-	hydrogen chloride anion	²Σ	C_∞v
272	HCl⁺	hydrogen chloride cation	²Π	C_∞v
273	HBr	hydrogen bromide	¹Σ	C_∞v
274	HBr^-	hydrogen bromide anion	²Σ	C_∞v
275	HBr⁺	hydrogen bromide cation	²Π	C_∞v
276	HI	Hydrogen iodide	¹Σ	C_∞v
277	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
278	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
279	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
280	Ne	Neon atom	¹S	K_h
281	Ne	Neon atom
282	Ne^-	Neon atom anion	²S	K_h
283	Ne⁺	Neon atom cation	²P	K_h
284	Ar	Argon atom	¹S	K_h
285	Ar^-	Argon atom anion	²S	K_h
286	Ar⁺	Argon atom cation	²P	K_h
287	Kr	Krypton atom	¹S	K_h
288	Kr⁺	Krypton cation	²P	K_h
289	HeLi⁺	Helium Lithium cation
290	NeH	neon hydrogen	²Σ	C_∞v
291	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
292	ArH⁺	Argon hydride cation	¹Σ	C_∞v
293	KrH⁺	Protonated Krypton	¹Σ	C_∞v
294	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
295	Li₂	Lithium diatomic	¹Σ_g	D_∞v
296	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
297	NaLi	lithium sodium	¹Σ	C_∞v
298	NaLi^-	lithium sodium anion	²Σ	C_∞v
299	NaLi⁺	lithium sodium cation	²Σ	C_∞v
300	LiK	Lithium Potassium	¹Σ	C_∞v
301	Na₂	Sodium diatomic	¹Σ_g	D_∞h
302	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
303	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
304	NaK	Sodium Potassium	¹Σ	C_∞v
305	NaK⁺	Sodium Potassium diatomic cation		1
306	K₂	Potassium diatomic	¹Σ_g	D_∞h
307	Cu₂	Copper diatomic	¹Σ_g	D_∞h
308	LiBe	Lithium Beryllium	²Σ	C_∞v
309	LiMg	Lithium magnesium	²Σ	C_∞v
310	NaBe	Sodium Beryllium	²Σ	C_∞v
311	NaMg	Sodium Magnesium	²Σ	C_∞v
312	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
313	Be₂	Beryllium diatomic	³Π_g	D_∞h
314	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
315	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
316	BeMg	Beryllium Magnesium	¹Σ	C_∞v
317	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
318	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
319	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
320	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
321	LiB	Lithium boride	³Π	C_∞v
322	LiAl	Lithium Aluminum
323	NaAl	Sodium aluminum	¹Σ	C_∞v
324	BeB	Beryllium monoboride	²Π	C_∞v
325	B₂	Boron diatomic	³Σ_g	D_∞h
326	B₂	Boron diatomic	¹Σ_g	D_∞h
327	B₂	Boron diatomic	⁵Σ_u	D_∞h
328	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
329	B₂⁺	Boron diatomic cation	²Π	D_∞h
330	BAl	Boron Aluminum	³Σ	C_∞v
331	Al₂	Aluminum diatomic	³Σ_g	D_∞h
332	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
333	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
334	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
335	BGa	Boron Gallium	³Σ	C_∞v
336	AlGa	Aluminum Gallium	³Σ	C_∞v
337	AlGa	Aluminum Gallium	¹Σ	C_∞v
338	Ga₂	Gallium diatomic	³P_iu
339	HBBH	Diborane(2)	³Σ_G	D_∞h
340	LiBH₄	Lithium borohydride	¹A₁	C_3v
341	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
342	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
343	B₂H₆	Diborane	¹A_g	D_2h
344	B₂H₆⁺	Diborane cation
345	Al₂H₆	dialane	¹A_G	D_2h
346	Ga₂H₆	digallane	¹A_G	D_2h
347	LiC	Lithium Carbide	⁴Σ	C_∞v
348	BeC	Beryllium Carbide	³Σ^-	C_∞v
349	BeC	Beryllium Carbide
350	CaC	Calcium monocarbide
351	BC	boron monocarbide	⁴Σ^-	C_∞v
352	BC	boron monocarbide	²Π	C_∞v
353	BC^-	boron monocarbide anion	³Π_u	C_∞v
354	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
355	BC⁺	boron monocarbide cation	³Σ	C_∞v
356	BC⁺	boron monocarbide cation	¹Σ	C_∞v
357	AlC	Aluminum carbide	⁴Σ	C_∞v
358	BSi	Boron silicide	⁴Σ	C_∞v
359	BSi	Boron silicide	²Σ	C_∞v
360	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
361	C₂	Carbon diatomic	³Π_u	D_∞h
362	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
363	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
364	C₂⁺	carbon diatomic cation	²Π	D_∞h
365	SiC	silicon monocarbide	³Σ	C_∞v
366	SiC	silicon monocarbide	¹Σ	C_∞v
367	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
368	SiC⁺	silicon monocarbide cation	²Π	C_∞v
369	Si₂	Silicon diatomic	³Σ_g	D_∞h
370	Si₂	Silicon diatomic	¹Σ_g	D_∞h
371	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
372	Si₂⁺	silcon diatomic cation	²Π	D_∞h
373	GeC	Germanium monocarbide	¹Σ	C_∞v
374	GeC	Germanium monocarbide
375	SiGe	Silicon Germanium
376	Ge₂	Germanium diatomic	³Σ_g	D_∞h
377	C₂H	Ethynyl radical	²Σ	C_∞v
378	C₂H^-	Ethynyl anion	¹Σ	C_∞v
379	C₂H⁺	Ethynyl cation	³Π	C_∞v
380	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
381	ZnCH₂	Zinc methylene	³B₁	C_2v
382	ZnCH₂	Zinc methylene	¹A₁	C_2v
383	ZnCH₂	Zinc methylene	¹A^'	C_s
384	C₂H₂	Acetylene	¹Σ_g	D_∞h
385	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
386	C₂H₂⁺	acetylene cation
387	CCH₂	vinylidene	¹A₁	C_2v
388	CCH₂	vinylidene	³B₂	C_2v
389	H₂CC^-	vinylidene anion
390	HCCH^-	acetylene anion
391	HCCH^-	acetylene anion
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	Si₂H₂	disilyne
395	Si₂H₂	disilyne
396	CH₃Li	methyl lithium	¹A₁	C_3v
397	CuCH₃	monomethyl copper	¹A₁	C_3v
398	ZnCH₃	Zinc monomethyl	²A₁	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	C₂H₆	Ethane	¹A_1g	D_3d
419	C₂H₆	Ethane	¹A₁^'	D_3h
420	C₂H₆⁺	ethane cation	²B_g	C_2h
421	C₂H₆⁺	ethane cation	²A_g	C_i
422	CH₃SiH₃	methyl silane	¹A₁	C₃
423	Si₂H₆	disilane	¹E_u	D_3d
424	GeH₃CH₃	methyl germane	¹A₁	C_3v
425	C₂H₇⁺	Ethane, protonated	¹A	C₂
426	LiN	Lithium Nitride	³Σ	C_∞v
427	LiN	Lithium Nitride	¹Σ	C_∞v
428	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
429	LiP	Lithium monophosphide
430	LiP	Lithium monophosphide
431	BeN	Beryllium mononitride	⁴Σ	C_∞v
432	BeN	Beryllium mononitride	²Π	C_∞v
433	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
434	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
435	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
436	MgN	Magnesium Nitride
437	MgN	Magnesium Nitride
438	BN^-	boron nitride anion	²Σ	C_∞v
439	AlN^-	aluminum mononitride anion	²Σ	C_∞v
440	AlN⁺	aluminum mononitride cation	²Π	C_∞v
441	BP	Boron monophosphide	³Π	C_∞v
442	BP	Boron monophosphide	¹Σ	C_∞v
443	AlP	Aluminum monophosphide	³Σ	C_∞v
444	AlP	Aluminum monophosphide	³Π	C_∞v
445	AlP	Aluminum monophosphide	¹Σ	C_∞v
446	GaN	Gallium mononitride	³Π	C_∞v
447	GaN	Gallium mononitride	¹Σ	C_∞v
448	GaP	Gallium monophosphide	³Σ	C_∞v
449	GaP	Gallium monophosphide	¹Σ	C_∞v
450	GaAs	Gallium arsenide	³Π
451	GaAs	Gallium arsenide	¹Σ
452	BN	boron nitride	³Π	C_∞v
453	BN	boron nitride	¹Σ	C_∞v
454	BN⁺	boron nitride cation	²Π	C_∞v
455	AlN	Aluminum nitride	³Π_i	C_∞v
456	AlN	Aluminum nitride	¹Σ	C_∞v
457	CN	Cyano radical	²Σ	C_∞v
458	CN^-	cyanide anion	¹Σ	C_∞v
459	CN⁺	Cyano cation	¹Σ	C_∞v
460	CP	Carbon monophosphide	²Σ	C_∞v
461	CP^-	carbon monophosphide anion	¹Σ	C_∞v
462	CP⁺	carbon monophosphide cation	³Σ	C_∞v
463	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
464	SiN	Silicon nitride	²Σ	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	HCN	Hydrogen cyanide	¹Σ	C_∞v
486	HCN^-	Hydrogen cyanide anion	²A^'	C_s
487	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
488	HNC⁺	hydrogen isocyanide cation
489	HCP	Phosphaethyne	¹Σ	C_∞v
490	HCP⁺	Phosphaethyne cation
491	NNH	Dinitrogen monohydride	²A^'	C_s
492	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
493	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
494	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
495	LiNH₂	lithium amide
496	HBNH	Boranimine	¹Σ	C_∞v
497	CNH₂	Aminomethylidyne radical	²B₂	C_2v
498	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
499	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
500	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride 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

CaH₂

Calcium Hydride

¹A₁

C_2v

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

100

BH₃⁺

boron trihydride cation

²B₂

C_2v

101

BH₃⁺

boron trihydride cation

C_2v

102

AlH₃

aluminum trihydride

¹A₁^'

D_3h

103

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

104

AlH₃^-

aluminum trihydride anion

C_3v

105

AlH₃⁺

aluminum trihydride cation

²E

D_3h

106

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

107

ScH₃

Scandium trihydride

¹A₁^'

D_3h

108

ScH₃

Scandium trihydride

¹A₁

C_3v

109

GaH₃

Gallium trihydride

¹A₁^'

D_3h

110

BH₄

borohydride

²B₂

C_2v

111

BH₄^-

borohydride anion

¹A₁

T_d

112

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

113

Carbon atom

³P₀

K_h

114

Carbon atom

³P₁

K_h

115

C^-

Carbon atom anion

⁴S

K_h

116

C^-

Carbon atom anion

²D

K_h

117

C⁺

Carbon atom cation

²P

K_h

118

Silicon atom

³P

K_h

119

Silicon atom

¹S

K_h

120

Si^-

Silicon atom anion

⁴S

K_h

121

Si⁺

Silicon atom cation

²P

K_h

122

Titanium atom

³F

K_h

123

Germanium atom

³P

K_h

124

Ge^-

Germanium anion

⁴S

K_h

125

Ge⁺

Germanium cation

²P

K_h

126

Methylidyne

²Π_1/2

C_∞v

127

Methylidyne

⁴Σ^-

C_∞v

128

CH^-

methylidyne anion

³Σ

C_∞v

129

CH⁺

Methylidyne cation

¹Σ

C_∞v

130

SiH

Silylidyne

²Π

C_∞v

131

SiH^-

silicon monohydride anion

³Σ

C_∞v

132

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

133

GeH

germylidene

²Π

C_∞v

134

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

135

CH₂

Methylene

³B₁

C_2v

136

CH₂

Methylene

³Σ_G

D_∞h

137

CH₂

Methylene

¹A₁

C_2v

138

CH₂^-

methylene anion

²B₁

C_2v

139

CH₂⁺

methylene cation

²A₁

C_2v

140

CH₂⁺

methylene cation

²Π

D_∞h

141

SiH₂

silicon dihydride

¹A₁

C_2v

142

SiH₂

silicon dihydride

³B₁

C_2v

143

SiH₂^-

silicon dihydride anion

²B₁

C_2v

144

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

145

GeH₂

germylene

¹A₁

C_2v

146

GeH₂^-

germylene anion

²B₁

C_2v

147

CH₃

Methyl radical

²A₁

D_3h

148

CH₃^-

methyl anion

¹A₁

C_3v

149

CH₃⁺

methyl cation

¹A₁^'

D_3h

150

SiH₃

Silyl radical

²A₁

C_3v

151

SiH₃^-

Silyl anion

¹A₁

C_3v

152

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

153

GeH₃

Germyl radical

²A₁

C_3v

154

GeH₃⁺

germyl cation

¹A₁^'

D_3h

155

CD₄

methane-d4

¹A₁

T_d

156

CH₂D₂

methane-d2

¹A₁

C_2v

157

CH₃D

methane-d

¹A₁

C_3v

158

CH₄

Methane

¹A₁

T_d

159

CH₄^-

Methane anion

²A₁

T_d

160

CH₄^-

Methane anion

²A₁

C_3v

161

CH₄⁺

Methane cation

²B₁

C_2v

162

CH₄⁺

Methane cation

²T₂

T_d

163

CH₄⁺

Methane cation

²B₂

D_2d

164

CHD₃

methane-d3

¹A₁

C_3v

165

SiH₂D₂

silane-d2

166

SiH₄

Silane

¹A₁

T_d

167

GeH₄

Germane

¹A₁

T_d

168

SiH₅⁺

Silane, protonated

169

Nitrogen atom

⁴S

K_h

170

N^-

Nitrogen atom anion

³S

K_h

171

N⁺

Nitrogen atom cation

³P

K_h

172

Phosphorus atom

⁴S

K_h

173

P^-

Phosphorus atom anion

³P

K_h

174

P⁺

Phosphorus atom cation

³P

K_h

175

Vanadium atom

⁴F

K_h

176

V⁺

Vanadium atom cation

⁵D

K_h

177

Arsenic atomic

⁴S

K_h

178

As^-

Arsenic anion

³P

K_h

179

As⁺

Arsenic cation

³P

K_h

180

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

ND₂

Amidogen-d2

²B₁

C_2v

192

NH₂

Amino radical

²B₁

C_2v

193

NH₂^-

amino anion

¹A₁

C_2v

194

NH₂⁺

Amino cation

³B₁

C_2v

195

NH₂⁺

Amino cation

¹A₁

C_2v

196

PH₂

Phosphino radical

²B₁

C_2v

197

PH₂^-

Phosphino anion

¹A₁

C_2v

198

PH₂⁺

Phosphino cation

¹A₁

C_2v

199

AsH₂

Arsenic dihydride

²A₁

C_2v

200

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

201

ND₃

Ammonia-d3

¹A₁

C_3v

202

NH₃

Ammonia

¹A₁

C_3v

203

NH₃^-

Ammonia anion

²A₁

C_3v

204

NH₃⁺

ammonia cation

²A₂^"

D_3h

205

PH₃

Phosphine

¹A₁

C_3v

206

PH₃⁺

Phosphine cation

²A₁

C_3v

207

AsH₃

Arsine

¹A₁

C_3v

208

AsH₃⁺

Arsine cation

²A₁

C_3v

209

AsH₄⁺

Arsonium

210

NH₄

Ammonium radical

211

NH₄⁺

ammonium cation

¹A₁

T_d

212

PH₄

Phosphoranyl radical

213

PH₄⁺

phosphonium cation

214

Oxygen atom

³S

K_h

215

O^-

Oxygen atom anion

²P

K_h

216

O⁺

Oxygen atom cation

⁴S

K_h

217

Sulfur atom

³P

K_h

218

Sulfur atom

219

S^-

Sulfur atom anion

²P

K_h

220

S⁺

Sulfur atom cation

⁴S

K_h

221

Selenium atom

³P

K_h

222

Se^-

Selenium atom anion

²P

K_h

223

Se⁺

Selenium atom cation

⁴S

K_h

224

Hydroxyl-d

²Π

C_∞v

225

Hydroxyl radical

²Π

C_∞v

226

OH^-

hydroxide anion

¹Σ

C_∞v

227

OH⁺

hydoxyl cation

³Σ

C_∞v

228

OH⁺

hydoxyl cation

¹Σ

C_∞v

229

Mercapto-d

²Π

C_∞v

230

Mercapto radical

²Π

C_∞v

231

HS^-

mercapto anion

¹Σ

C_∞v

232

HS⁺

sulfur monohydride cation

³Σ

C_∞v

233

CrH

Chromium hydride

⁶Σ

C_∞v

234

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

235

HSe

Selenium monohydride

²Π

C_∞v

236

HSe^-

selenium monohydride anion

¹Σ

C_∞v

237

HSe⁺

selenium monohydride cation

³Σ

C_∞v

238

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

239

D₂O

Deuterium oxide

¹A₁

C_2v

240

H₂O

Water

¹A₁

C_2v

241

H₂O^-

water anion

²A₁

C_2v

242

H₂O^-

water anion

²A^'

C_s

243

H₂O⁺

water cation

²B₁

C_2v

244

HDO

Water-d1

¹A₁

C_2v

245

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

246

H₂S

Hydrogen sulfide

¹A₁

C_2v

247

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

248

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

249

H₂Se

Hydrogen selenide

¹A₁

C_2v

250

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

251

H₃O⁺

hydronium cation

¹A₁

C_3v

252

H₃S⁺

Sulfonium cation

¹A₁

C_3v

253

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

254

Fluorine atom

²P

K_h

255

F^-

Fluorine atom anion

¹S

K_h

256

F⁺

Fluorine atom cation

³S

K_h

257

F⁺

Fluorine atom cation

¹D

K_h

258

Chlorine atom

²P

K_h

259

Cl^-

Chlorine atom anion

¹S

K_h

260

Cl⁺

Chlorine atom cation

³P

K_h

261

Cl⁺

Chlorine atom cation

¹D

K_h

262

Bromine atom

²P

K_h

263

Br^-

Bromine atom anion

¹S

K_h

264

Br⁺

Bromine atom cation

³P

K_h

265

Hydrofluoric acid-d

¹Σ

C_∞v

266

Hydrogen fluoride

¹Σ

C_∞v

267

HF^-

hydrogen fluoride anion

²Σ

C_∞v

268

HF⁺

hydrogen fluoride cation

²Π

C_∞v

269

DCl

Hydrochloric acid-d

¹Σ

C_∞v

270

HCl

Hydrogen chloride

¹Σ

C_∞v

271

HCl^-

hydrogen chloride anion

²Σ

C_∞v

272

HCl⁺

hydrogen chloride cation

²Π

C_∞v

273

HBr

hydrogen bromide

¹Σ

C_∞v

274

HBr^-

hydrogen bromide anion

²Σ

C_∞v

275

HBr⁺

hydrogen bromide cation

²Π

C_∞v

276

Hydrogen iodide

¹Σ

C_∞v

277

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

278

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

279

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

280

Neon atom

¹S

K_h

281

Neon atom

282

Ne^-

Neon atom anion

²S

K_h

283

Ne⁺

Neon atom cation

²P

K_h

284

Argon atom

¹S

K_h

285

Ar^-

Argon atom anion

²S

K_h

286

Ar⁺

Argon atom cation

²P

K_h

287

Krypton atom

¹S

K_h

288

Kr⁺

Krypton cation

²P

K_h

289

HeLi⁺

Helium Lithium cation

290

NeH

neon hydrogen

²Σ

C_∞v

291

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

292

ArH⁺

Argon hydride cation

¹Σ

C_∞v

293

KrH⁺

Protonated Krypton

¹Σ

C_∞v

294

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

295

Li₂

Lithium diatomic

¹Σ_g

D_∞v

296

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

297

NaLi

lithium sodium

¹Σ

C_∞v

298

NaLi^-

lithium sodium anion

²Σ

C_∞v

299

NaLi⁺

lithium sodium cation

²Σ

C_∞v

300

LiK

Lithium Potassium

¹Σ

C_∞v

301

Na₂

Sodium diatomic

¹Σ_g

D_∞h

302

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

303

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

304

NaK

Sodium Potassium

¹Σ

C_∞v

305

NaK⁺

Sodium Potassium diatomic cation

306

K₂

Potassium diatomic

¹Σ_g

D_∞h

307

Cu₂

Copper diatomic

¹Σ_g

D_∞h

308

LiBe

Lithium Beryllium

²Σ

C_∞v

309

LiMg

Lithium magnesium

²Σ

C_∞v

310

NaBe

Sodium Beryllium

²Σ

C_∞v

311

NaMg

Sodium Magnesium

²Σ

C_∞v

312

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

313

Be₂

Beryllium diatomic

³Π_g

D_∞h

314

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

315

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

316

BeMg

Beryllium Magnesium

¹Σ

C_∞v

317

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

318

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

319

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

320

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

321

LiB

Lithium boride

³Π

C_∞v

322

LiAl

Lithium Aluminum

323

NaAl

Sodium aluminum

¹Σ

C_∞v

324

BeB

Beryllium monoboride

²Π

C_∞v

325

B₂

Boron diatomic

³Σ_g

D_∞h

326

B₂

Boron diatomic

¹Σ_g

D_∞h

327

B₂

Boron diatomic

⁵Σ_u

D_∞h

328

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

329

B₂⁺

Boron diatomic cation

²Π

D_∞h

330

BAl

Boron Aluminum

³Σ

C_∞v

331

Al₂

Aluminum diatomic

³Σ_g

D_∞h

332

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

333

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

334

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

335

BGa

Boron Gallium

³Σ

C_∞v

336

AlGa

Aluminum Gallium

³Σ

C_∞v

337

AlGa

Aluminum Gallium

¹Σ

C_∞v

338

Ga₂

Gallium diatomic

³P_iu

339

HBBH

Diborane(2)

³Σ_G

D_∞h

340

LiBH₄

Lithium borohydride

¹A₁

C_3v

341

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

342

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

343

B₂H₆

Diborane

¹A_g

D_2h

344

B₂H₆⁺

Diborane cation

345

Al₂H₆

dialane

¹A_G

D_2h

346

Ga₂H₆

digallane

¹A_G

D_2h

347

LiC

Lithium Carbide

⁴Σ

C_∞v

348

BeC

Beryllium Carbide

³Σ^-

C_∞v

349

BeC

Beryllium Carbide

350

CaC

Calcium monocarbide

351

boron monocarbide

⁴Σ^-

C_∞v

352

boron monocarbide

²Π

C_∞v

353

BC^-

boron monocarbide anion

³Π_u

C_∞v

354

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

355

BC⁺

boron monocarbide cation

³Σ

C_∞v

356

BC⁺

boron monocarbide cation

¹Σ

C_∞v

357

AlC

Aluminum carbide

⁴Σ

C_∞v

358

BSi

Boron silicide

⁴Σ

C_∞v

359

BSi

Boron silicide

²Σ

C_∞v

360

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

361

C₂

Carbon diatomic

³Π_u

D_∞h

362

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

363

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

364

C₂⁺

carbon diatomic cation

²Π

D_∞h

365

SiC

silicon monocarbide

³Σ

C_∞v

366

SiC

silicon monocarbide

¹Σ

C_∞v

367

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

368

SiC⁺

silicon monocarbide cation

²Π

C_∞v

369

Si₂

Silicon diatomic

³Σ_g

D_∞h

370

Si₂

Silicon diatomic

¹Σ_g

D_∞h

371

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

372

Si₂⁺

silcon diatomic cation

²Π

D_∞h

373

GeC

Germanium monocarbide

¹Σ

C_∞v

374

GeC

Germanium monocarbide

375

SiGe

Silicon Germanium

376

Ge₂

Germanium diatomic

³Σ_g

D_∞h

377

C₂H

Ethynyl radical

²Σ

C_∞v

378

C₂H^-

Ethynyl anion

¹Σ

C_∞v

379

C₂H⁺

Ethynyl cation

³Π

C_∞v

380

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

381

ZnCH₂

Zinc methylene

³B₁

C_2v

382

ZnCH₂

Zinc methylene

¹A₁

C_2v

383

ZnCH₂

Zinc methylene

¹A^'

C_s

384

C₂H₂

Acetylene

¹Σ_g

D_∞h

385

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

386

C₂H₂⁺

acetylene cation

387

CCH₂

vinylidene

¹A₁

C_2v

388

CCH₂

vinylidene

³B₂

C_2v

389

H₂CC^-

vinylidene anion

390

HCCH^-

acetylene anion

391

HCCH^-

acetylene anion

392

Si₂H₂

disilyne

393

Si₂H₂

disilyne

394

Si₂H₂

disilyne

395

Si₂H₂

disilyne

396

CH₃Li

methyl lithium

¹A₁

C_3v

397

CuCH₃

monomethyl copper

¹A₁

C_3v

398

ZnCH₃

Zinc monomethyl

²A₁

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

C₂H₆

Ethane

¹A_1g

D_3d

419

C₂H₆

Ethane

¹A₁^'

D_3h

420

C₂H₆⁺

ethane cation

²B_g

C_2h

421

C₂H₆⁺

ethane cation

²A_g

C_i

422

CH₃SiH₃

methyl silane

¹A₁

C₃

423

Si₂H₆

disilane

¹E_u

D_3d

424

GeH₃CH₃

methyl germane

¹A₁

C_3v

425

C₂H₇⁺

Ethane, protonated

¹A

C₂

426

LiN

Lithium Nitride

³Σ

C_∞v

427

LiN

Lithium Nitride

¹Σ

C_∞v

428

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

429

LiP

Lithium monophosphide

430

LiP

Lithium monophosphide

431

BeN

Beryllium mononitride

⁴Σ

C_∞v

432

BeN

Beryllium mononitride

²Π

C_∞v

433

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

434

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

435

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

436

MgN

Magnesium Nitride

437

MgN

Magnesium Nitride

438

BN^-

boron nitride anion

²Σ

C_∞v

439

AlN^-

aluminum mononitride anion

²Σ

C_∞v

440

AlN⁺

aluminum mononitride cation

²Π

C_∞v

441

Boron monophosphide

³Π

C_∞v

442

Boron monophosphide

¹Σ

C_∞v

443

AlP

Aluminum monophosphide

³Σ

C_∞v

444

AlP

Aluminum monophosphide

³Π

C_∞v

445

AlP

Aluminum monophosphide

¹Σ

C_∞v

446

GaN

Gallium mononitride

³Π

C_∞v

447

GaN

Gallium mononitride

¹Σ

C_∞v

448

GaP

Gallium monophosphide

³Σ

C_∞v

449

GaP

Gallium monophosphide

¹Σ

C_∞v

450

GaAs

Gallium arsenide

³Π

451

GaAs

Gallium arsenide

¹Σ

452

boron nitride

³Π

C_∞v

453

boron nitride

¹Σ

C_∞v

454

BN⁺

boron nitride cation

²Π

C_∞v

455

AlN

Aluminum nitride

³Π_i

C_∞v

456

AlN

Aluminum nitride

¹Σ

C_∞v

457

Cyano radical

²Σ

C_∞v

458

CN^-

cyanide anion

¹Σ

C_∞v

459

CN⁺

Cyano cation

¹Σ

C_∞v

460

Carbon monophosphide

²Σ

C_∞v

461

CP^-

carbon monophosphide anion

¹Σ

C_∞v

462

CP⁺

carbon monophosphide cation

³Σ

C_∞v

463

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

464

SiN

Silicon nitride

²Σ

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

HCN

Hydrogen cyanide

¹Σ

C_∞v

486

HCN^-

Hydrogen cyanide anion

²A^'

C_s

487

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

488

HNC⁺

hydrogen isocyanide cation

489

HCP

Phosphaethyne

¹Σ

C_∞v

490

HCP⁺

Phosphaethyne cation

491

NNH

Dinitrogen monohydride

²A^'

C_s

492

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

493

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

494

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

495

LiNH₂

lithium amide

496

HBNH

Boranimine

¹Σ

C_∞v

497

CNH₂

Aminomethylidyne radical

²B₂

C_2v

498

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

499

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

500

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

501

HCNH

methyleneazane

²A^'

CS cis

502

HCNH

methyleneazane

²A^'

CS trans

503

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

504

H₂NN

Isodiazene

505

N₂H₂

(E)-diazene

¹A_g

C_2h

506

N₂H₂

(Z)-Diazene

¹A₁

C_2v

507

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

508

CH₂NH

Methanimine

¹A^'

C_s

509

CH₂NH⁺

Methanimine cation

510

CHNH₂

aminomethylene

511

CHNH₂⁺

Aminocarbene cation

512

CH₂PH

Phosphaethene

¹A^'

C_s

513

BH₂NH₂

Boranamine

514

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

515

N₂H₄

Hydrazine

¹A

C₂

516

N₂H₄⁺

hydrazine cation

²A_G

C_2h

517

P₂H₄

Diphosphine

¹A

C₂

518

CH₃NH₂

methyl amine

¹A^'

C_s

519

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

520

CH₃PH₂

Methyl phosphine

¹A^'

C_s

521

SiH₃NH₂

Silane, amino

522

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

523

BH₃PH₃

borane phosphine

524

BH₃NH₃

borane ammonia

¹A₁

C_3v

525

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

526

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

527

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

528

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

529

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

530

N₂H₇⁺

ammonia ammonium dimer

531

LiO

lithium oxide

²Σ

C_∞v

532

LiO^-

lithium oxide anion

¹Σ

C_∞v

533

LiO^-

lithium oxide anion

³Σ

C_∞v

534

LiO⁺

lithium oxide cation

³Σ

C_∞v

535

LiO⁺

lithium oxide cation

¹Σ

C_∞v

536

LiS

Lithium monosulfide

²Π

C_∞v

537

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

538

NaO

sodium monoxide

²Σ

C_∞v

539

NaO^-

sodium oxide anion

¹Σ

C_∞v

540

NaO⁺

sodium oxide cation

³Σ

C_∞v

541

Potassium monoxide

²Σ

C_∞v

542

KO⁺

Potassium monoxide cation

³Σ

C_∞v

543

NaS

Sodium sulfide

²Π

C_∞v

544

CuO

Copper Monoxide

²Π

C_∞v

545

LiSe

Lithium monoselenide

546

BeO

beryllium oxide

¹Σ

C_∞v

547

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

548

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

549

BeS

beryllium sulfide

¹Σ

C_∞v

550

MgO

magnesium oxide

¹Σ⁺

C_∞v

551

MgO^-

magnesium oxide anion

²Σ

C_∞v

552

MgO⁺

magnesium oxide cation

²Π

C_∞v

553

CaO

Calcium monoxide

¹Σ

C_∞v

554

MgS

magnesium sulfide

¹Σ

C_∞v

555

MgS^-

magnesium sulfide anion

²Σ

C_∞v

556

MgS⁺

magnesium sulfide cation

²Π

C_∞v

557

CaS

Calcium sulfide

¹Σ

C_∞v

558

ZnO

zinc monoxide

¹Σ

C_∞v

559

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

560

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

561

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

562

boron monoxide

²Σ

C_∞v

563

BO^-

boron monoxide anion

¹Σ

C_∞v

564

AlO

Aluminum monoxide

²Σ

C_∞v

565

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

566

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

567

boron sulfide

²Σ

C_∞v

568

BS^-

boron monosulfide anion

¹Σ

C_∞v

569

BS⁺

boron monosulfide cation

¹Σ

C_∞v

570

AlS

Aluminum sulfide

²Σ

C_∞v

571

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

572

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

573

ScO

Scandium monoxide

²Σ

C_∞v

574

GaO

Gallium monoxide

²Σ

C_∞v

575

GaS

Gallium monosulfide

576

BO⁺

boron monoxide cation

¹Σ

C_∞v

577

Carbon monoxide

¹Σ

C_∞v

578

Carbon monoxide

³Π

C_∞v

579

CO^-

carbon monoxide anion

²Π

C_∞v

580

CO⁺

carbon monoxide cation

²Σ

C_∞v

581

carbon monosulfide

¹Σ

C_∞v

582

CS^-

carbon monosulfide anion

²Π

C_∞v

583

CS⁺

carbon monosulfide cation

²Σ

C_∞v

584

SiO

Silicon monoxide

¹Σ

C_∞v

585

SiO^-

silicon monoxide anion

²Π

C_∞v

586

SiO⁺

silicon monoxide cation

²Σ

C_∞v

587

SiS

silicon monosulfide

¹Σ

C_∞v

588

SiS^-

silicon monosulfide anion

²Π

C_∞v

589

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

590

TiO

Titanium monoxide

³Δ

C_∞v

591

CSe

Carbon monoselenide

¹Σ

C_∞v

592

CSe^-

Carbon monoselenide anion

²Π

C_∞v

593

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

594

GeO

Germanium monoxide

¹Σ

C_∞v

595

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

596

GeS

Germanium monosulfide

¹Σ

C_∞v

597

SiSe

Silicon Monoselenide

598

SiSe⁺

Silicon Monoselenide cation

599

GeSe

Germanium monoselenide

600

Nitric oxide

²Π

C_∞v

601

NO^-

nitric oxide anion

³Σ

C_∞v

602

NO^-

nitric oxide anion

¹Δ

C_∞v

603

NO⁺

nitric oxide cation

¹Σ

C_∞v

604

Mononitrogen monosulfide

²Π

C_∞v

605

NS^-

nitrogen sulfide anion

³Σ

C_∞v

606

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

607

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

608

Phosphorus monoxide

²Π

C_∞v

609

PO^-

phosphorus monoxide anion

³Σ

C_∞v

610

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

611

phosphorus sulfide

²Σ

C_∞v

612

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

613

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

614

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

615

Vanadium monoxide

⁴Σ^-

616

AsO

Arsenic monoxide

²Π

C_∞v

617

NSe

Nitrogen monoselenide

²Π

C_∞v

618

AsS

Arsenic monosulfide

²Π

C_∞v

619

PSe

Phosphorus monoselenide

²Π

C_∞v

620

AsSe

Arsenic monoselenide

²Π

C_∞v

621

O₂

Oxygen diatomic

³Σ_g

D_∞h

622

O₂

Oxygen diatomic

¹Δ_g

D_∞h

623

O₂^-

oxygen diatomic anion

²Π

D_∞h

624

O₂^--

dioxygen dianion

625

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

626

Sulfur monoxide

³Σ

C_∞v

627

Sulfur monoxide

¹Σ

C_∞v

628

SO^-

sulfur monoxide anion

²Π

C_∞v

629

SO⁺

sulfur monoxide cation

²Π

C_∞v

630

S₂

Sulfur diatomic

³Σ_g

D_∞h

631

S₂

Sulfur diatomic

¹Σ

D_∞h

632

S₂^-

sulfur diatomic anion

²Π

D_∞h

633

S₂⁺

sulfur diatomic cation

²Π

D_∞h

634

SeO

Selenium monoxide

³Σ

C_∞v

635

SeO

Selenium monoxide

¹?

C_∞v

636

SeO^-

selenium monoxide anion

²Π

C_∞v

637

SeO⁺

selenium monoxide cation

²Π

C_∞v

638

SeS

Selenium monosulfide

³Σ

C_∞v

639

SeS^-

selenium monosulfide anion

²Π

C_∞v

640

SeS⁺

selenium monosulfide cation

²Π

C_∞v

641

Se₂

Selenium diatomic

³Σ_g

D_∞h

642

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

643

Se₂^-

selenium diatomic anion

²Π

D_∞h

644

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

645

LiOH

lithium hydroxide

¹Σ

C_∞v

646

NaOH

sodium hydroxide

¹Σ

C_∞v

647

KOH

Potassium hydroxide

¹Σ

C_∞v

648

BeOH

beryllium monohydroxide

²A^'

C_s

649

BeOH

beryllium monohydroxide

²Σ

C_∞v

650

MgOH

magnesium hydroxide

²A^'

C_s

651

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

652

HBO

Boron hydride oxide

¹Σ

C_∞v

653

HBS

hydrogen boron sulfide

¹Σ

C_∞v

654

COH

Hydroxymethylidyne

655

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

656

HCO

Formyl radical

²A^'

C_s

657

HCO^-

formyl anion

¹A^'

C_s

658

HCO⁺

Formyl cation

¹Σ

C_∞v

659

HCS

Thioformyl radical

²A^'

C_s

660

HCS^-

Thioformyl anion

¹A^'

C_s

661

HCS⁺

Thioformyl cation

¹Σ

C_∞v

662

HNO

Nitrosyl hydride

¹A^'

C_s

663

HNO^-

Nitrosyl hydride anion

²A^"

C_s

664

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

665

NOH

Hydroxyimidogen

³A^"

C_s

666

NOH⁺

O-protonated nitric oxide

²A^'

C_s

667

HNS

Sulfur imide

¹A^'

C_s

668

HNS^-

Sulfur imide anion

²A

C_s

669

HO₂

Hydroperoxy radical

²A^"

C_s

670

HO₂^-

Hydroperoxy anion

¹A^'

C_s

671

HO₂⁺

Hydroperoxy cation

³A^"

C_s

672

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

673

HSO⁺

Sulfur Monoxide, S-protonated

674

SOH

Sulfur Hydroxide

675

SOH⁺

Sulfur Monoxide, protonated

676

HS₂

Thiosulfeno radical

²A^"

C_s

677

H₂CO

Formaldehyde

¹A₁

C_2v

678

H₂CO^-

formaldehyde anion

²A^'

C_s

679

H₂CO^-

formaldehyde anion

680

H₂CO⁺

formaldehyde cation

²B₂

C_2v

681

HOCH

hydroxycarbene

¹A^'

CS trans

682

HOCH

hydroxycarbene

¹A^'

CS cis

683

H₂CS

Thioformaldehyde

¹A₁

C_2v

684

H₂CS^-

thioformaldehyde anion

685

H₂CS^-

thioformaldehyde anion

686

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

687

H₂CSe

Selenoformaldehyde

688

H₂NO

nitroxide

²B₁

C_2v

689

H₂NO

nitroxide

²A^'

C_s

690

H₂O₂

Hydrogen peroxide

¹A

C₂

691

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

692

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

693

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

694

H₂OO

water oxide

695

HOSH

hydrogen thioperoxide

696

H₂S₂

Disulfane

¹A

C₂

697

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

698

H₂Se₂

hydrogen diselenide

699

CH₂OH

Hydroxymethyl radical

²A

C₁

700

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

701

CH₃O

Methoxy radical

²A^'

C₁

702

CH₃O^-

methoxy anion

¹A₁

C_3v

703

CH₃O⁺

Methoxy cation

³A₁

C_3v

704

CH₃S

thiomethoxy

²A^'

C_3v

705

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

706

NH₂OH

hydroxylamine

¹A^'

C_s

707

NH₂OH⁺

Hydroxylamine cation

708

NH₃O

Ammonia Oxide

¹A₁

C_3v

709

H₂POH

Phosphinous acid

¹A₁^'

CS trans

710

H₂POH

Phosphinous acid

¹A₁^'

CS cis

711

H₃PO

Phosphine oxide

¹A₁

C_3v

712

NH₂SH

Thiohydroxylamine

713

NH₂SH

Thiohydroxylamine

714

NH₃S

sulfidoazane

715

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

716

CH₃OH

Methyl alcohol

¹A^'

C_s

717

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

718

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

719

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

720

CH₃OH⁺

Methyl alcohol cation

²A

C₁

721

CH₃SH

Methanethiol

¹A^'

C_s

722

CH₃SH⁺

Methanethiol cation

²A^"

C_s

723

SiH₃OH

silanol

724

CH₃SeH

Methane selenol

¹A^'

C_s

725

NH₂OH₂⁺

protonated hydroxylamine

726

NH₃OH⁺

N-protonated hydroxylamine

727

H₂OH₂O

water dimer

¹A^'

C_s

728

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

729

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

730

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

731

LiF

lithium fluoride

¹Σ

C_∞v

732

LiCl

lithium chloride

¹Σ

C_∞v

733

LiCl^-

lithium chloride anion

²Σ

C_∞v

734

LiCl⁺

lithium chloride cation

²Π

C_∞v

735

NaF

sodium fluoride

¹Σ

C_∞v

736

NaF^-

sodium fluoride anion

²Σ

C_∞v

737

NaF⁺

sodium fluoride cation

²Σ

C_∞v

738

Potassium Fluoride

¹Σ

C_∞v

739

NaCl

Sodium Chloride

¹Σ

C_∞v

740

NaCl^-

sodium chloride anion

²Σ

C_∞v

741

NaCl⁺

sodium chloride cation

²Π

C_∞v

742

KCl

Potassium Chloride

¹Σ

C_∞v

743

CuF

Copper monofluoride

¹Σ

C_∞v

744

LiBr

Lithium Bromide

¹Σ

C_∞v

745

LiBr^-

lithium bromide anion

²Σ

C_∞v

746

LiBr⁺

lithium bromide cation

²Π

C_∞v

747

CuCl

Copper monochloride

¹Σ

C_∞v

748

NaBr

Sodium Bromide

¹Σ

C_∞v

749

NaBr^-

sodium bromide anion

²Σ

C_∞v

750

NaBr⁺

sodium bromide cation

²Π

C_∞v

751

KBr

Potassium Bromide

¹Σ

C_∞v

752

LiF^-

lithium fluoride anion

²Σ

C_∞v

753

LiF⁺

lithium fluoride cation

²Π

C_∞v

754

BeF

Beryllium monofluoride

²Σ

C_∞v

755

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

756

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

757

BeCl

beryllium monochloride

²Σ

C_∞v

758

MgF

Magnesium monofluoride

²Σ

C_∞v

759

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

760

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

761

CaF

Calcium monofluoride

²Σ

C_∞v

762

MgCl

magnesium monochloride

²Σ

C_∞v

763

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

764

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

765

CaCl

calcium monochloride

²Σ

C_∞v

766

TiCl

Titanium Monochloride

⁴Σ

C_∞v

767

ZnF

Zinc monofluoride

²Σ

C_∞v

768

ZnCl

Zinc monochloride

²Σ

C_∞v

769

CaBr

Calcium monobromide

770

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

771

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

772

Boron monofluoride

¹Σ

C_∞v

773

BF^-

Boron monofluoride anion

²Π

C_∞v

774

BF⁺

Boron monofluoride cation

²Σ

C_∞v

775

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

776

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

777

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

778

BCl

boron monochloride

¹Σ

C_∞v

779

BCl^-

boron monochloride anion

²Π

C_∞v

780

BCl⁺

boron monochloride cation

²Σ

C_∞v

781

AlCl

Aluminum monochloride

¹Σ

C_∞v

782

AlCl^-

aluminum monochloride anion

²Π

C_∞v

783

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

784

ScF

Scandium monofluoride

¹Σ

C_∞v

785

BBr

Boron monobromide

¹Σ

C_∞v

786

GaF

Gallium monofluoride

¹Σ

C_∞v

787

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

788

AlBr

Aluminum monobromide

789

GaCl

Gallium monochloride

¹Σ_G

C_∞v

790

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

791

GaBr

Gallium monobromide

792

Fluoromethylidyne

²Π

C_∞v

793

CF^-

carbon monofluoride anion

³Σ

C_∞v

794

CF^-

carbon monofluoride anion

¹Σ

C_∞v

795

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

796

CCl

carbon monochloride

²Π

C_∞v

797

CCl^-

carbon monochloride anion

³Σ

C_∞v

798

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

799

SiF

silicon monofluoride

²Π

C_∞v

800

SiF^-

silicon monofluoride anion

³Σ

C_∞v

801

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

802

SiCl

Clorosilylidyne

²Π

C_∞v

803

SiCl^-

silicon monochloride anion

³Σ

C_∞v

804

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

805

CBr

Carbon monobromide

²Π

C_∞v

806

GeF

Germanium monofluoride

²Π

C_∞v

807

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

808

GeCl

Germanium monochloride

²Π

C_∞v

809

GeCl⁺

Germanium monochloride cation

810

SiBr

Silicon monobromide

²Π

C_∞v

811

SiBr⁺

Silicon monobromide cation

812

nitrogen fluoride

³Σ

C_∞v

813

nitrogen fluoride

¹Σ

C_∞v

814

NF^-

nitrogen monofluorine anion

²Π

C_∞v

815

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

816

NCl

nitrogen monochloride

³Σ

C_∞v

817

NCl

nitrogen monochloride

¹Σ

C_∞v

818

NCl^-

nitrogen monochloride anion

²Π

C_∞v

819

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

820

phosphorus monofluoride

³Σ

C_∞v

821

phosphorus monofluoride

¹Δ

C_∞v

822

PF^-

phosphorus monofluoride anion

²Π

C_∞v

823

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

824

PCl

phosphorus chloride

³Σ

C_∞v

825

PCl

phosphorus chloride

¹Σ

C_∞v

826

PCl^-

phosphorus monochloride anion

²Π

C_∞v

827

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

828

AsF

Arsenic monofluoride

³Σ

C_∞v

829

AsF

Arsenic monofluoride

¹Δ

C_∞v

830

NBr

nitrogen monobromide

³Σ^-

C_∞v

831

AsCl

Arsenic monochloride

³Σ

C_∞v

832

PBr

Phosphorus monobromide

833

Oxygen monofluoride

²Π

C_∞v

834

FO^-

flourine oxide anion

¹Σ

C_∞v

835

FO⁺

fluorine monoxide cation

³Σ

C_∞v

836

ClO

Monochlorine monoxide

²Π

C_∞v

837

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

838

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

839

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

840

Monosulfur monofluoride

²Π

C_∞v

841

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

842

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

843

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

844

SCl

sulfur monochloride

²Π

C_∞v

845

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

846

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

847

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

848

BrO

Bromine monoxide

²Π

C_∞v

849

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

850

BrO⁺

Bromine monoxide cation

851

SeF

Selenium monofluoride

²Π

C_∞v

852

SBr

Sulfur monobromide radical

853

SBr⁺

Sulfur monobromide cation

854

SeCl

Selenium monochloride

²Π

C_∞v

855

SeBr

Selenium monobromide

856

BrCl

Bromine monochloride

¹Σ

C_∞v

857

F₂

Fluorine diatomic

¹Σ_g

D_∞h

858

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

859

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

860

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

861

ClF^-

clorine monofluoride anion

²Σ

C_∞v

862

ClF⁺

clorine monofluoride cation

²Π

C_∞v

863

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

864

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

865

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

866

BrF

Bromine monofluoride

¹Σ

C_∞v

867

BrF^-

bromine fluoride anion

²Σ

C_∞v

868

BrF⁺

bromine fluoride cation

²Π

C_∞v

869

BrCl^-

bromine chloride anion

²Σ

C_∞v

870

BrCl⁺

bromine chloride cation

²Π

C_∞v

871

Br₂

Bromine diatomic

¹Σ_g

D_∞h

872

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

873

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

874

HCF

Fluoromethylene

¹A^'

C_s

875

HCF

Fluoromethylene

³A^"

C_s

876

HCCl

Chloromethylene

¹A^'

C_s

877

HCCl

Chloromethylene

³A^"

C_s

878

HSiF

fluorosilylene

879

HSiCl

Chlorosilylene

880

HSiBr

monobromosilylene

881

CHBr

bromomethylene

¹A^'

C_s

882

CHBr

bromomethylene

³A^"

C_s

883

HOF

Hypofluorous acid

¹A^'

C_s

884

DOCl

Hypochlorous acid-d

¹A^'

C_s

885

HOCl

hypochlorous acid

¹A^'

C_s

886

HOCl⁺

hypochlorous acid cation

887

HOBr

Hypobromous acid

¹A^'

C_s

888

HOBr⁺

Hypobromous acid cation

²A^"

C_s

889

F₂H⁺

Fluorine, protonated

¹A^'

C_s

890

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

891

ClFH⁺

Chlorine fluoride, F-protonated

892

FClH⁺

Chlorine fluoride, Cl-protonated

893

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

894

CH₂Br

bromomethyl radical

²A^'

C_s

895

CH₂Br

bromomethyl radical

896

CH₂F

fluoromethyl radical

²A

C_s

897

CH₂F⁺

fluoromethyl cation

898

CH₂Cl⁺

chloromethyl cation

899

CH₂Cl

chloromethyl radical

²A^'

C_s

900

CH₂Cl

chloromethyl radical

²B₁

C_2v

901

NH₂F

monofluoroamine

¹A^'

C_s

902

NH₂Cl

chloramine

¹A^'

C_s

903

CH₃F⁺

methyl fluoride cation

904

CD₃F

methylfluoride-d3

¹A₁

C_3v

905

CH₃F

Methyl fluoride

¹A₁

C_3v

906

CD₃Cl

methyl chloride d3

¹A₁

C_3v

907

CH₃Cl

Methyl chloride

¹A₁

C_3v

908

CH₃Cl⁺

Methyl chloride cation

909

SiH₃F

monofluorosilane

¹A₁

C_3v

910

SiH₃Cl

chlorosilane

¹A₁

C₁

911

CH₃Br

methyl bromide

¹A₁

C_3v

912

GeH₃F

monofluorogermane

913

GeH₃Cl

monochlorogermane

914

SiH₃Br

bromosilane

¹A₁

C_3v

915

CH₃I

methyl iodide

¹A₁

C_3v

916

NH₃Cl⁺

protonated monochloroammonia

917

CH₃ClH⁺

methyl chloride, protonated

918

NH₄Cl

Ammonium chloride

919

LiNe⁺

Lithium Neon cation

920

Ne₂

Neon diatomic

¹Σ_g

D_∞h

921

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

922

Ar₂

Argon diatomic

¹S_g

D_∞h

923

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

924

Li₃

Lithium trimer

²B₂

C_2v

925

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

926

C₃

carbon trimer

¹Σ_g

D_∞h

927

C₃

carbon trimer

¹A₁

C_2v

928

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

929

SiC₂

Silicon dicarbide

930

C₃H₃

cyclopropenyl radical

²A^'

C_s

931

C₃H₃

Propargyl radical

²B₁

C_s

932

C₃H₃^-

Propargyl anion

¹A^'

C_s

933

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

934

C₃H₄

cyclopropene

¹A₁

C_2v

935

CH₂CCH₂

allene

¹A₁

D_2d

936

CH₃CCH

propyne

¹A^'

C_3v

937

C₃H₅

Allyl radical

²A₂

C_2v

938

C₃H₅⁺

Allyl cation

¹A₁

C_2v

939

CH₃CHCH

1-propenyl radical

²A^'

C_s

940

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

941

C₃H₆

Cyclopropane

¹A₁^'

D_3h

942

CH₂CHCH₃

Propene

¹A^'

C_s

943

C₃H₇

n-Propyl radical

²A^"

C₁

944

C₃H₇⁺

cyclopropane, protonated

945

CH₃CHCH₃

Isopropyl radical

²A

C₂

946

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

947

C₃H₈

Propane

¹A₁

C_2v

948

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

949

Si₃H₈

trisilane

950

LiCN

lithium cyanide

¹Σ

C*V LiCN

951

LiCN

lithium cyanide

¹A^'

C_s

952

LiCN

lithium cyanide

¹Σ

C*V LiNC

953

NaCN

Sodium Cyanide

¹Σ

C_∞v

954

NaCN

Sodium Cyanide

¹A

C_s

955

NaCN

Sodium Cyanide

¹Σ

C_∞v

956

KCN

Potassium cyanide

¹Σ

C_∞v

957

KCN

Potassium cyanide

¹Σ

C_∞v

958

KCN

Potassium cyanide

¹A^'

C_s

959

ZnCN

Zinc monocyanide

²Σ

C_∞v

960

ZnNC

Zinc isocyanide

²Σ

C_∞v

961

AlCN

Aluminum monocyanide

962

AlNC

Aluminum isocyanide

963

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

964

CNN

Diazocarbene

965

NCN

Cyanoimidogen

³Σ_g

D_∞h

966

NCN

Cyanoimidogen

¹Σ_g

D_∞h

967

N₃

azide radical

²Π_g

D_∞h

968

N₃^-

azide anion

¹Σ_G

D_∞h

969

N₃⁺

azide cation

³Σ_g

D_∞h

970

N₃⁺

azide cation

³Σ

C_∞v

971

HCCN

cyanomethylene

³A^"

C_s

972

HCCN

cyanomethylene

³Σ

C_∞v

973

HCCN

cyanomethylene

974

HN₃

hydrogen azide

¹A^'

C_s

975

HN₃⁺

Hydrazoic acid cation

976

HNCNH

diiminomethane

¹A

C₂

977

CH₂N₂

diazirine

¹A₁

C_2v

978

CH₂NN

diazomethane

¹A₁

C_2v

979

NH₂CN

cyanamide

¹A^'

C_s

980

NH₂CN

cyanamide

¹A₁

C_2v

981

HNNNH⁺

1,2-Triazadienium

982

NH₂NN⁺

hydrazoic acid, protonated

983

CH₃CN

Acetonitrile

¹A₁

C_3v

984

CH₃CN^-

acetonitrile anion

²E

C_3v

985

CH₃CN^-

acetonitrile anion

²A^'

C_s

986

CH₃CN⁺

Acetonitrile cation

²E

C_3v

987

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

988

CH₃NC

methyl isocyanide

¹A₁

C_3v

989

CHNCH₂

2H-Azirine

990

CHNHCH

1H-Azirine

991

H₂CCNH

Ethenimine

992

H₂CNCH

methyleneaminomethylene

993

HCCNH₂

Ethynamine

994

HCNCH₂⁺

2H-Azirine cation

995

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

996

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

997

NH₂CNH⁺

cyanamide, cn protonated

998

NH₃CN⁺

cyanamide, amine protonated

999

CH₂CHNH

vinylazine

²A^"

CS cis

1000

CH₂CHNH

vinylazine

²A^"

CS trans

1001

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1002

NHCHNH₂

aminomethanimine

¹A

C₁

1003

C₂H₅N

Aziridine

¹A^'

C₁

1004

CH₂CHNH₂

aminoethene

¹A

C₁

1005

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1006

CH₃CHNH

ethanimine

¹A^'

CS NH up

1007

CH₃CHNH

ethanimine

¹A^'

CS NH down

1008

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1009

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1010

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1011

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1012

CH₃CH₂NH₂

Ethylamine

1013

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1014

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1015

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1016

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1017

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1018

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1019

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1020

Li₂S

dilithium sulfide

¹A₁

C_2v

1021

Na₂O

disodium monoxide

¹Σ_g

Linear

1022

Na₂O

disodium monoxide

¹A₁

C_2v

1023

Na₂S

Sodium sulfide

1024

Na₂S

Sodium sulfide

1025

LiO₂

Lithium dioxide

1026

NaO₂

Sodium superoxide

1027

CCO

Dicarbon monoxide

³Σ

C_∞v

1028

CCO

Dicarbon monoxide

¹Π

C_∞v

1029

CNO^-

fulminate

¹Σ

C_∞v

1030

NCO

isocyanato radical

²Π

C_∞v

1031

NCO^-

cyanate

¹Σ

C_∞v

1032

SCN

thiocyanato radical

²Π

C_∞v

1033

SCN^-

thiocyanide anion

¹Σ

C_∞v

1034

BO₂

Boron dioxide

²A^'

D_∞h

1035

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1036

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1037

N₂O

Nitrous oxide

¹Σ

C_∞v

1038

N₂O^-

Nitrous oxide anion

²A^'

C_s

1039

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1040

NNS

Nitrogen sulfide

¹Σ

C_∞v

1041

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1042

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1043

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1044

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1045

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1046

OCS

Carbonyl sulfide

¹Σ

C_∞v

1047

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1048

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1049

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1050

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1051

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1052

TiO₂

Titanium dioxide

¹A₁

C_2v

1053

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1054

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1055

OCSe

Carbonyl selenide

¹Σ

C_∞v

1056

SCSe

Carbon sulfide selenide

1057

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1058

CSe₂

Carbon diselenide

¹A₁

D_∞h

1059

NO₂

Nitrogen dioxide

²A₁

C_2v

1060

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1061

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1062

NSO

sulfinyl amidogen

1063

PO₂

Phosphorus dioxide

²A₁

C_2v

1064

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1065

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1066

SNO

Nitrogen oxide sulfide

1067

AsO₂

Aresenic dioxide

²A₁

C_2v

1068

O₃

Ozone

¹A₁

C_s

1069

O₃^-

Ozone anion

²B₁

C_2v

1070

O₃⁺

Ozone cation

²A₁

C_2v

1071

SO₂

Sulfur dioxide

¹A₁

C_2v

1072

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1073

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1074

SSO

Disulfur monoxide

¹A^'

C_s

1075

S₃

Sulfur trimer

¹A₁

C_2v

1076

S₃

Sulfur trimer

1077

S₃^-

Sulfur trimer anion

²B₁

C_2v

1078

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1079

SeO₂

Selenium dioxide

¹A₁

C_2v

1080

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1081

HCCO

ketenyl radical

²Π

C_∞v

1082

HCCO

ketenyl radical

²A^"

C_s

1083

HCNO

fulminic acid

¹Σ

C_∞v

1084

HCNO

fulminic acid

¹A^'

C_s

1085

HNCO

Isocyanic acid

¹A^'

C_s

1086

HOCN

cyanic acid

¹A^'

C_s

1087

HNCS

Isothiocyanic acid

1088

HSCN

thiocyanic acid

¹A^'

C_s

1089

HCO₂^-

formate anion

¹A₁

C_2v

1090

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1091

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1092

HCOO

formate neutral radical

²A^'

C_s

1093

HOCO

Hydrocarboxyl radical

¹A^'

cis

1094

HOCO

Hydrocarboxyl radical

¹A^'

trans

1095

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1096

HNO₂

Nitrous acid

¹A^'

C_s

1097

HNO₂⁺

nitrous acid cation

²A^'

C_s

1098

O₃H⁺

protonated ozone

¹A^'

C_s

1099

O₃H⁺

protonated ozone

1100

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1101

C₂H₂O

Oxirene

¹A₁

C_2v

1102

CH₂CO

Ketene

¹A₁

C_2v

1103

CH₂CO⁺

Ketene cation

²B₁

C_2v

1104

HCCOH

ethynol

¹A^'

C_s

1105

CH₂CS

Thioketene

1106

Be(OH)₂

Beryllium hydroxide

1107

Be(OH)₂

Beryllium hydroxide

1108

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1109

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1110

NH₂NO

Nitrosamide

¹A

C₁

1111

CH₂O₂

Dioxirane

¹A₁

C_2v

1112

H₂COO

Dioxymethyl radical

²A^'

C_s

1113

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1114

HCOOH

Formic acid

¹A^'

C_s

1115

HCOOH

Formic acid

1116

H₂O₃

Hydrogen trioxide

¹A

C₂

1117

HSSSH

trisulfane

¹A

C₂

1118

HSSSH

trisulfane

¹A^'

C_s

1119

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1120

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1121

BH₃CO

Borane carbonyl

¹A₁

C_3v

1122

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1123

CH₂CHO

Vinyloxy radical

²A^"

C_s

1124

CH₂COH⁺

ketene, protonated

1125

CH₃CO

Acetyl radical

²A^'

C_s

1126

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1127

CH₂NOH

formaldoxime

¹A^'

C_s

1128

CH₃NO

nitrosomethane

¹A^'

C_s

1129

CHONH₂

formamide

¹A^'

Planar

1130

CHONH₂

formamide

¹A

Non-Planar

1131

CNOH₃

1,2-oxaziridine

¹A

C₁

1132

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1133

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1134

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1135

CHSNH₂

thioformamide

1136

NHCHSH

Methanimidothioic acid

1137

CH₂OOH

CH2OOH radical

²A

C₁

1138

CH₃OO

methylperoxy radical

²A^"

C_s

1139

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1140

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1141

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1142

C₂H₄O⁺

ethylene oxide cation

1143

CH₂CHOH

ethenol

¹A^'

C_s

1144

CH₃CHO

Acetaldehyde

¹A^'

C_s

1145

CH₃CHO⁺

acetaldehyde cation

1146

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1147

C₂H₄S

Thiirane

¹A₁

C_2v

1148

CH₂CHSH

Ethenethiol

1149

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1150

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1151

NH₂CHOH⁺

Formamide, O-protonated

1152

CH₂(OH)₂

methanediol

¹A

C₂

1153

CH₃OOH

Methyl peroxide

¹A

C₁

1154

CH₃SSH

Hydrogen methyl disulfide

1155

HSCH₂SH

Methanedithiol

1156

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1157

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1158

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1159

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1160

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1161

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1162

CH₃OCH₂

methoxymethyl radical

²A

C₁

1163

NH₂CH₂OH

aminomethanol

1164

CH₃CH₂OH

Ethanol

¹A^'

C_s

1165

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1166

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1167

CH₃CH₂SH

ethanethiol

¹A

C₁

1168

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1169

CH₃SCH₃⁺

dimethyl sulfide cation

1170

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1171

CuF₂

Copper difluoride

²Π_g

D_∞h

1172

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1173

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1174

ClCN

chlorocyanogen

¹Σ

C_∞v

1175

BrCN

Cyanogen bromide

¹Σ

C_∞v

1176

FBO

Boron monofluoride monoxide

1177

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1178

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1179

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1180

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1181

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1182

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1183

BeBr₂

Beryllium bromide

1184

CaBr₂

Calcium dibromide

1185

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1186

FCO

Carbonyl fluoride

²A^'

C_s

1187

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1188

ClCO

carbonyl monochloride

²A^'

C_s

1189

BF₂

Boron difluoride radical

²A₁

C_2v

1190

FNO

Nitrosyl fluoride

¹A^'

C_s

1191

ClNO

Nitrosyl chloride

¹A^'

C_s

1192

FNS

Thionitrosyl fluoride

¹A^'

C_s

1193

FSN

Thiazyl fluoride

¹A^'

C_s

1194

OPCl

Phosphorus oxychloride

1195

BrNO

Nitrosyl bromide

¹A^'

C_s

1196

CF₂

Difluoromethylene

¹A₁

D_∞h

1197

CF₂

Difluoromethylene

³B₁

C_2v

1198

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1199

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1200

CFCl

chlorofluoromethylene

¹A^'

C_s

1201

SiF₂

Silicon difluoride

¹A₁

C_2v

1202

SiF₂

Silicon difluoride

³B₁

C_2v

1203

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1204

CCl₂

dichloromethylene

¹A₁

C_2v

1205

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1206

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1207

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1208

GeF₂

Germanium difluoride

¹A₁

C_2v

1209

GeCl₂

Germanium dichloride

¹A₁

C_2v

1210

CBr₂

dibromomethylene

¹A₁

C_2v

1211

CBr₂

dibromomethylene

³B₁

C_2v

1212

FOO

Dioxygen monofluoride radical

²A^"

C_s

1213

FOO⁺

Fluorine dioxide cation

1214

ClOO

chloroperoxy radical

²A^"

C_s

1215

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1216

OClO

Chlorine dioxide

²B₁

D_∞h

1217

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1218

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1219

ClSO

Sulfur chloride oxide

²A^"

C_s

1220

ClS₂

Sulfur chloride

²A^"

C_s

1221

BrOO

Bromine dioxide

1222

OBrO

Bromine dioxide radical

²B₁

C_2v

1223

NF₂

Difluoroamino radical

²B₁

C_2v

1224

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1225

PF₂

Phosphorus difluoride

1226

PF₂⁺

Phosphorus difluoride cation

1227

FClO

chlorosyl fluoride

¹A^'

C_s

1228

F₂O

Difluorine monoxide

¹A₁

C_2v

1229

ClOF

Chlorine hypofluorite

¹A^'

C_s

1230

SF₂

sulfur difluoride

¹A₁

C_2v

1231

SF₂^-

sulfur difluoride anion

²A^'

C_s

1232

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1233

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1234

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1235

SCl₂

Sulfur dichloride

¹A₁

C_2v

1236

SeF₂

Selenium difluoride

1237

BrOCl

Bromine hypochlorite

¹A^'

C_s

1238

SeCl₂

Selenium Dichloride

1239

SBr₂

Sulfur dibromide

1240

SeBr₂

Selenium dibromide

1241

BrOBr

Bromine oxide

¹A₁

C_2v

1242

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1243

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1244

Br₃^-

tribromide anion

1245

SFCl

Sulfur chloride fluoride

1246

HCCF

Fluoroacetylene

¹Σ

C_∞v

1247

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1248

HCCCl

Chloroacetylene

¹Σ

C_∞v

1249

HCCBr

bromoacetylene

¹Σ

C_∞v

1250

HFCO

formyl fluoride

¹A^'

C_s

1251

HFCO⁺

formyl fluoride cation

²A^'

C_s

1252

COHCl

Formyl chloride

¹A^'

C_s

1253

COHBr

Formyl bromide

¹A^'

C_s

1254

BHF₂

Difluoroborane

¹A₁

C_2v

1255

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1256

CHCl₂

dichloromethyl radical

²B₁

C_2v

1257

CHCl₂

dichloromethyl radical

²A^'

C_s

1258

CHF₂

difluoromethyl radical

²A

C_s

1259

CHF₂⁺

difluoromethyl cation

1260

CHFCl

Chlorofluoromethyl radical

1261

CHFCl⁺

Chlorofluoromethyl cation

1262

CHCl₂⁺

dichloromethyl cation

1263

CHBr₂

dibromomethyl radical

1264

HOClO

Chlorous acid

¹A

C₁

1265

NHF₂

difluoramine

1266

NHCl₂

dichloroamine

1267

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1268

CH₂FCl

fluorochloromethane

¹A^'

C_s

1269

SiH₂F₂

difluorosilane

1270

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1271

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1272

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1273

CH₂FI

fluoroiodomethane

1274

CH₂Br₂

dibromomethane

¹A₁

C_2v

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

CH₂FOH

fluoromethanol

1282

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1283

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1284

CHClCH₃

1-chloroethyl radical

²A

C₁

1285

C₂H₅F

fluoroethane

¹A^'

C_s

1286

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1287

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1288

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1289

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1290

C₄

Carbon tetramer

³Σ_g

D_∞h

1291

C₄

Carbon tetramer

1292

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1293

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1294

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1295

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1296

C₄H₄

cyclobutadiene

¹A_g

D_2h

1297

C₄H₄

Tetrahedrane

1298

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1299

C₄H₆

1-Methylcyclopropene

¹A

C₁

1300

C₄H₆

Cyclobutene

¹A₁

C_2v

1301

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1302

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1303

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1304

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1305

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1306

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1307

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1308

C₄H₈

methylcyclopropane

¹A^'

C_s

1309

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1310

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1311

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1312

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1313

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1314

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1315

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1316

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1317

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1318

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1319

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1320

Li₃N

trilithium nitride

¹A^'

D_3h

1321

Li₃N

trilithium nitride

¹A₁

C_3v

1322

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1323

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1324

P₄

Phosphorus tetramer

¹A₁

T_d

1325

As₄

Arsenic tetramer

¹A₁

T_d

1326

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1327

H₂CNCN

cyanamide, methylene

1328

HNCCNH

Ethenediimine

1329

C₃H₃N

acrylonitrile

¹A^'

C_s

1330

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1331

CH₃N₃

methyl azide

¹A^'

C_s

1332

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1333

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1334

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1335

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1336

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1337

CH₅N₃

Guanidine

¹A

C₁

1338

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1339

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1340

H₂NCHCHNH₂

diaminoethylene

1341

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1342

CH₆N₃⁺

guanidinium

¹A₁

D₃

1343

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1344

CH₇N₃

triaminomethane

1345

C₄H₈

cyclobutane

¹A₁

D_2d

1346

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1347

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1348

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1349

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1350

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1351

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1352

N(SiH₃)₃

trisilylamine

1353

(CH₃)₃NH⁺

protonated trimethyl amine

1354

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1355

Na₂O₂

disodium dioxide

1356

K₂O₂

dipotassium dioxide

1357

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1358

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1359

ONNO

NO dimer

¹A_g

trans C2H

1360

ONNO

NO dimer

¹A₁

cis C2V

1361

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1362

CO₃^--

carbonate

¹A₁^'

D_3h

1363

CS₃^--

Carbonotrithioate

1364

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1365

NO₃^-

nitrate anion

¹A₁^'

D_3h

1366

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1367

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1368

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1369

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1370

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1371

SO₃^--

Sulfate dianion

1372

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1373

SeO₃

selenium trioxide

¹A₁^'

D_3h

1374

S₄

Sulfur tetramer

1375

S₄

Sulfur tetramer

1376

S₄

Sulfur tetramer

1377

HCO₃^-

bicarbonate anion

1378

HNO₃

Nitric acid

¹A^'

C_s

1379

HSO₃

Hydroxysulfonyl radical

²A

C₁

1380

NH₂NO₂

nitramide

¹A^'

C_s

1381

C₃H₂O

Propadienal

1382

C₃H₂O

Propadienal

1383

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1384

H₂CO₃

Carbonic acid

¹A₁

C_2v

1385

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1386

H₂SO₃

Sulfurous acid

¹A^'

C_s

1387

C₂H₃NO

Nitrosoethylene

1388

CH₃NCO

methylisocyante

1389

HOCH₂CN

cyanomethanol

1390

CH₃COO^-

acetate anion

¹A^'

eclipsed

1391

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1392

CH₃ONO

Methyl nitrite

¹A^'

C₁

1393

NH₂COOH

Carbamic acid

¹A^'

C_s

1394

NH₂COOH

Carbamic acid

¹A

C₁

1395

H₃BO₃

Boric acid

¹A^'

C_3h

1396

H₃AlO₃

Aluminum hydroxide

1397

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1398

C₃H₄O

allenol

¹A^'

C_s

1399

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1400

CH₂CHCHO

Acrolein

¹A^'

C_s

1401

CH₂CHCHO

Acrolein

1402

NH₂CONH₂

Urea

¹A

C₂

1403

NH₂CONH₂

Urea

¹A^'

C_s

1404

NH₂CONH₂

Urea

¹A₁

C_2v

1405

NH₂CSNH₂

Thiourea

¹A

C₂

1406

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1407

CH₃COOH

Acetic acid

¹A^'

C_s

1408

CH₃OCHO

methyl formate

¹A^'

C_s

1409

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1410

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1411

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1412

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1413

CH₂C(OH)NH₂

1-amino vinyl alchohol

1414

CH₃C(OH)=NH

Ethaninidic acid

1415

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1416

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1417

CH₃CONH₂

Acetamide

¹A^'

C₁

1418

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1419

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1420

CH₃CSNH₂

Ethanethioamide

1421

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1422

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1423

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1424

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1425

C₃H₅OH

Cyclopropanol

¹A

C₁

1426

C₃H₆O

2-Propen-1-ol

¹A

C₁

1427

C₃H₆O

Acetone enol

¹A^'

C_s

1428

C₃H₆O

Oxetane

¹A₁

C_2v

1429

C₃H₆O

Oxetane

¹A^'

C_s

1430

C₃H₆O

Propylene oxide

¹A

C₁

1431

CH₃CH₂CHO

Propanal

¹A^'

C_s

1432

CH₃COCH₃

Acetone

¹A₁

C_2v

1433

CH₃COCH₃^-

acetone anion

²A^'

C_s

1434

C₃H₆S

Thietane

¹A^'

C_s

1435

C₃H₆S

Thiirane, methyl-

¹A

C₁

1436

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1437

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1438

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1439

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1440

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1441

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1442

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1443

C₃H₇OH

1-Propanol

¹A^'

C_s

1444

C₃H₇OH

1-Propanol

1445

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1446

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1447

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1448

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1449

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1450

Li₂F₂

Lithium fluoride dimer

1451

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1452

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1453

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1454

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1455

FNO₂

Nitryl fluoride

¹A₁

C_2v

1456

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1457

ClNO₂

Nitryl chloride

¹A₁

C_2v

1458

ClONO

chlorine nitrite

¹A^'

CS cis

1459

BrONO

Bromine nitrite

¹A^'

CS trans

1460

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1461

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1462

CF₂O

Carbonic difluoride

¹A₁

C_2v

1463

CF₂O⁺

Carbonic difluoride cation

1464

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1465

CCl₂O

Phosgene

¹A₁

C_2v

1466

Cl₂CS

Thiophosgene

¹A₁

C_2v

1467

COBr₂

Carbonic dibromide

¹A₁

C_2v

1468

BF₃

Borane, trifluoro-

¹A^'

D_3h

1469

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1470

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1471

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1472

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1473

BF₃⁺

boron trifluoride cation

1474

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1475

BClF₂

Chlorodifluoroborane

1476

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1477

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1478

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1479

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1480

BCl₃⁺

Boron Trichloride cation

1481

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1482

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1483

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1484

BBr₃

Boron tribromide

¹A₁^'

D_3h

1485

ClO₃^-

chlorate anion

¹A₁

C_3v

1486

CF₃

Trifluoromethyl radical

²A₁

C_3v

1487

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1488

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1489

CF₂Cl

difluorochloromethyl radical

1490

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1491

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1492

CFCl₂

dichlorofluoromethyl radical

1493

CCl₃

Trichloromethyl radical

²A₁

C₃

1494

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1495

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1496

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1497

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1498

CBr₃

tribromomethyl radical

1499

FOOF

Perfluoroperoxide

¹A

C₂

1500

ClO₂F

Chloryl fluoride

¹A^'

C_s

1501

F₂SO

Thionyl Fluoride

¹A^'

C_s

1502

ClOOCl

Dichlorine dioxide

¹A

C₂

1503

FSSF

Difluorodisulfane

¹A

C₂

1504

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1505

SOCl₂

thionyl chloride

¹A^'

C_s

1506

SSCl₂

Thiothionyl chloride

1507

SeOCl₂

selenium oxychloride

¹A^'

C_s

1508

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1509

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1510

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1511

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1512

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1513

NCl₃

nitrogen trichloride

¹A₁

C_3v

1514

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1515

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1516

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1517

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1518

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1519

ClSSCl

Disulfur dichloride

¹A

C₂

1520

SF₃

Sulfur trifluoride

²A^'

C_s

1521

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1522

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1523

BrF₃

Bromine trifluoride

¹A₁

C_2v

1524

HClO₃

Chloric Acid

¹A^'

C_s

1525

HClO₃

Chloric Acid

¹A

C₁

1526

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1527

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1528

SiHF₃

trifluorosilane

1529

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1530

CDCl₃

trichloromethane-d

¹A₁

C_3v

1531

CHCl₃

Chloroform

¹A₁

C_3v

1532

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1533

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1534

CHFClBr

fluorochlorobromomethane

¹A

C₁

1535

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1536

CHF₂I

difluoroiodomethane

1537

CHBr₂F

dibromofluoromethane

1538

CHFClI

fluorochloroiodomethane

1539

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1540

CHBr₃

bromoform

¹A₁

C_3v

1541

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1542

AsF₃H⁺

Arsenic trifluoride, protonated

1543

C₂H₂F₂

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

¹A_g

C_2h

1544

C₂H₂F₂

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

¹A₁

C_2v

1545

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1546

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1547

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1548

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1549

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1550

CHClCHCl

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

¹A_g

C_2h

1551

CHClCHCl

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

¹A₁

C_2v

1552

CHBrCHBr

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

1553

CHBrCHBr

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

1554

CH₃COF

Acetyl fluoride

¹A^'

NULL

1555

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1556

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1557

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1558

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1559

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1560

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1561

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1562

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1563

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1564

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1565

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1566

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1567

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1568

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1569

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1570

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1571

CH₂CHCH₂F

Allyl Fluoride

1572

CH₂CHCH₂F

Allyl Fluoride

1573

CH₃CHCHF

trans-1-Fluoro-1-propene

1574

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1575

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1576

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1577

CH₂FCH₂OH

2-fluoroethanol

1578

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1579

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1580

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1581

CH₂FCH₂CH₃

1-Fluoropropane

1582

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1583

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1584

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1585

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1586

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1587

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1588

B₅H₉

pentaborane9

1589

C₅H₄

pentatetraene

1590

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1591

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1592

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1593

C₅H₆

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

¹A^'

C_s

1594

C₅H₆

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

¹A^'

C_s

1595

C₅H₆

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

¹A^'

C_s

1596

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1597

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1598

C₅H₆

Propellane

¹A₁

D_3h

1599

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1600

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1601

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1602

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1603

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1604

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1605

C₅H₈

1,4-Pentadiene

¹A

C₂

1606

C₅H₈

1-pentyne

¹A^'

C_s

1607

C₅H₈

2,3-Pentadiene

¹A

C₁

1608

C₅H₈

Bicyclo[1.1.1]pentane

1609

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1610

C₅H₈

Cyclopentene

¹A^'

C_s

1611

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1612

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1613

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1614

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1615

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1616

C₅H₁₀

Cyclopentane

¹A

C₁

1617

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1618

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1619

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1620

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1621

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1622

C₅H₁₂

Pentane

¹A₁

C_2v

1623

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1624

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1625

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1626

C₃H₂N₂

Malononitrile

¹A₁

C_s

1627

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1628

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1629

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1630

C₄H₄N

pyrrolide radical

²A₂

C_2v

1631

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1632

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1633

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1634

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1635

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1636

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1637

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1638

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1639

C₄H₅N

Pyrrole

¹A₁

C_2v

1640

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1641

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1642

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1643

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1644

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1645

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1646

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1647

C₅H₈

Spiropentane

¹A₁

D_2d

1648

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1649

C₄H₉N

Pyrrolidine

¹A^'

C_s

1650

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1651

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1652

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1653

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1654

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1655

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1656

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1657

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1658

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1659

B₂O₃

diboron trioxide

1660

B₂O₃

diboron trioxide

1661

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1662

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1663

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1664

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1665

PO₄^---

phosphate

¹A₁

T_d

1666

SO₄^--

sulfate

¹A₁

T_d

1667

HOONO₂

peroxy nitric acid

¹A

C₁

1668

HSO₄^-

bisulfate anion

¹A^'

C_s

1669

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1670

CHOCOOH

oxo acetic acid

¹A^'

C_s

1671

CHOOCHO

diformyl ether

1672

H₂SO₄

Sulfuric acid

¹A

C₁

1673

H₂SeO₄

Selenic acid

¹A

C₂

1674

C₃H₃NO

Isoxazole

¹A^'

C_s

1675

C₃H₃NO

Oxazole

¹A^'

C_s

1676

C₃H₃NS

Thiazole

1677

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1678

H₃PO₄

Phosphoric Acid

¹A

C₃

1679

C₄H₄O

Furan

¹A₁

C₂

1680

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1681

C₄H₄S

Thiophene

¹A₁

C_2v

1682

C₄H₄Se

selenophene

1683

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1684

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1685

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1686

HOCHCCHOH

allenediol

¹A

C₂

1687

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1688

C₂H₄O₃

trioxolane124

¹A

C₂

1689

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1690

CH₂CHCONH₂

Acrylamide

¹A

C_s

1691

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1692

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1693

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1694

H₂NCH₂COOH

Glycine

¹A^'

C_s

1695

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1696

C₄H₆O

cis-2-butenal

¹A

C_s

1697

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1698

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1699

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1700

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1701

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1702

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1703

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1704

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1705

CH₂CHSCHCH₂

Divinyl sulfide

1706

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1707

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1708

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1709

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1710

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1711

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1712

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1713

C₃H₇NO

dimethylformamide

¹A^'

C_s

1714

C₃H₇NO

Propanamide

¹A^'

C₁

1715

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1716

C₄H₈O

Cyclobutanol

¹A^'

C₁

1717

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1718

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1719

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1720

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1721

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1722

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1723

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1724

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1725

C₃H₈O₂

Propylene glycol

¹A

C₁

1726

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1727

C₄H₁₀O

1-Butanol

¹A^'

C_s

1728

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1729

C₄H₁₀O

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

¹A

C₁

1730

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1731

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1732

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1733

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1734

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1735

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1736

C₄H₉SH

1-Butanethiol

1737

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1738

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1739

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1740

FNO₃

Fluorine nitrate

¹A^'

C_s

1741

ClONO₂

Chlorine nitrate

¹A^'

C_s

1742

BrONO₂

Bromine nitrate

¹A^'

C_s

1743

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1744

ClO₄^-

perchlorate anion

¹A₁

T_d

1745

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1746

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1747

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1748

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1749

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1750

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1751

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1752

CF₄

Carbon tetrafluoride

¹A₁

T_d

1753

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1754

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1755

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1756

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1757

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1758

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1759

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1760

CCl₄

Carbon tetrachloride

¹A₁

T_d

1761

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1762

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1763

CBrCl₂F

bromodichlorofluoromethane

1764

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1765

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1766

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1767

CBr₂ClF

dibromochlorofluoromethane

1768

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1769

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1770

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1771

CBr₄

Carbon tetrabromide

¹A₁

T_d

1772

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1773

GeBr₄

Germanium tetrabromide

1774

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1775

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1776

SeF₄

Selenium tetrafluoride

1777

SCl₄

Sulfur tetrachloride

1778

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1779

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1780

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1781

HClO₄

perchloric acid

¹A

C_s

1782

HSO₃F

Fluorosulfonic acid

¹A

C₁

1783

CF₃OH

trifluoromethanol

¹A^'

C_s

1784

CH₂ClCCCl

1,3-dichloropropyne

1785

CHCl₂CCH

3,3-dichloropropyne

1786

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1787

CHCl₂CHO

dichloroacetaldehyde

1788

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1789

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1790

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1791

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1792

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1793

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1794

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1795

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1796

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1797

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1798

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1799

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1800

CH₂FCH₂CH₂F

1,3-difluoropropane

1801

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1802

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1803

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1804

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1805

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1806

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1807

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1808

CH₃CClCHCH₃

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

¹A^'

C_s

1809

CH₃CClCHCH₃

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

¹A^'

C_s

1810

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1811

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1812

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1813

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1814

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1815

C₂H₂N₂O

Furazan

1816

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1817

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1818

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1819

C₆H₄

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

¹A_g

C_s

1820

C₆H₄

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

¹A₁

C_2v

1821

C₆H₄

Benzyne

¹A₁

C_2v

1822

C₆H₅

phenyl

²A₁

C_2v

1823

C₆H₅^-

phenyl anion

¹A₁

C_2v

1824

C₆H₆

Prismane

1825

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1826

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1827

C₆H₆

Benzene

¹A_1g

D_6h

1828

C₆H₆

Benzvalene

¹A₁

C_2v

1829

C₆H₆

Dewar Benzene

1830

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1831

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1832

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1833

C₆H₈

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

¹A_g

C_s

1834

C₆H₈

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

¹A^'

C_2h

1835

C₆H₈

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

¹A₁

C_2v

1836

C₆H₈

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

¹A₁

C_2v

1837

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1838

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1839

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1840

C₆H₈

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

¹A_g

D_2h

1841

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1842

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1843

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1844

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1845

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1846

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1847

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1848

C₆H₁₀

1-Hexyne

¹A^'

C_s

1849

C₆H₁₀

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

¹A_g

C_2h

1850

C₆H₁₀

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

¹A^'

C_s

1851

C₆H₁₀

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

¹A^'

C_s

1852

C₆H₁₀

2-Hexyne

¹A^'

C₁

1853

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1854

C₆H₁₀

cyclohexene

¹A

C₂

1855

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1856

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1857

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1858

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1859

C₆H₁₂

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

¹A^'

C_s

1860

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1861

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1862

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1863

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1864

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1865

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1866

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1867

C₆H₁₂

3-methylenepentane

¹A

C₁

1868

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1869

C₆H₁₂

Cyclohexane

¹A

twist boat

1870

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1871

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1872

C₆H₁₂

hex-1-ene

¹A^'

C_s

1873

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1874

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1875

C₆H₁₄

Hexane

¹A_g

C_2h

1876

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1877

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1878

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1879

N₃P₃

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

1880

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1881

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1882

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1883

CH₃N₅

5-Aminotetrazole

¹A

C₁

1884

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1885

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1886

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1887

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1888

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1889

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1890

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1891

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1892

C₅H₅N

Pyridine

¹A₁

C_2v

1893

B₃N₃H₆

borazine

¹A₁^'

D_3h

1894

C₆H₆

Fulvene

¹A₁

C_2v

1895

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1896

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1897

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1898

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1899

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1900

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1901

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1902

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1903

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1904

C₅H₉N

Pentanenitrile

¹A^'

C_s

1905

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1906

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1907

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1908

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1909

C₅H₁₁N

Piperidine

¹A^'

NH axial

1910

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1911

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1912

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1913

C₂O₄^--

oxalate anion

¹A₁

D_2d

1914

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1915

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1916

C₃H₂O₃

vinylene carbonate

1917

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1918

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1919

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1920

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1921

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1922

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1923

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1924

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1925

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1926

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1927

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1928

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1929

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1930

C₄H₅NS

4-Methylthiazole

¹A

C₁

1931

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1932

C₅H₆O

2H-Pyran

1933

C₅H₆O

2-methylfuran

¹A^'

C_s

1934

C₅H₆O

3-Methylfuran

¹A^'

C_s

1935

C₅H₆O

Pentadienal

1936

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1937

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1938

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1939

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1940

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1941

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1942

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1943

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1944

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1945

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1946

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1947

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1948

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1949

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1950

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1951

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1952

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1953

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1954

C₄H₇NO

Methacrylamide

¹A

C₁

1955

C₄H₇NO

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

¹A^'

C₁

1956

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1957

C₃H₇ONO

Propyl nitrite

¹A

C₁

1958

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1959

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1960

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1961

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1962

NH₂COOC₂H₅

Urethane

¹A

C₁

1963

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1964

C₅H₈O

Cyclopentanone

¹A

C₂

1965

C₅H₈O

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

¹A

C₁

1966

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1967

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1968

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1969

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1970

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1971

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1972

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1973

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1974

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1975

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1976

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1977

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1978

C₄H₉NO

Butanamide

¹A

C₁

1979

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1980

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1981

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1982

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1983

C₅H₁₀O

2-Pentanone

¹A

C₁

1984

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1985

C₅H₁₀O

Cyclopentanol

¹A

C₁

1986

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1987

C₅H₁₀O

Pentanal

¹A^'

C₁

1988

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1989

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1990

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1991

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1992

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1993

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1994

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1995

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1996

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1997

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1998

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1999

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2000

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2001

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2002

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2003

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2004

C₅H₁₂O

2-Pentanol

¹A

C₁

2005

C₅H₁₂O

3-Pentanol

¹A

C₁

2006

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2007

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2008

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2009

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2010

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2011

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2012

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

2013

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2014

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2015

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2016

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2017

C₅H₁₂S

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

¹A^'

C₁

2018

C₄F₂

difluorobutadiyne

2019

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2020

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2021

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

2022

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2023

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2024

C₂ClF₃

Ethene, chlorotrifluoro-

2025

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2026

CFClCClF

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

¹A_G

C_2h

2027

CFClCFCl

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

¹A₁

C_2v

2028

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2029

C₂Br₄

tetrabromoethene

2030

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2031

SiF₅^-

silicon pentafluoride anion

2032

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2033

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2034

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2035

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2036

SF₅

Sulfur pentafluoride

²A₁

C_4v

2037

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2038

BrF₅

bromine pentafluoride

¹A₁

C_4v

2039

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2040

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2041

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2042

CHFClCHClF

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

¹A_G

C_i

2043

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2044

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2045

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2046

CHFClCHFCl

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

¹A

C₂

2047

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2048

CHCl₂CHCl₂

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

2049

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2050

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2051

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2052

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2053

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2054

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2055

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2056

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2057

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2058

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2059

C₄H₈Cl₂

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

¹A_g

C_i

2060

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2061

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2062

C₄H₈O₂

Butanoic acid

¹A

C₁

2063

C₆H₅CH₂

benzyl radical

²B₁

C_s

2064

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2065

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2066

C₆H₅CH₃

toluene

¹A^'

C_s

2067

C₇H₈

Norbornadiene

¹A₁

C_2v

2068

C₇H₁₂

Norbornane

¹A₁

C_2v

2069

C₇H₁₄

cycloheptane

¹A

C₂

2070

C₇H₁₆

2-methylhexane

¹A

C₁

2071

C₇H₁₆

3-methylhexane

¹A

C₁

2072

C₇H₁₆

heptane

¹A₁

C_2v

2073

CH(CN)₃

tricyanomethane

2074

HN=C=C(CN)₂

Dicyanoketenimine

2075

C₆H₅NH₂

aniline

¹A^'

C_s

2076

C₆H₁₃N

cyclohexanamine

¹A

C₁

2077

C₆H₁₅N

triethylamine

¹A

C₃

2078

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2079

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2080

C₅H₄O₂

furfural

¹A^'

OCCO cis

2081

C₅H₄O₂

furfural

¹A^'

OCCO trans

2082

C₆H₅OH

phenol

¹A^'

C_s

2083

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2084

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2085

C₅H₈O₂

Acetylacetone

¹A

C₂

2086

C₇H₁₀

Norbornene

2087

C₆H₁₂O

Oxepane

2088

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2089

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2090

F₂CCCF₂

tetrafluoroallene

2091

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2092

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2093

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2094

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2095

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2096

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2097

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2098

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2099

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2100

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2101

C₆H₅Br

bromobenzene

¹A₁

C_2v

2102

C₈H₆

Calicene

¹A₁

C_2v

2103

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2104

C₈H₆

Pentalene

¹A_g

C_2h

2105

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2106

C₈H₈

cubane

¹A_1G

O_h

2107

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2108

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2109

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2110

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2111

C₈H₁₆

cyclooctane

¹A₁

D_4d

2112

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2113

C₈H₁₈

Octane

¹A_G

C_2h

2114

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2115

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2116

S₄N₄

Tetrasulfur tetranitride

2117

S₈

Octasulfur

¹A₁

D_4d

2118

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2119

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2120

C₆H₅OCH₃

Anisole

¹A^'

C_s

2121

C₅H₉NO₂

Proline

¹A

C₁

2122

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2123

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2124

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2125

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2126

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2127

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2128

CF₂ClCF₂Cl

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

¹A_g

C_2h

2129

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2130

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2131

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2132

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2133

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2134

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2135

C₆H₄Cl₂

1,4-dichlorobenzene

2136

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2137

C₉H₈

Indene

¹A^'

C_s

2138

C₉H₈

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

¹A₁

D_2d

2139

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2140

C₉H₂₀

Nonane

¹A₁

C_2v

2141

C(CN)₄

tetracyanomethane

¹A₁

T_d

2142

C₅H₄N₄

purine

¹A

C_s

2143

C₈H₇N

Indole

¹A^'

C_s

2144

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2145

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2146

C₆H₅COOH

benzoic acid

¹A^'

C_s

2147

CH₃COC₆H₅

acetophenone

¹A

C₁

2148

C₃Cl₃N₃

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

¹A₁^'

D_3h

2149

C₃F₆

hexafluoropropene

2150

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2151

C₈H₁₈O

1-Octanol

2152

C₁₀H₈

Azulene

¹A₁

C_2v

2153

C₁₀H₈

naphthalene

¹A_g

D_2h

2154

C₁₀H₁₀

bullvalene

2155

C₁₀H₁₆

adamantane

¹A₁

T_d

2156

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2157

C₁₀H₂₂

Decane

¹A_G

C_2h

2158

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2159

C₄F₆

perfluorobutadiene

¹A

C₂

2160

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2161

C₃F₈

perfluoropropane

¹A₁

C_2v

2162

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2163

C₁₂H₈

biphenylene

¹A_g

D_2h

2164

C₁₂H₁₀

biphenyl

¹A

D₂

2165

C₁₂H₁₀

Heptalene

¹A

C₂

2166

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2167

S₂F₁₀

disulphur decafluoride

2168

C₁₃H₁₀

Fluorene

2169

C₁₄H₁₄

Bibenzyl

¹A

C₂

2170

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2171

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2172

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2173

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2174

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2175

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HeH	Helium hydride	heh
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	Ti^-	Titanium atom anion	ti-
8	Ti⁺	Titanium atom cation	ti+
9	Sn	Tin atom	sn
10	Sn⁺	Tin cation	sn+
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	SbH₃	Stibine	sbh3
15	Cr	Chromium atom	cr
16	Te	Tellurium atom	te
17	Te⁺	Tellurium atom cation	te+
18	TeH	Telluryl radical	teh
19	H₂Te	Hydrogen Telluride	h2te
20	Mn	Manganese atom	mn
21	I	Iodine atom	iodine
22	I^-	Iodine atom anion	iodine-
23	I⁺	Iodine atom cation	iodine+
24	HI⁺	Hydrogen iodide cation	hi+
25	H₂I⁺	Iodonium	h2i+
26	Fe	Iron atom	fe
27	Xe	Xenon atom	xe
28	XeH⁺	Xenon, protonated	xeh+
29	Co	Cobalt atom	cobalt
30	Ni	Nickel atom	ni
31	TiN	Titanium mononitride	tin
32	SbN	Antimony nitride	sbn
33	HNC	hydrogen isocyanide	hnc
34	TeO	Tellurium monoxide	teo
35	Te₂	Tellurium diatomic	te2
36	H₂ONH₃	Water Ammonia Dimer	h2onh3
37	LiI	Lithium Iodide	lii
38	NaI	Sodium Iodide	nai
39	KI	Potassium Iodide	ki
40	ZnF^-	Zinc monofluoride anion	znf-
41	ZnF⁺	Zinc monofluoride cation	znf+
42	AlI	Aluminum monoiodide	ali
43	SbF	Antimony monofluoride	sbf
44	SbCl	Antimony monochloride	sbcl
45	IO	Iodine monoxide	io
46	IF	Iodine monofluoride	if
47	ICl	Iodine monochloride	icl
48	IBr	Iodine monobromide	ibr
49	I₂	Iodine diatomic	i2
50	I₂⁺	Iodine diatomic cation	i2+
51	HOI	Hypoiodous acid	hoi
52	FHF	Hydrogen difluoride	fhf
53	H₂F₂	Hydrogen fluoride dimer	h2f2
54	SiH₃I	Silyl Iodide	sih3i
55	CuCN	Copper cyanide	cucn
56	HCNN	diazomethyl radical	hcnn
57	NH₂BHNH₂	diaminoborane	nh2bhnh2
58	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
59	SCTe	Carbon sulfide Telluride	scte
60	TeO₂	Tellurium Dioxide	teo2
61	CS₂H⁺	Carbon disulfide, protonated	cs2h+
62	HNNO	nitrosoazane	hnno
63	CH₃CO^-	Acetyl anion	ch3co-
64	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
65	H₂OH₂CO	water formaldehyde dimer	h2oh2co
66	CH₃OHH₂O	methanol water dimer	ch3ohh2o
67	H₂OCH₃OH	water methanol dimer	h2och3oh
68	FCN	Cyanogen fluoride	fcn
69	ICN	Cyanogen iodide	icn
70	INO	Nitrosyl iodide	ino
71	I₃^-	triiodide	i3-
72	CH₂ClI	chloroiodomethane	ch2cli
73	CH₂BrI	bromoiodomethane	ch2bri
74	CH₂CHF⁺	fluoroethene cation	ch2chf+
75	C₂H₃I	Vinyl iodide	c2h3i
76	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
77	C₂H₅I	Ethyl iodide	c2h5i
78	XeF₂	Xenon difluoride	xef2
79	B(CH₃)₃	trimethylborane	bme3
80	SiH(CH₃)₃	trimethylsilane	trimsi
81	HCCCN	Cyanoacetylene	hcccn
82	C₃H₇N	Azetidine	azet
83	As(CH₃)₃	trimethyl arsine	tmas
84	Li₂O₂	dilithium dioxide	li2o2
85	TeO₃	Tellurium trioxide	teo3
86	C₂H₂CO	cyclopropenone	c2h2co
87	HCCCHO	2-propynal	hcccho
88	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
89	H₂CS₃	thiocarbonic acid	h2cs3
90	C₃H₄O	2-Propyn-1-ol	c107197
91	C₃H₄O	Methylketene	c6004440
92	NH₂CONH₂⁺	Urea cation	urea+
93	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
94	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
95	HCOOHH₂O	Formic acid water dimer	hcoohh2o
96	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
97	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
98	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
99	Na₂F₂	Sodium Fluoride Dimer	na2f2
100	AlBr₃	Aluminum Bromide	albr3
101	ClO₃	Chlorine trioxide	clo3
102	BrO₃^-	Bromate anion	bro3-
103	SbF₃	Antimony Trifluoride	sbf3
104	SbCl₃	Antimony Trichloride	sbcl3
105	AsBr₃	Arsenic tribromide	asbr3
106	NI₃	Nitrogen triiodide	ni3
107	PI₃	Phosphorus triiodide	pi3
108	IF₃	iodone trifluoride	if3
109	CHCl₂I	dichloroiodomethane	chcl2i
110	CHI₃	Iodoform	chi3
111	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
112	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
113	CH₂CFCH₃	2-fluoropropene	2fpro
114	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
115	C₅H₇	1,3-pentadienyl radical	pdyl
116	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
117	C₂H₃N₃	1H-1,2,4-Triazole	c288880
118	C₄H₅N	2H-pyrrole	pyrrole2
119	C₄H₅N	3H-pyrrole	pyrrole3
120	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
121	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
122	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
123	C₄H₄O⁺	Furan cation	furan+
124	C₃H₄O₂	propanedial	propanedial
125	C₃H₄O₂	propenalol	propenalol
126	C₄H₆O	Furan, 2,5-dihydro-	furan25h
127	C₄H₈O	Furan, tetrahydro-	thf
128	C₄H₁₀O⁺	1-Butanol cation	butanol1+
129	CCl₄⁺	Carbon tetrachloride cation	ccl4+
130	CF₃I	trifluoroiodomethane	cf3i
131	CCl₃I	trichloroiodomethane	ccl3i
132	CFClBrI	fluorochlorobromoiodomethane	cfclbri
133	CF₂I₂	difluorodiiodomethane	cf2i2
134	CCl₂I₂	dichlorodiiodomethane	ccl2i2
135	CBr₃I	tribromoiododmethane	cbr3i
136	CI₄	tetraiodomethane	ci4
137	SiI₄	silicon tetraiodide	sii4
138	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
139	CHClCCHCl	1,3-dichloroallene	chclcchcl
140	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
141	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
142	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
143	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
144	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
145	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
146	C₄H₉F	1-fluorobutane	butaf1
147	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
148	XeF₄	Xenon tetrafluoride	xef4
149	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
150	C₆H₆⁺	Benzene cation	c6h6+
151	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
152	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
153	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
154	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
155	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
156	C₅H₅N	E-2,4-pentadienenitrile	bdcn
157	Li₂CO₃	Lithium Carbonate	li2co3
158	C₄H₄O₂	2(5H)-Furanone	furanone
159	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
160	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
161	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
162	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
163	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
164	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
165	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
166	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
167	C₂FCl₃	fluorotrichloroethene	c2fcl3
168	SbCl₅	Antimony pentachloride	sbcl5
169	IF₅	pentafluoroiodine	if5
170	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
171	C₇H₈	cycloheptatriene	cht
172	C₇H₈	Quadricyclane	qucy
173	C₆H₇N	2-Methylpyridine	mp
174	N₂O₅	Dinitrogen pentoxide	n2o5
175	C₅H₅NO	2(1H)-Pyridinone	c72762006
176	C₅H₅NO	2(3H)-Pyridinone	c9000048
177	C₅H₅NO	2(5H)-Pyridinone	c9000037
178	C₅H₅NO	2-Pyridinol	c109104
179	C₅H₅NO	3(2H)-Pyridinone	c9000004
180	C₅H₅NO	3(4H)-Pyridinone	c9000026
181	C₅H₅NO	3(6H)-Pyridinone	c9000015
182	C₅H₅NO	3-Pyridinol	c109002
183	C₅H₅NO	4(1H)-Pryidinone	c9000060
184	C₅H₅NO	4(3H)-Pryidinone	c9000059
185	C₅H₅NO	4-Pyridinol	c626642
186	C₆H₆O	2,4-Cyclohexadienone	c24599573
187	C₆H₅SH	Benzenethiol	phsh
188	C₄H₈O₂S	Sulfolane	sulfolane
189	CH(C₂H₃)₃	trivinyl methane	tvm
190	C₆H₁₀O	cyclohexanone	chexo
191	C₆H₁₂O	hexanal	c6h12o
192	CF₃COCl	trifluoroacetyl chloride	cf3cocl
193	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
194	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
195	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
196	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
197	C₆H₅CCH	phenylacetylene	phac
198	CH₃C₆H₄CH₃	meta-xylene	mxylene
199	CH₃C₆H₄CH₃	paraxylene	pxylene
200	C₄O₄^--	squarate dianion	c4o4--
201	C₄H₄N₂O₂	Uracil	uracil
202	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
203	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
204	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
205	IF₇	Iodine heptafluoride	if7
206	C₆H₄F₂	metadifluorobenzene	mdfb
207	Fe(CO)₅	Iron pentacarbonyl	ipc
208	Fe(C₅H₅)₂	ferrocene	fecp2
209	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
210	C₁₂H₈	Acenaphthylene	acenaph
211	C₆F₆	hexafluorobenzene	c6f6
212	C₁₄H₁₀	Anthracene	anth
213	C₁₄H₁₀	Phenanthrene	phenanthrene
214	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNC

hydrogen isocyanide

hnc

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

H₂ONH₃

Water Ammonia Dimer

h2onh3

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

SiH₃I

Silyl Iodide

sih3i

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

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

FCN

Cyanogen fluoride

fcn

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

HCCCN

Cyanoacetylene

hcccn

C₃H₇N

Azetidine

azet

As(CH₃)₃

trimethyl arsine

tmas

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

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

100

AlBr₃

Aluminum Bromide

albr3

101

ClO₃

Chlorine trioxide

clo3

102

BrO₃^-

Bromate anion

bro3-

103

SbF₃

Antimony Trifluoride

sbf3

104

SbCl₃

Antimony Trichloride

sbcl3

105

AsBr₃

Arsenic tribromide

asbr3

106

NI₃

Nitrogen triiodide

ni3

107

PI₃

Phosphorus triiodide

pi3

108

IF₃

iodone trifluoride

if3

109

CHCl₂I

dichloroiodomethane

chcl2i

110

CHI₃

Iodoform

chi3

111

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

112

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

113

CH₂CFCH₃

2-fluoropropene

2fpro

114

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

115

C₅H₇

1,3-pentadienyl radical

pdyl

116

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

117

C₂H₃N₃

1H-1,2,4-Triazole

c288880

118

C₄H₅N

2H-pyrrole

pyrrole2

119

C₄H₅N

3H-pyrrole

pyrrole3

120

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

121

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

122

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

123

C₄H₄O⁺

Furan cation

furan+

124

C₃H₄O₂

propanedial

125

C₃H₄O₂

propenalol

126

C₄H₆O

Furan, 2,5-dihydro-

furan25h

127

C₄H₈O

Furan, tetrahydro-

thf

128

C₄H₁₀O⁺

1-Butanol cation

butanol1+

129

CCl₄⁺

Carbon tetrachloride cation

ccl4+

130

CF₃I

trifluoroiodomethane

cf3i

131

CCl₃I

trichloroiodomethane

ccl3i

132

CFClBrI

fluorochlorobromoiodomethane

cfclbri

133

CF₂I₂

difluorodiiodomethane

cf2i2

134

CCl₂I₂

dichlorodiiodomethane

ccl2i2

135

CBr₃I

tribromoiododmethane

cbr3i

136

CI₄

tetraiodomethane

ci4

137

SiI₄

silicon tetraiodide

sii4

138

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

139

CHClCCHCl

1,3-dichloroallene

chclcchcl

140

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

141

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

142

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

143

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

144

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

145

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

146

C₄H₉F

1-fluorobutane

butaf1

147

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

148

XeF₄

Xenon tetrafluoride

xef4

149

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

150

C₆H₆⁺

Benzene cation

c6h6+

151

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

152

C₆H₁₂

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

dmcb12t

153

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

154

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

155

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

156

C₅H₅N

E-2,4-pentadienenitrile

bdcn

157

Li₂CO₃

Lithium Carbonate

li2co3

158

C₄H₄O₂

2(5H)-Furanone

furanone

159

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

160

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

161

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

162

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

163

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

164

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

165

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

166

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

167

C₂FCl₃

fluorotrichloroethene

c2fcl3

168

SbCl₅

Antimony pentachloride

sbcl5

169

IF₅

pentafluoroiodine

if5

170

C₄H₈Cl₂

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

c2211678

171

C₇H₈

cycloheptatriene

cht

172

C₇H₈

Quadricyclane

qucy

173

C₆H₇N

2-Methylpyridine

174

N₂O₅

Dinitrogen pentoxide

n2o5

175

C₅H₅NO

2(1H)-Pyridinone

c72762006

176

C₅H₅NO

2(3H)-Pyridinone

c9000048

177

C₅H₅NO

2(5H)-Pyridinone

c9000037

178

C₅H₅NO

2-Pyridinol

c109104

179

C₅H₅NO

3(2H)-Pyridinone

c9000004

180

C₅H₅NO

3(4H)-Pyridinone

c9000026

181

C₅H₅NO

3(6H)-Pyridinone

c9000015

182

C₅H₅NO

3-Pyridinol

c109002

183

C₅H₅NO

4(1H)-Pryidinone

c9000060

184

C₅H₅NO

4(3H)-Pryidinone

c9000059

185

C₅H₅NO

4-Pyridinol

c626642

186

C₆H₆O

2,4-Cyclohexadienone

c24599573

187

C₆H₅SH

Benzenethiol

phsh

188

C₄H₈O₂S

Sulfolane

sulfolane

189

CH(C₂H₃)₃

trivinyl methane

tvm

190

C₆H₁₀O

cyclohexanone

chexo

191

C₆H₁₂O

hexanal

c6h12o

192

CF₃COCl

trifluoroacetyl chloride

cf3cocl

193

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

194

CF₃CHCl₂

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

cf3chcl2

195

CHCl₂CClF₂

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

chcl2cclf2

196

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

197

C₆H₅CCH

phenylacetylene

phac

198

CH₃C₆H₄CH₃

meta-xylene

mxylene

199

CH₃C₆H₄CH₃

paraxylene

pxylene

200

C₄O₄^--

squarate dianion

c4o4--

201

C₄H₄N₂O₂

Uracil

uracil

202

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

203

CF₂ClCFCl₂

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

cf2clcfcl2

204

CF₃CCl₃

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

cf3ccl3

205

IF₇

Iodine heptafluoride

if7

206

C₆H₄F₂

metadifluorobenzene

mdfb

207

Fe(CO)₅

Iron pentacarbonyl

ipc

208

Fe(C₅H₅)₂

ferrocene

fecp2

209

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

210

C₁₂H₈

Acenaphthylene

acenaph

211

C₆F₆

hexafluorobenzene

c6f6

212

C₁₄H₁₀

Anthracene

anth

213

C₁₄H₁₀

Phenanthrene

phenanthrene

214

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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