CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP2 /STO-3G

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	Li	Lithium atom	²S	K_h
15	Li^-	Lithium atom anion	¹S	K_h
16	Li⁺	Lithium atom cation	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	Na^-	Sodium atom anion	¹S	K_h
19	Na⁺	Sodium atom cation	¹S	K_h
20	K	Potassium atom	²S	K_h
21	K^-	Potassium atom anion	¹S	K_h
22	K⁺	Potassium atom cation	¹S	K_h
23	Cu	Copper atom	²S	K_h
24	Cu⁺	Copper atom cation	¹S	K_h
25	LiH	Lithium Hydride	¹Σ	C_∞v
26	LiH^-	lithium hydride anion	²Σ	C_∞v
27	LiH⁺	lithium hydride cation	²Σ	C_∞v
28	NaH	sodium hydride	¹Σ	C_∞v
29	NaH^-	sodium hydride anion	²Σ	C_∞v
30	NaH⁺	sodium hydride cation	²Σ	C_∞v
31	KH	Potassium hydride	¹Σ	C_∞v
32	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
33	CuH	Copper monohydride	¹Σ	C_∞v
34	Be	Beryllium atom	¹S	K_h
35	Be^-	Beryllium atom anion	²P	K_h
36	Be⁺	Beryllium atom cation	²S	K_h
37	Mg	Magnesium atom	¹S	K_h
38	Mg^-	Magnesium atom anion	²P	K_h
39	Mg⁺	Magnesium atom cation	²S	K_h
40	Ca	Calcium atom	¹S	K_h
41	Ca^-	Calcium atom anion	²D	K_h
42	Ca⁺	Calcium atom cation	²S	K_h
43	BeH	beryllium monohydride	²Σ	C_∞v
44	BeH^-	berylium monohydride anion	¹Σ	C_∞v
45	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
46	MgH	magnesium monohydride	²Σ	C_∞v
47	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
48	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
49	CaH	Calcium monohydride	²Σ	C_∞v
50	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	BeH₂⁺	Beryllium dihydride cation
58	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
59	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
60	ZnH₂	Zinc hydride	¹A₁	C_2v
61	B	Boron atom	²P	K_h
62	B	Boron atom	⁴P	K_h
63	B^-	Boron atom anion	³P	K_h
64	B⁺	Boron atom cation	¹S	K_h
65	Al	Aluminum atom	²P	K_h
66	Al^-	Aluminum atom anion	³P	K_h
67	Al⁺	Aluminum atom cation	¹S	K_h
68	Sc	Scandium atom	²D	K_h
69	Sc⁺	Scandium cation	³D	K_h
70	Ga	Gallium atom	²P
71	Ga^-	Gallium atom anion	³P	O_h
72	Ga⁺	Gallium atom cation	¹S
73	BH	Boron monohydride	¹Σ	C_∞v
74	BH	Boron monohydride	³Π	C_∞v
75	BH^-	boron monohydride anion	²Π	C_∞v
76	BH^-	boron monohydride anion	⁴Σ	C_∞v
77	BH⁺	boron monohydride cation	²Σ	C_∞v
78	AlH^-	aluminum monohydride anion	²Π	C_∞v
79	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
80	ScH	Scandium monohydride	¹Σ	C_∞v
81	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
82	GaH	Gallium monohydride	¹Σ	C_∞v
83	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
84	BH₂	boron dihydride	²A₁	C_2v
85	BH₂^-	boron dihydride anion	³B₁	C_2v
86	BH₂^-	boron dihydride anion	¹A₁	C_2v
87	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
88	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
89	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
90	BH₃	boron trihydride	¹A₁^'	D_3h
91	BH₃^-	boron trihydride anion	²A₂^"	D_3h
92	BH₃⁺	boron trihydride cation	²E^'	D_3h
93	BH₃⁺	boron trihydride cation	²B₂	C_2v
94	BH₃⁺	boron trihydride cation		C_2v
95	AlH₃	aluminum trihydride	¹A₁^'	D_3h
96	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
97	AlH₃^-	aluminum trihydride anion		C_3v
98	AlH₃⁺	aluminum trihydride cation	²E	D_3h
99	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
100	ScH₃	Scandium trihydride	¹A₁^'	D_3h
101	ScH₃	Scandium trihydride	¹A₁	C_3v
102	GaH₃	Gallium trihydride	¹A₁^'	D_3h
103	BH₄	borohydride	²B₂	C_2v
104	BH₄^-	borohydride anion	¹A₁	T_d
105	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
106	C	Carbon atom	³P₀	K_h
107	C	Carbon atom	³P₁	K_h
108	C^-	Carbon atom anion	⁴S	K_h
109	C^-	Carbon atom anion	²D	K_h
110	C⁺	Carbon atom cation	²P	K_h
111	Si	Silicon atom	³P	K_h
112	Si	Silicon atom	¹S	K_h
113	Si^-	Silicon atom anion	⁴S	K_h
114	Si⁺	Silicon atom cation	²P	K_h
115	Ti	Titanium atom	³F	K_h
116	Ge	Germanium atom	³P	K_h
117	Ge^-	Germanium anion	⁴S	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	Sn	Tin atom
120	Sn⁺	Tin cation
121	CH	Methylidyne	²Π_1/2	C_∞v
122	CH	Methylidyne	⁴Σ^-	C_∞v
123	CH^-	methylidyne anion	³Σ	C_∞v
124	CH⁺	Methylidyne cation	¹Σ	C_∞v
125	SiH	Silylidyne	²Π	C_∞v
126	SiH^-	silicon monohydride anion	³Σ	C_∞v
127	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
128	GeH	germylidene	²Π	C_∞v
129	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
130	CH₂	Methylene	³B₁	C_2v
131	CH₂	Methylene	³Σ_G	D_∞h
132	CH₂	Methylene	¹A₁	C_2v
133	CH₂^-	methylene anion	²B₁	C_2v
134	CH₂⁺	methylene cation	²A₁	C_2v
135	CH₂⁺	methylene cation	²Π	D_∞h
136	SiH₂	silicon dihydride	¹A₁	C_2v
137	SiH₂	silicon dihydride	³B₁	C_2v
138	SiH₂^-	silicon dihydride anion	²B₁	C_2v
139	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
140	GeH₂	germylene	¹A₁	C_2v
141	GeH₂^-	germylene anion	²B₁	C_2v
142	CH₃	Methyl radical	²A₁	D_3h
143	CH₃^-	methyl anion	¹A₁	C_3v
144	CH₃⁺	methyl cation	¹A₁^'	D_3h
145	SiH₃	Silyl radical	²A₁	C_3v
146	SiH₃^-	Silyl anion	¹A₁	C_3v
147	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
148	GeH₃	Germyl radical	²A₁	C_3v
149	GeH₃⁺	germyl cation	¹A₁^'	D_3h
150	CD₄	methane-d4	¹A₁	T_d
151	CH₂D₂	methane-d2	¹A₁	C_2v
152	CH₃D	methane-d	¹A₁	C_3v
153	CH₄	Methane	¹A₁	T_d
154	CH₄^-	Methane anion	²A₁	T_d
155	CH₄^-	Methane anion	²A₁	C_3v
156	CH₄⁺	Methane cation	²B₁	C_2v
157	CH₄⁺	Methane cation	²T₂	T_d
158	CH₄⁺	Methane cation	²B₂	D_2d
159	CHD₃	methane-d3	¹A₁	C_3v
160	SiH₂D₂	silane-d2
161	SiH₄	Silane	¹A₁	T_d
162	GeH₄	Germane	¹A₁	T_d
163	SnH₄	Stannane
164	SiH₅⁺	Silane, protonated
165	N	Nitrogen atom	⁴S	K_h
166	N^-	Nitrogen atom anion	³S	K_h
167	N⁺	Nitrogen atom cation	³P	K_h
168	P	Phosphorus atom	⁴S	K_h
169	P^-	Phosphorus atom anion	³P	K_h
170	P⁺	Phosphorus atom cation	³P	K_h
171	V	Vanadium atom	⁴F	K_h
172	V⁺	Vanadium atom cation	⁵D	K_h
173	As	Arsenic atomic	⁴S	K_h
174	As^-	Arsenic anion	³P	K_h
175	As⁺	Arsenic cation	³P	K_h
176	Sb	Antimony atom
177	NH	Imidogen	³Σ^-	C_∞v
178	NH	Imidogen	¹Σ⁺	C_∞v
179	NH^-	Imidogen anion	²Π	C_∞v
180	NH⁺	imidogen cation	²Π	C_∞v
181	PH	phosphorus monohydride	³Σ^-	C_∞v
182	PH	phosphorus monohydride	¹Δ	C_∞v
183	PH^-	phosphorus monohydride anion	²Π	C_∞v
184	PH⁺	phosphorus monohydride cation	²Π	C_∞v
185	AsH	Arsenic monohydride	³Σ	C_∞v
186	AsH	Arsenic monohydride	¹Σ	C_∞v
187	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
188	SbH	Antimony monohydride
189	ND₂	Amidogen-d2	²B₁	C_2v
190	NH₂	Amino radical	²B₁	C_2v
191	NH₂^-	amino anion	¹A₁	C_2v
192	NH₂⁺	Amino cation	³B₁	C_2v
193	NH₂⁺	Amino cation	¹A₁	C_2v
194	PH₂	Phosphino radical	²B₁	C_2v
195	PH₂^-	Phosphino anion	¹A₁	C_2v
196	PH₂⁺	Phosphino cation	¹A₁	C_2v
197	AsH₂	Arsenic dihydride	²A₁	C_2v
198	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
199	ND₃	Ammonia-d3	¹A₁	C_3v
200	NH₃	Ammonia	¹A₁	C_3v
201	NH₃^-	Ammonia anion	²A₁	C_3v
202	NH₃⁺	ammonia cation	²A₂^"	D_3h
203	PH₃	Phosphine	¹A₁	C_3v
204	PH₃⁺	Phosphine cation	²A₁	C_3v
205	AsH₃	Arsine	¹A₁	C_3v
206	AsH₃⁺	Arsine cation	²A₁	C_3v
207	SbH₃	Stibine
208	AsH₄⁺	Arsonium
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	Te	Tellurium atom
224	Te⁺	Tellurium atom cation
225	DO	Hydroxyl-d	²Π	C_∞v
226	OH	Hydroxyl radical	²Π	C_∞v
227	OH^-	hydroxide anion	¹Σ	C_∞v
228	OH⁺	hydoxyl cation	³Σ	C_∞v
229	OH⁺	hydoxyl cation	¹Σ	C_∞v
230	DS	Mercapto-d	²Π	C_∞v
231	HS	Mercapto radical	²Π	C_∞v
232	HS^-	mercapto anion	¹Σ	C_∞v
233	HS⁺	sulfur monohydride cation	³Σ	C_∞v
234	CrH	Chromium hydride	⁶Σ	C_∞v
235	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
236	HSe	Selenium monohydride	²Π	C_∞v
237	HSe^-	selenium monohydride anion	¹Σ	C_∞v
238	HSe⁺	selenium monohydride cation	³Σ	C_∞v
239	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
240	TeH	Telluryl radical
241	D₂O	Deuterium oxide	¹A₁	C_2v
242	H₂O	Water	¹A₁	C_2v
243	H₂O^-	water anion	²A₁	C_2v
244	H₂O^-	water anion	²A^'	C_s
245	H₂O⁺	water cation	²B₁	C_2v
246	HDO	Water-d1	¹A₁	C_2v
247	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
248	H₂S	Hydrogen sulfide	¹A₁	C_2v
249	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
250	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
251	H₂Se	Hydrogen selenide	¹A₁	C_2v
252	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
253	H₂Te	Hydrogen Telluride
254	H₃O⁺	hydronium cation	¹A₁	C_3v
255	H₃S⁺	Sulfonium cation	¹A₁	C_3v
256	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
257	F	Fluorine atom	²P	K_h
258	F^-	Fluorine atom anion	¹S	K_h
259	F⁺	Fluorine atom cation	³S	K_h
260	F⁺	Fluorine atom cation	¹D	K_h
261	Cl	Chlorine atom	²P	K_h
262	Cl^-	Chlorine atom anion	¹S	K_h
263	Cl⁺	Chlorine atom cation	³P	K_h
264	Cl⁺	Chlorine atom cation	¹D	K_h
265	Br	Bromine atom	²P	K_h
266	Br^-	Bromine atom anion	¹S	K_h
267	Br⁺	Bromine atom cation	³P	K_h
268	I^-	Iodine atom anion	¹S	K_h
269	I⁺	Iodine atom cation	³P	K_h
270	DF	Hydrofluoric acid-d	¹Σ	C_∞v
271	HF	Hydrogen fluoride	¹Σ	C_∞v
272	HF^-	hydrogen fluoride anion	²Σ	C_∞v
273	HF⁺	hydrogen fluoride cation	²Π	C_∞v
274	DCl	Hydrochloric acid-d	¹Σ	C_∞v
275	HCl	Hydrogen chloride	¹Σ	C_∞v
276	HCl^-	hydrogen chloride anion	²Σ	C_∞v
277	HCl⁺	hydrogen chloride cation	²Π	C_∞v
278	HBr	hydrogen bromide	¹Σ	C_∞v
279	HBr^-	hydrogen bromide anion	²Σ	C_∞v
280	HBr⁺	hydrogen bromide cation	²Π	C_∞v
281	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
282	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
283	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
284	Ne	Neon atom	¹S	K_h
285	Ne⁺	Neon atom cation	²P	K_h
286	Ar	Argon atom	¹S	K_h
287	Ar⁺	Argon atom cation	²P	K_h
288	Kr	Krypton atom	¹S	K_h
289	Kr⁺	Krypton cation	²P	K_h
290	Xe	Xenon atom	¹S	K_h
291	HeLi⁺	Helium Lithium cation
292	NeH	neon hydrogen	²Σ	C_∞v
293	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
294	ArH⁺	Argon hydride cation	¹Σ	C_∞v
295	KrH⁺	Protonated Krypton	¹Σ	C_∞v
296	XeH⁺	Xenon, protonated	¹Σ	C_∞v
297	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
298	Li₂	Lithium diatomic	¹Σ_g	D_∞v
299	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
300	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
301	NaLi	lithium sodium	¹Σ	C_∞v
302	NaLi^-	lithium sodium anion	²Σ	C_∞v
303	NaLi⁺	lithium sodium cation	²Σ	C_∞v
304	LiK	Lithium Potassium	¹Σ	C_∞v
305	Na₂	Sodium diatomic	¹Σ_g	D_∞h
306	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
307	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
308	NaK	Sodium Potassium	¹Σ	C_∞v
309	NaK⁺	Sodium Potassium diatomic cation		1
310	K₂	Potassium diatomic	¹Σ_g	D_∞h
311	LiBe	Lithium Beryllium	²Σ	C_∞v
312	LiMg	Lithium magnesium	²Σ	C_∞v
313	NaBe	Sodium Beryllium	²Σ	C_∞v
314	NaMg	Sodium Magnesium	²Σ	C_∞v
315	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
316	Be₂	Beryllium diatomic	³Π_g	D_∞h
317	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
318	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
319	BeMg	Beryllium Magnesium	¹Σ	C_∞v
320	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
321	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
322	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
323	LiB	Lithium boride	³Π	C_∞v
324	LiAl	Lithium Aluminum
325	NaAl	Sodium aluminum	¹Σ	C_∞v
326	BeB	Beryllium monoboride	²Π	C_∞v
327	B₂	Boron diatomic	³Σ_g	D_∞h
328	B₂	Boron diatomic	¹Σ_g	D_∞h
329	B₂	Boron diatomic	⁵Σ_u	D_∞h
330	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
331	B₂⁺	Boron diatomic cation	²Π	D_∞h
332	BAl	Boron Aluminum	³Σ	C_∞v
333	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
334	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
335	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
336	BGa	Boron Gallium	³Σ	C_∞v
337	AlGa	Aluminum Gallium	³Σ	C_∞v
338	AlGa	Aluminum Gallium	¹Σ	C_∞v
339	Ga₂	Gallium diatomic	³P_iu
340	HBBH	Diborane(2)	³Σ_G	D_∞h
341	LiBH₄	Lithium borohydride	¹A₁	C_3v
342	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
343	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
344	B₂H₆	Diborane	¹A_g	D_2h
345	B₂H₆⁺	Diborane cation
346	Al₂H₆	dialane	¹A_G	D_2h
347	Ga₂H₆	digallane	¹A_G	D_2h
348	LiC	Lithium Carbide	⁴Σ	C_∞v
349	BeC	Beryllium Carbide	³Σ^-	C_∞v
350	BeC	Beryllium Carbide
351	CaC	Calcium monocarbide
352	BC	boron monocarbide	⁴Σ^-	C_∞v
353	BC	boron monocarbide	²Π	C_∞v
354	BC^-	boron monocarbide anion	³Π_u	C_∞v
355	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
356	BC⁺	boron monocarbide cation	³Σ	C_∞v
357	BC⁺	boron monocarbide cation	¹Σ	C_∞v
358	AlC	Aluminum carbide	⁴Σ	C_∞v
359	BSi	Boron silicide	⁴Σ	C_∞v
360	BSi	Boron silicide	²Σ	C_∞v
361	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
362	C₂	Carbon diatomic	³Π_u	D_∞h
363	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
364	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
365	C₂⁺	carbon diatomic cation	²Π	D_∞h
366	SiC	silicon monocarbide	³Σ	C_∞v
367	SiC	silicon monocarbide	¹Σ	C_∞v
368	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
369	SiC⁺	silicon monocarbide cation	²Π	C_∞v
370	Si₂	Silicon diatomic	³Σ_g	D_∞h
371	Si₂	Silicon diatomic	¹Σ_g	D_∞h
372	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
373	Si₂⁺	silcon diatomic cation	²Π	D_∞h
374	GeC	Germanium monocarbide	¹Σ	C_∞v
375	GeC	Germanium monocarbide
376	SiGe	Silicon Germanium
377	Ge₂	Germanium diatomic	³Σ_g	D_∞h
378	C₂H	Ethynyl radical	²Σ	C_∞v
379	C₂H^-	Ethynyl anion	¹Σ	C_∞v
380	C₂H⁺	Ethynyl cation	³Π	C_∞v
381	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
382	ZnCH₂	Zinc methylene	³B₁	C_2v
383	ZnCH₂	Zinc methylene	¹A₁	C_2v
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	CH₂BH	methyleneborane	¹A₁	C_2v
398	C₂H₃	vinyl	²A^'	C_s
399	C₂H₃^-	vinyl anion	¹A^'	C_s
400	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
401	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
402	C₂H₄	Ethylene	¹A_g	D_2h
403	C₂H₄^-	Ethylene anion	²B_2g	D_2h
404	C₂H₄^-	Ethylene anion	²A_g	C_2h
405	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
406	C₂H₄⁺	Ethylene cation	²B₃	D₂
407	CH₃CH	methylmethylene	³A^"	C_s
408	CH₂SiH₂	silaethylene	¹A₁	C_2v
409	Si₂H₄	Disilene
410	Si₂H₄	Disilene
411	Si₂H₄	Disilene
412	CH₃BH₂	methylborane	¹A^'	C_s
413	C₂H₅	Ethyl radical	²A^'	C_s
414	C₂H₅^-	Ethyl anion	¹A^'	C_s
415	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
416	C₂H₅⁺	Ethyl cation	¹A^'	C_s
417	C₂H₆	Ethane	¹A_1g	D_3d
418	C₂H₆	Ethane	¹A₁^'	D_3h
419	C₂H₆⁺	ethane cation	²B_g	C_2h
420	C₂H₆⁺	ethane cation	²A_g	C_i
421	CH₃SiH₃	methyl silane	¹A₁	C₃
422	Si₂H₆	disilane	¹E_u	D_3d
423	GeH₃CH₃	methyl germane	¹A₁	C_3v
424	C₂H₇⁺	Ethane, protonated	¹A	C₂
425	LiN	Lithium Nitride	³Σ	C_∞v
426	LiN	Lithium Nitride	¹Σ	C_∞v
427	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
428	LiP	Lithium monophosphide
429	LiP	Lithium monophosphide
430	BeN	Beryllium mononitride	⁴Σ	C_∞v
431	BeN	Beryllium mononitride	²Π	C_∞v
432	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
433	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
434	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
435	MgN	Magnesium Nitride
436	MgN	Magnesium Nitride
437	BN^-	boron nitride anion	²Σ	C_∞v
438	AlN^-	aluminum mononitride anion	²Σ	C_∞v
439	AlN⁺	aluminum mononitride cation	²Π	C_∞v
440	BP	Boron monophosphide	³Π	C_∞v
441	BP	Boron monophosphide	¹Σ	C_∞v
442	AlP	Aluminum monophosphide	³Σ	C_∞v
443	AlP	Aluminum monophosphide	³Π	C_∞v
444	AlP	Aluminum monophosphide	¹Σ	C_∞v
445	GaN	Gallium mononitride	³Π	C_∞v
446	GaN	Gallium mononitride	¹Σ	C_∞v
447	GaP	Gallium monophosphide	³Σ	C_∞v
448	GaP	Gallium monophosphide	¹Σ	C_∞v
449	GaAs	Gallium arsenide	³Π
450	GaAs	Gallium arsenide	¹Σ
451	BN	boron nitride	³Π	C_∞v
452	BN	boron nitride	¹Σ	C_∞v
453	BN⁺	boron nitride cation	²Π	C_∞v
454	AlN	Aluminum nitride	³Π_i	C_∞v
455	AlN	Aluminum nitride	¹Σ	C_∞v
456	CN	Cyano radical	²Σ	C_∞v
457	CN^-	cyanide anion	¹Σ	C_∞v
458	CN⁺	Cyano cation	¹Σ	C_∞v
459	CP	Carbon monophosphide	²Σ	C_∞v
460	CP^-	carbon monophosphide anion	¹Σ	C_∞v
461	CP⁺	carbon monophosphide cation	³Σ	C_∞v
462	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
463	SiN^-	silicon mononitride anion	¹Σ	C_∞v
464	SiN⁺	silicon mononitride cation	³Π	C_∞v
465	SiP	Silicon monophosphide	²Π	C_∞v
466	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
467	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
468	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
469	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
470	N₂	Nitrogen diatomic
471	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
472	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
473	PN	Phosphorus mononitride	¹Σ	C_∞v
474	PN^-	phosphorus nitride anion	²Π	C_∞v
475	PN⁺	phosphorus nitride cation	²Π	C_∞v
476	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
477	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
478	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
479	AsN	Arsenic mononitride	¹Σ	C_∞v
480	AsP	Arsenic monophosphide	¹Σ	C_∞v
481	As₂	Arsenic diatomic	¹Σ_g	D_∞h
482	HNB	hydrogen nitrogen boron	²Σ	C_∞v
483	HNC	hydrogen isocyanide	¹Σ	C_∞v
484	HCN	Hydrogen cyanide	¹Σ	C_∞v
485	HCN^-	Hydrogen cyanide anion	²A^'	C_s
486	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
487	HNC⁺	hydrogen isocyanide cation
488	HCP⁺	Phosphaethyne cation
489	NNH	Dinitrogen monohydride	²A^'	C_s
490	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
491	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
492	LiNH₂	lithium amide
493	HBNH	Boranimine	¹Σ	C_∞v
494	CNH₂	Aminomethylidyne radical	²B₂	C_2v
495	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
496	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
497	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
498	HCNH	methyleneazane	²A^'	CS cis
499	HCNH	methyleneazane	²A^'	CS trans
500	HCNH⁺	N-protonated HCN	¹Σ	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

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 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

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹A₁

C_2v

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

100

ScH₃

Scandium trihydride

¹A₁^'

D_3h

101

ScH₃

Scandium trihydride

¹A₁

C_3v

102

GaH₃

Gallium trihydride

¹A₁^'

D_3h

103

BH₄

borohydride

²B₂

C_2v

104

BH₄^-

borohydride anion

¹A₁

T_d

105

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

106

Carbon atom

³P₀

K_h

107

Carbon atom

³P₁

K_h

108

C^-

Carbon atom anion

⁴S

K_h

109

C^-

Carbon atom anion

²D

K_h

110

C⁺

Carbon atom cation

²P

K_h

111

Silicon atom

³P

K_h

112

Silicon atom

¹S

K_h

113

Si^-

Silicon atom anion

⁴S

K_h

114

Si⁺

Silicon atom cation

²P

K_h

115

Titanium atom

³F

K_h

116

Germanium atom

³P

K_h

117

Ge^-

Germanium anion

⁴S

K_h

118

Ge⁺

Germanium cation

²P

K_h

119

Tin atom

120

Sn⁺

Tin cation

121

Methylidyne

²Π_1/2

C_∞v

122

Methylidyne

⁴Σ^-

C_∞v

123

CH^-

methylidyne anion

³Σ

C_∞v

124

CH⁺

Methylidyne cation

¹Σ

C_∞v

125

SiH

Silylidyne

²Π

C_∞v

126

SiH^-

silicon monohydride anion

³Σ

C_∞v

127

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

128

GeH

germylidene

²Π

C_∞v

129

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

130

CH₂

Methylene

³B₁

C_2v

131

CH₂

Methylene

³Σ_G

D_∞h

132

CH₂

Methylene

¹A₁

C_2v

133

CH₂^-

methylene anion

²B₁

C_2v

134

CH₂⁺

methylene cation

²A₁

C_2v

135

CH₂⁺

methylene cation

²Π

D_∞h

136

SiH₂

silicon dihydride

¹A₁

C_2v

137

SiH₂

silicon dihydride

³B₁

C_2v

138

SiH₂^-

silicon dihydride anion

²B₁

C_2v

139

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

140

GeH₂

germylene

¹A₁

C_2v

141

GeH₂^-

germylene anion

²B₁

C_2v

142

CH₃

Methyl radical

²A₁

D_3h

143

CH₃^-

methyl anion

¹A₁

C_3v

144

CH₃⁺

methyl cation

¹A₁^'

D_3h

145

SiH₃

Silyl radical

²A₁

C_3v

146

SiH₃^-

Silyl anion

¹A₁

C_3v

147

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

148

GeH₃

Germyl radical

²A₁

C_3v

149

GeH₃⁺

germyl cation

¹A₁^'

D_3h

150

CD₄

methane-d4

¹A₁

T_d

151

CH₂D₂

methane-d2

¹A₁

C_2v

152

CH₃D

methane-d

¹A₁

C_3v

153

CH₄

Methane

¹A₁

T_d

154

CH₄^-

Methane anion

²A₁

T_d

155

CH₄^-

Methane anion

²A₁

C_3v

156

CH₄⁺

Methane cation

²B₁

C_2v

157

CH₄⁺

Methane cation

²T₂

T_d

158

CH₄⁺

Methane cation

²B₂

D_2d

159

CHD₃

methane-d3

¹A₁

C_3v

160

SiH₂D₂

silane-d2

161

SiH₄

Silane

¹A₁

T_d

162

GeH₄

Germane

¹A₁

T_d

163

SnH₄

Stannane

164

SiH₅⁺

Silane, protonated

165

Nitrogen atom

⁴S

K_h

166

N^-

Nitrogen atom anion

³S

K_h

167

N⁺

Nitrogen atom cation

³P

K_h

168

Phosphorus atom

⁴S

K_h

169

P^-

Phosphorus atom anion

³P

K_h

170

P⁺

Phosphorus atom cation

³P

K_h

171

Vanadium atom

⁴F

K_h

172

V⁺

Vanadium atom cation

⁵D

K_h

173

Arsenic atomic

⁴S

K_h

174

As^-

Arsenic anion

³P

K_h

175

As⁺

Arsenic cation

³P

K_h

176

Antimony atom

177

Imidogen

³Σ^-

C_∞v

178

Imidogen

¹Σ⁺

C_∞v

179

NH^-

Imidogen anion

²Π

C_∞v

180

NH⁺

imidogen cation

²Π

C_∞v

181

phosphorus monohydride

³Σ^-

C_∞v

182

phosphorus monohydride

¹Δ

C_∞v

183

PH^-

phosphorus monohydride anion

²Π

C_∞v

184

PH⁺

phosphorus monohydride cation

²Π

C_∞v

185

AsH

Arsenic monohydride

³Σ

C_∞v

186

AsH

Arsenic monohydride

¹Σ

C_∞v

187

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

188

SbH

Antimony monohydride

189

ND₂

Amidogen-d2

²B₁

C_2v

190

NH₂

Amino radical

²B₁

C_2v

191

NH₂^-

amino anion

¹A₁

C_2v

192

NH₂⁺

Amino cation

³B₁

C_2v

193

NH₂⁺

Amino cation

¹A₁

C_2v

194

PH₂

Phosphino radical

²B₁

C_2v

195

PH₂^-

Phosphino anion

¹A₁

C_2v

196

PH₂⁺

Phosphino cation

¹A₁

C_2v

197

AsH₂

Arsenic dihydride

²A₁

C_2v

198

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

199

ND₃

Ammonia-d3

¹A₁

C_3v

200

NH₃

Ammonia

¹A₁

C_3v

201

NH₃^-

Ammonia anion

²A₁

C_3v

202

NH₃⁺

ammonia cation

²A₂^"

D_3h

203

PH₃

Phosphine

¹A₁

C_3v

204

PH₃⁺

Phosphine cation

²A₁

C_3v

205

AsH₃

Arsine

¹A₁

C_3v

206

AsH₃⁺

Arsine cation

²A₁

C_3v

207

SbH₃

Stibine

208

AsH₄⁺

Arsonium

209

NH₄

Ammonium radical

210

NH₄⁺

ammonium cation

¹A₁

T_d

211

PH₄

Phosphoranyl radical

212

PH₄⁺

phosphonium cation

213

Oxygen atom

³S

K_h

214

O^-

Oxygen atom anion

²P

K_h

215

O⁺

Oxygen atom cation

⁴S

K_h

216

Sulfur atom

³P

K_h

217

Sulfur atom

218

S^-

Sulfur atom anion

²P

K_h

219

S⁺

Sulfur atom cation

⁴S

K_h

220

Selenium atom

³P

K_h

221

Se^-

Selenium atom anion

²P

K_h

222

Se⁺

Selenium atom cation

⁴S

K_h

223

Tellurium atom

224

Te⁺

Tellurium atom cation

225

Hydroxyl-d

²Π

C_∞v

226

Hydroxyl radical

²Π

C_∞v

227

OH^-

hydroxide anion

¹Σ

C_∞v

228

OH⁺

hydoxyl cation

³Σ

C_∞v

229

OH⁺

hydoxyl cation

¹Σ

C_∞v

230

Mercapto-d

²Π

C_∞v

231

Mercapto radical

²Π

C_∞v

232

HS^-

mercapto anion

¹Σ

C_∞v

233

HS⁺

sulfur monohydride cation

³Σ

C_∞v

234

CrH

Chromium hydride

⁶Σ

C_∞v

235

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

236

HSe

Selenium monohydride

²Π

C_∞v

237

HSe^-

selenium monohydride anion

¹Σ

C_∞v

238

HSe⁺

selenium monohydride cation

³Σ

C_∞v

239

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

240

TeH

Telluryl radical

241

D₂O

Deuterium oxide

¹A₁

C_2v

242

H₂O

Water

¹A₁

C_2v

243

H₂O^-

water anion

²A₁

C_2v

244

H₂O^-

water anion

²A^'

C_s

245

H₂O⁺

water cation

²B₁

C_2v

246

HDO

Water-d1

¹A₁

C_2v

247

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

248

H₂S

Hydrogen sulfide

¹A₁

C_2v

249

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

250

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

251

H₂Se

Hydrogen selenide

¹A₁

C_2v

252

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

253

H₂Te

Hydrogen Telluride

254

H₃O⁺

hydronium cation

¹A₁

C_3v

255

H₃S⁺

Sulfonium cation

¹A₁

C_3v

256

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

257

Fluorine atom

²P

K_h

258

F^-

Fluorine atom anion

¹S

K_h

259

F⁺

Fluorine atom cation

³S

K_h

260

F⁺

Fluorine atom cation

¹D

K_h

261

Chlorine atom

²P

K_h

262

Cl^-

Chlorine atom anion

¹S

K_h

263

Cl⁺

Chlorine atom cation

³P

K_h

264

Cl⁺

Chlorine atom cation

¹D

K_h

265

Bromine atom

²P

K_h

266

Br^-

Bromine atom anion

¹S

K_h

267

Br⁺

Bromine atom cation

³P

K_h

268

I^-

Iodine atom anion

¹S

K_h

269

I⁺

Iodine atom cation

³P

K_h

270

Hydrofluoric acid-d

¹Σ

C_∞v

271

Hydrogen fluoride

¹Σ

C_∞v

272

HF^-

hydrogen fluoride anion

²Σ

C_∞v

273

HF⁺

hydrogen fluoride cation

²Π

C_∞v

274

DCl

Hydrochloric acid-d

¹Σ

C_∞v

275

HCl

Hydrogen chloride

¹Σ

C_∞v

276

HCl^-

hydrogen chloride anion

²Σ

C_∞v

277

HCl⁺

hydrogen chloride cation

²Π

C_∞v

278

HBr

hydrogen bromide

¹Σ

C_∞v

279

HBr^-

hydrogen bromide anion

²Σ

C_∞v

280

HBr⁺

hydrogen bromide cation

²Π

C_∞v

281

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

282

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

283

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

284

Neon atom

¹S

K_h

285

Ne⁺

Neon atom cation

²P

K_h

286

Argon atom

¹S

K_h

287

Ar⁺

Argon atom cation

²P

K_h

288

Krypton atom

¹S

K_h

289

Kr⁺

Krypton cation

²P

K_h

290

Xenon atom

¹S

K_h

291

HeLi⁺

Helium Lithium cation

292

NeH

neon hydrogen

²Σ

C_∞v

293

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

294

ArH⁺

Argon hydride cation

¹Σ

C_∞v

295

KrH⁺

Protonated Krypton

¹Σ

C_∞v

296

XeH⁺

Xenon, protonated

¹Σ

C_∞v

297

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

298

Li₂

Lithium diatomic

¹Σ_g

D_∞v

299

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

300

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

301

NaLi

lithium sodium

¹Σ

C_∞v

302

NaLi^-

lithium sodium anion

²Σ

C_∞v

303

NaLi⁺

lithium sodium cation

²Σ

C_∞v

304

LiK

Lithium Potassium

¹Σ

C_∞v

305

Na₂

Sodium diatomic

¹Σ_g

D_∞h

306

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

307

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

308

NaK

Sodium Potassium

¹Σ

C_∞v

309

NaK⁺

Sodium Potassium diatomic cation

310

K₂

Potassium diatomic

¹Σ_g

D_∞h

311

LiBe

Lithium Beryllium

²Σ

C_∞v

312

LiMg

Lithium magnesium

²Σ

C_∞v

313

NaBe

Sodium Beryllium

²Σ

C_∞v

314

NaMg

Sodium Magnesium

²Σ

C_∞v

315

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

316

Be₂

Beryllium diatomic

³Π_g

D_∞h

317

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

318

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

319

BeMg

Beryllium Magnesium

¹Σ

C_∞v

320

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

321

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

322

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

323

LiB

Lithium boride

³Π

C_∞v

324

LiAl

Lithium Aluminum

325

NaAl

Sodium aluminum

¹Σ

C_∞v

326

BeB

Beryllium monoboride

²Π

C_∞v

327

B₂

Boron diatomic

³Σ_g

D_∞h

328

B₂

Boron diatomic

¹Σ_g

D_∞h

329

B₂

Boron diatomic

⁵Σ_u

D_∞h

330

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

331

B₂⁺

Boron diatomic cation

²Π

D_∞h

332

BAl

Boron Aluminum

³Σ

C_∞v

333

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

334

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

335

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

336

BGa

Boron Gallium

³Σ

C_∞v

337

AlGa

Aluminum Gallium

³Σ

C_∞v

338

AlGa

Aluminum Gallium

¹Σ

C_∞v

339

Ga₂

Gallium diatomic

³P_iu

340

HBBH

Diborane(2)

³Σ_G

D_∞h

341

LiBH₄

Lithium borohydride

¹A₁

C_3v

342

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

343

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

344

B₂H₆

Diborane

¹A_g

D_2h

345

B₂H₆⁺

Diborane cation

346

Al₂H₆

dialane

¹A_G

D_2h

347

Ga₂H₆

digallane

¹A_G

D_2h

348

LiC

Lithium Carbide

⁴Σ

C_∞v

349

BeC

Beryllium Carbide

³Σ^-

C_∞v

350

BeC

Beryllium Carbide

351

CaC

Calcium monocarbide

352

boron monocarbide

⁴Σ^-

C_∞v

353

boron monocarbide

²Π

C_∞v

354

BC^-

boron monocarbide anion

³Π_u

C_∞v

355

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

356

BC⁺

boron monocarbide cation

³Σ

C_∞v

357

BC⁺

boron monocarbide cation

¹Σ

C_∞v

358

AlC

Aluminum carbide

⁴Σ

C_∞v

359

BSi

Boron silicide

⁴Σ

C_∞v

360

BSi

Boron silicide

²Σ

C_∞v

361

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

362

C₂

Carbon diatomic

³Π_u

D_∞h

363

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

364

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

365

C₂⁺

carbon diatomic cation

²Π

D_∞h

366

SiC

silicon monocarbide

³Σ

C_∞v

367

SiC

silicon monocarbide

¹Σ

C_∞v

368

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

369

SiC⁺

silicon monocarbide cation

²Π

C_∞v

370

Si₂

Silicon diatomic

³Σ_g

D_∞h

371

Si₂

Silicon diatomic

¹Σ_g

D_∞h

372

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

373

Si₂⁺

silcon diatomic cation

²Π

D_∞h

374

GeC

Germanium monocarbide

¹Σ

C_∞v

375

GeC

Germanium monocarbide

376

SiGe

Silicon Germanium

377

Ge₂

Germanium diatomic

³Σ_g

D_∞h

378

C₂H

Ethynyl radical

²Σ

C_∞v

379

C₂H^-

Ethynyl anion

¹Σ

C_∞v

380

C₂H⁺

Ethynyl cation

³Π

C_∞v

381

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

382

ZnCH₂

Zinc methylene

³B₁

C_2v

383

ZnCH₂

Zinc methylene

¹A₁

C_2v

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

CH₂BH

methyleneborane

¹A₁

C_2v

398

C₂H₃

vinyl

²A^'

C_s

399

C₂H₃^-

vinyl anion

¹A^'

C_s

400

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

401

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

402

C₂H₄

Ethylene

¹A_g

D_2h

403

C₂H₄^-

Ethylene anion

²B_2g

D_2h

404

C₂H₄^-

Ethylene anion

²A_g

C_2h

405

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

406

C₂H₄⁺

Ethylene cation

²B₃

D₂

407

CH₃CH

methylmethylene

³A^"

C_s

408

CH₂SiH₂

silaethylene

¹A₁

C_2v

409

Si₂H₄

Disilene

410

Si₂H₄

Disilene

411

Si₂H₄

Disilene

412

CH₃BH₂

methylborane

¹A^'

C_s

413

C₂H₅

Ethyl radical

²A^'

C_s

414

C₂H₅^-

Ethyl anion

¹A^'

C_s

415

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

416

C₂H₅⁺

Ethyl cation

¹A^'

C_s

417

C₂H₆

Ethane

¹A_1g

D_3d

418

C₂H₆

Ethane

¹A₁^'

D_3h

419

C₂H₆⁺

ethane cation

²B_g

C_2h

420

C₂H₆⁺

ethane cation

²A_g

C_i

421

CH₃SiH₃

methyl silane

¹A₁

C₃

422

Si₂H₆

disilane

¹E_u

D_3d

423

GeH₃CH₃

methyl germane

¹A₁

C_3v

424

C₂H₇⁺

Ethane, protonated

¹A

C₂

425

LiN

Lithium Nitride

³Σ

C_∞v

426

LiN

Lithium Nitride

¹Σ

C_∞v

427

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

428

LiP

Lithium monophosphide

429

LiP

Lithium monophosphide

430

BeN

Beryllium mononitride

⁴Σ

C_∞v

431

BeN

Beryllium mononitride

²Π

C_∞v

432

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

433

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

434

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

435

MgN

Magnesium Nitride

436

MgN

Magnesium Nitride

437

BN^-

boron nitride anion

²Σ

C_∞v

438

AlN^-

aluminum mononitride anion

²Σ

C_∞v

439

AlN⁺

aluminum mononitride cation

²Π

C_∞v

440

Boron monophosphide

³Π

C_∞v

441

Boron monophosphide

¹Σ

C_∞v

442

AlP

Aluminum monophosphide

³Σ

C_∞v

443

AlP

Aluminum monophosphide

³Π

C_∞v

444

AlP

Aluminum monophosphide

¹Σ

C_∞v

445

GaN

Gallium mononitride

³Π

C_∞v

446

GaN

Gallium mononitride

¹Σ

C_∞v

447

GaP

Gallium monophosphide

³Σ

C_∞v

448

GaP

Gallium monophosphide

¹Σ

C_∞v

449

GaAs

Gallium arsenide

³Π

450

GaAs

Gallium arsenide

¹Σ

451

boron nitride

³Π

C_∞v

452

boron nitride

¹Σ

C_∞v

453

BN⁺

boron nitride cation

²Π

C_∞v

454

AlN

Aluminum nitride

³Π_i

C_∞v

455

AlN

Aluminum nitride

¹Σ

C_∞v

456

Cyano radical

²Σ

C_∞v

457

CN^-

cyanide anion

¹Σ

C_∞v

458

CN⁺

Cyano cation

¹Σ

C_∞v

459

Carbon monophosphide

²Σ

C_∞v

460

CP^-

carbon monophosphide anion

¹Σ

C_∞v

461

CP⁺

carbon monophosphide cation

³Σ

C_∞v

462

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

463

SiN^-

silicon mononitride anion

¹Σ

C_∞v

464

SiN⁺

silicon mononitride cation

³Π

C_∞v

465

SiP

Silicon monophosphide

²Π

C_∞v

466

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

467

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

468

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

469

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

470

N₂

Nitrogen diatomic

471

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

472

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

473

Phosphorus mononitride

¹Σ

C_∞v

474

PN^-

phosphorus nitride anion

²Π

C_∞v

475

PN⁺

phosphorus nitride cation

²Π

C_∞v

476

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

477

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

478

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

479

AsN

Arsenic mononitride

¹Σ

C_∞v

480

AsP

Arsenic monophosphide

¹Σ

C_∞v

481

As₂

Arsenic diatomic

¹Σ_g

D_∞h

482

HNB

hydrogen nitrogen boron

²Σ

C_∞v

483

HNC

hydrogen isocyanide

¹Σ

C_∞v

484

HCN

Hydrogen cyanide

¹Σ

C_∞v

485

HCN^-

Hydrogen cyanide anion

²A^'

C_s

486

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

487

HNC⁺

hydrogen isocyanide cation

488

HCP⁺

Phosphaethyne cation

489

NNH

Dinitrogen monohydride

²A^'

C_s

490

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

491

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

492

LiNH₂

lithium amide

493

HBNH

Boranimine

¹Σ

C_∞v

494

CNH₂

Aminomethylidyne radical

²B₂

C_2v

495

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

496

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

497

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

498

HCNH

methyleneazane

²A^'

CS cis

499

HCNH

methyleneazane

²A^'

CS trans

500

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

501

H₂NN

Isodiazene

502

N₂H₂

(E)-diazene

¹A_g

C_2h

503

N₂H₂

(Z)-Diazene

¹A₁

C_2v

504

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

505

CH₂NH

Methanimine

¹A^'

C_s

506

CH₂NH⁺

Methanimine cation

507

CHNH₂

aminomethylene

508

CHNH₂⁺

Aminocarbene cation

509

CH₂PH

Phosphaethene

¹A^'

C_s

510

BH₂NH₂

Boranamine

511

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

512

N₂H₄

Hydrazine

¹A

C₂

513

N₂H₄⁺

hydrazine cation

²A_G

C_2h

514

P₂H₄

Diphosphine

¹A

C₂

515

CH₃NH₂

methyl amine

¹A^'

C_s

516

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

517

CH₃PH₂

Methyl phosphine

¹A^'

C_s

518

SiH₃NH₂

Silane, amino

519

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

520

BH₃PH₃

borane phosphine

521

BH₃NH₃

borane ammonia

¹A₁

C_3v

522

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

523

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

524

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

525

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

526

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

527

N₂H₇⁺

ammonia ammonium dimer

528

LiO

lithium oxide

²Σ

C_∞v

529

LiO^-

lithium oxide anion

³Σ

C_∞v

530

LiO⁺

lithium oxide cation

³Σ

C_∞v

531

LiO⁺

lithium oxide cation

¹Σ

C_∞v

532

LiS

Lithium monosulfide

²Π

C_∞v

533

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

534

NaO

sodium monoxide

²Σ

C_∞v

535

NaO^-

sodium oxide anion

¹Σ

C_∞v

536

Potassium monoxide

²Σ

C_∞v

537

KO⁺

Potassium monoxide cation

³Σ

C_∞v

538

NaS

Sodium sulfide

²Π

C_∞v

539

LiSe

Lithium monoselenide

540

BeO

beryllium oxide

¹Σ

C_∞v

541

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

542

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

543

MgO

magnesium oxide

¹Σ⁺

C_∞v

544

MgO^-

magnesium oxide anion

²Σ

C_∞v

545

MgO⁺

magnesium oxide cation

²Π

C_∞v

546

CaO

Calcium monoxide

¹Σ

C_∞v

547

MgS^-

magnesium sulfide anion

²Σ

C_∞v

548

MgS⁺

magnesium sulfide cation

²Π

C_∞v

549

CaS

Calcium sulfide

¹Σ

C_∞v

550

ZnO

zinc monoxide

¹Σ

C_∞v

551

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

552

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

553

boron monoxide

²Σ

C_∞v

554

BO^-

boron monoxide anion

¹Σ

C_∞v

555

AlO

Aluminum monoxide

²Σ

C_∞v

556

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

557

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

558

boron sulfide

²Σ

C_∞v

559

BS^-

boron monosulfide anion

¹Σ

C_∞v

560

BS⁺

boron monosulfide cation

¹Σ

C_∞v

561

AlS

Aluminum sulfide

²Σ

C_∞v

562

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

563

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

564

ScO

Scandium monoxide

²Σ

C_∞v

565

GaO

Gallium monoxide

²Σ

C_∞v

566

GaS

Gallium monosulfide

567

BO⁺

boron monoxide cation

¹Σ

C_∞v

568

Carbon monoxide

¹Σ

C_∞v

569

Carbon monoxide

³Π

C_∞v

570

CO^-

carbon monoxide anion

²Π

C_∞v

571

CO⁺

carbon monoxide cation

²Σ

C_∞v

572

CS^-

carbon monosulfide anion

²Π

C_∞v

573

CS⁺

carbon monosulfide cation

²Σ

C_∞v

574

SiO

Silicon monoxide

¹Σ

C_∞v

575

SiO^-

silicon monoxide anion

²Π

C_∞v

576

SiO⁺

silicon monoxide cation

²Σ

C_∞v

577

SiS

silicon monosulfide

¹Σ

C_∞v

578

SiS^-

silicon monosulfide anion

²Π

C_∞v

579

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

580

TiO

Titanium monoxide

³Δ

C_∞v

581

CSe

Carbon monoselenide

¹Σ

C_∞v

582

CSe^-

Carbon monoselenide anion

²Π

C_∞v

583

GeO

Germanium monoxide

¹Σ

C_∞v

584

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

585

GeS

Germanium monosulfide

¹Σ

C_∞v

586

SiSe

Silicon Monoselenide

587

SiSe⁺

Silicon Monoselenide cation

588

GeSe

Germanium monoselenide

589

Nitric oxide

²Π

C_∞v

590

NO^-

nitric oxide anion

³Σ

C_∞v

591

NO^-

nitric oxide anion

¹Δ

C_∞v

592

NO⁺

nitric oxide cation

¹Σ

C_∞v

593

Mononitrogen monosulfide

²Π

C_∞v

594

NS^-

nitrogen sulfide anion

³Σ

C_∞v

595

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

596

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

597

Phosphorus monoxide

²Π

C_∞v

598

PO^-

phosphorus monoxide anion

³Σ

C_∞v

599

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

600

phosphorus sulfide

²Σ

C_∞v

601

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

602

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

603

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

604

Vanadium monoxide

⁴Σ^-

605

AsO

Arsenic monoxide

²Π

C_∞v

606

NSe

Nitrogen monoselenide

²Π

C_∞v

607

AsS

Arsenic monosulfide

²Π

C_∞v

608

PSe

Phosphorus monoselenide

²Π

C_∞v

609

AsSe

Arsenic monoselenide

²Π

C_∞v

610

O₂

Oxygen diatomic

³Σ_g

D_∞h

611

O₂

Oxygen diatomic

¹Δ_g

D_∞h

612

O₂^-

oxygen diatomic anion

²Π

D_∞h

613

O₂^--

dioxygen dianion

614

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

615

Sulfur monoxide

³Σ

C_∞v

616

Sulfur monoxide

¹Σ

C_∞v

617

SO^-

sulfur monoxide anion

²Π

C_∞v

618

SO⁺

sulfur monoxide cation

²Π

C_∞v

619

S₂

Sulfur diatomic

³Σ_g

D_∞h

620

S₂

Sulfur diatomic

¹Σ

D_∞h

621

S₂^-

sulfur diatomic anion

²Π

D_∞h

622

S₂⁺

sulfur diatomic cation

²Π

D_∞h

623

SeO

Selenium monoxide

³Σ

C_∞v

624

SeO

Selenium monoxide

¹?

C_∞v

625

SeO^-

selenium monoxide anion

²Π

C_∞v

626

SeO⁺

selenium monoxide cation

²Π

C_∞v

627

SeS

Selenium monosulfide

³Σ

C_∞v

628

SeS^-

selenium monosulfide anion

²Π

C_∞v

629

SeS⁺

selenium monosulfide cation

²Π

C_∞v

630

TeO

Tellurium monoxide

631

Se₂

Selenium diatomic

³Σ_g

D_∞h

632

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

633

Se₂^-

selenium diatomic anion

²Π

D_∞h

634

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

635

Te₂

Tellurium diatomic

636

LiOH

lithium hydroxide

¹Σ

C_∞v

637

NaOH

sodium hydroxide

¹Σ

C_∞v

638

KOH

Potassium hydroxide

¹Σ

C_∞v

639

BeOH

beryllium monohydroxide

²A^'

C_s

640

BeOH

beryllium monohydroxide

²Σ

C_∞v

641

MgOH

magnesium hydroxide

²A^'

C_s

642

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

643

HBO

Boron hydride oxide

¹Σ

C_∞v

644

HBS

hydrogen boron sulfide

¹Σ

C_∞v

645

COH

Hydroxymethylidyne

646

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

647

HCO

Formyl radical

²A^'

C_s

648

HCO^-

formyl anion

¹A^'

C_s

649

HCO⁺

Formyl cation

¹Σ

C_∞v

650

HCS

Thioformyl radical

²A^'

C_s

651

HCS^-

Thioformyl anion

¹A^'

C_s

652

HCS⁺

Thioformyl cation

¹Σ

C_∞v

653

HNO

Nitrosyl hydride

¹A^'

C_s

654

HNO^-

Nitrosyl hydride anion

²A^"

C_s

655

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

656

NOH

Hydroxyimidogen

³A^"

C_s

657

NOH⁺

O-protonated nitric oxide

²A^'

C_s

658

HNS

Sulfur imide

¹A^'

C_s

659

HNS^-

Sulfur imide anion

²A

C_s

660

HO₂

Hydroperoxy radical

²A^"

C_s

661

HO₂^-

Hydroperoxy anion

¹A^'

C_s

662

HO₂⁺

Hydroperoxy cation

³A^"

C_s

663

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

664

HSO⁺

Sulfur Monoxide, S-protonated

665

SOH

Sulfur Hydroxide

666

SOH⁺

Sulfur Monoxide, protonated

667

HS₂

Thiosulfeno radical

²A^"

C_s

668

H₂CO

Formaldehyde

¹A₁

C_2v

669

H₂CO^-

formaldehyde anion

²A^'

C_s

670

H₂CO^-

formaldehyde anion

671

H₂CO⁺

formaldehyde cation

²B₂

C_2v

672

HOCH

hydroxycarbene

¹A^'

CS trans

673

HOCH

hydroxycarbene

¹A^'

CS cis

674

H₂CS

Thioformaldehyde

¹A₁

C_2v

675

H₂CS^-

thioformaldehyde anion

676

H₂CS^-

thioformaldehyde anion

677

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

678

H₂CSe

Selenoformaldehyde

679

H₂NO

nitroxide

²B₁

C_2v

680

H₂NO

nitroxide

²A^'

C_s

681

H₂O₂

Hydrogen peroxide

¹A

C₂

682

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

683

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

684

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

685

H₂OO

water oxide

686

HOSH

hydrogen thioperoxide

687

H₂S₂

Disulfane

¹A

C₂

688

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

689

H₂Se₂

hydrogen diselenide

690

CH₂OH

Hydroxymethyl radical

²A

C₁

691

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

692

CH₃O

Methoxy radical

²A^'

C₁

693

CH₃O^-

methoxy anion

¹A₁

C_3v

694

CH₃O⁺

Methoxy cation

³A₁

C_3v

695

CH₃S

thiomethoxy

²A^'

C_3v

696

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

697

NH₂OH

hydroxylamine

¹A^'

C_s

698

NH₂OH⁺

Hydroxylamine cation

699

NH₃O

Ammonia Oxide

¹A₁

C_3v

700

H₂POH

Phosphinous acid

¹A₁^'

CS trans

701

H₂POH

Phosphinous acid

¹A₁^'

CS cis

702

H₃PO

Phosphine oxide

¹A₁

C_3v

703

NH₂SH

Thiohydroxylamine

704

NH₂SH

Thiohydroxylamine

705

NH₃S

sulfidoazane

706

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

707

CH₃OH

Methyl alcohol

¹A^'

C_s

708

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

709

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

710

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

711

CH₃OH⁺

Methyl alcohol cation

²A

C₁

712

CH₃SH

Methanethiol

¹A^'

C_s

713

CH₃SH⁺

Methanethiol cation

²A^"

C_s

714

SiH₃OH

silanol

715

CH₃SeH

Methane selenol

¹A^'

C_s

716

NH₂OH₂⁺

protonated hydroxylamine

717

NH₃OH⁺

N-protonated hydroxylamine

718

H₂OH₂O

water dimer

¹A^'

C_s

719

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

720

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

721

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

722

LiF

lithium fluoride

¹Σ

C_∞v

723

LiCl

lithium chloride

¹Σ

C_∞v

724

LiCl^-

lithium chloride anion

²Σ

C_∞v

725

LiCl⁺

lithium chloride cation

²Π

C_∞v

726

NaF

sodium fluoride

¹Σ

C_∞v

727

NaF^-

sodium fluoride anion

²Σ

C_∞v

728

NaF⁺

sodium fluoride cation

²Σ

C_∞v

729

NaCl

Sodium Chloride

¹Σ

C_∞v

730

NaCl^-

sodium chloride anion

²Σ

C_∞v

731

NaCl⁺

sodium chloride cation

²Π

C_∞v

732

LiBr

Lithium Bromide

¹Σ

C_∞v

733

LiBr^-

lithium bromide anion

²Σ

C_∞v

734

LiBr⁺

lithium bromide cation

²Π

C_∞v

735

NaBr

Sodium Bromide

¹Σ

C_∞v

736

NaBr^-

sodium bromide anion

²Σ

C_∞v

737

NaBr⁺

sodium bromide cation

²Π

C_∞v

738

LiI

Lithium Iodide

739

NaI

Sodium Iodide

740

LiF^-

lithium fluoride anion

²Σ

C_∞v

741

LiF⁺

lithium fluoride cation

²Π

C_∞v

742

BeF

Beryllium monofluoride

²Σ

C_∞v

743

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

744

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

745

BeCl

beryllium monochloride

²Σ

C_∞v

746

MgF

Magnesium monofluoride

²Σ

C_∞v

747

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

748

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

749

CaF

Calcium monofluoride

²Σ

C_∞v

750

MgCl

magnesium monochloride

²Σ

C_∞v

751

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

752

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

753

CaCl

calcium monochloride

²Σ

C_∞v

754

TiCl

Titanium Monochloride

⁴Σ

C_∞v

755

ZnF

Zinc monofluoride

²Σ

C_∞v

756

ZnCl

Zinc monochloride

²Σ

C_∞v

757

CaBr

Calcium monobromide

758

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

759

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

760

Boron monofluoride

¹Σ

C_∞v

761

BF^-

Boron monofluoride anion

²Π

C_∞v

762

BF⁺

Boron monofluoride cation

²Σ

C_∞v

763

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

764

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

765

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

766

BCl^-

boron monochloride anion

²Π

C_∞v

767

BCl⁺

boron monochloride cation

²Σ

C_∞v

768

AlCl

Aluminum monochloride

¹Σ

C_∞v

769

AlCl^-

aluminum monochloride anion

²Π

C_∞v

770

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

771

ScF

Scandium monofluoride

¹Σ

C_∞v

772

BBr

Boron monobromide

¹Σ

C_∞v

773

GaF

Gallium monofluoride

¹Σ

C_∞v

774

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

775

AlBr

Aluminum monobromide

776

GaCl

Gallium monochloride

¹Σ_G

C_∞v

777

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

778

AlI

Aluminum monoiodide

779

GaBr

Gallium monobromide

780

Fluoromethylidyne

²Π

C_∞v

781

CF^-

carbon monofluoride anion

³Σ

C_∞v

782

CF^-

carbon monofluoride anion

¹Σ

C_∞v

783

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

784

CCl^-

carbon monochloride anion

³Σ

C_∞v

785

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

786

SiF

silicon monofluoride

²Π

C_∞v

787

SiF^-

silicon monofluoride anion

³Σ

C_∞v

788

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

789

SiCl

Clorosilylidyne

²Π

C_∞v

790

SiCl^-

silicon monochloride anion

³Σ

C_∞v

791

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

792

CBr

Carbon monobromide

²Π

C_∞v

793

GeF

Germanium monofluoride

²Π

C_∞v

794

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

795

GeCl

Germanium monochloride

²Π

C_∞v

796

GeCl⁺

Germanium monochloride cation

797

SiBr

Silicon monobromide

²Π

C_∞v

798

SiBr⁺

Silicon monobromide cation

799

nitrogen fluoride

³Σ

C_∞v

800

nitrogen fluoride

¹Σ

C_∞v

801

NF^-

nitrogen monofluorine anion

²Π

C_∞v

802

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

803

NCl

nitrogen monochloride

³Σ

C_∞v

804

NCl

nitrogen monochloride

¹Σ

C_∞v

805

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

806

phosphorus monofluoride

¹Δ

C_∞v

807

PF^-

phosphorus monofluoride anion

²Π

C_∞v

808

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

809

PCl

phosphorus chloride

¹Σ

C_∞v

810

PCl^-

phosphorus monochloride anion

²Π

C_∞v

811

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

812

AsF

Arsenic monofluoride

³Σ

C_∞v

813

AsF

Arsenic monofluoride

¹Δ

C_∞v

814

NBr

nitrogen monobromide

³Σ^-

C_∞v

815

AsCl

Arsenic monochloride

³Σ

C_∞v

816

PBr

Phosphorus monobromide

817

Oxygen monofluoride

²Π

C_∞v

818

FO^-

flourine oxide anion

¹Σ

C_∞v

819

FO⁺

fluorine monoxide cation

³Σ

C_∞v

820

ClO

Monochlorine monoxide

²Π

C_∞v

821

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

822

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

823

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

824

Monosulfur monofluoride

²Π

C_∞v

825

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

826

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

827

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

828

SCl

sulfur monochloride

²Π

C_∞v

829

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

830

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

831

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

832

BrO

Bromine monoxide

²Π

C_∞v

833

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

834

BrO⁺

Bromine monoxide cation

835

SeF

Selenium monofluoride

²Π

C_∞v

836

SBr

Sulfur monobromide radical

837

SBr⁺

Sulfur monobromide cation

838

SeCl

Selenium monochloride

²Π

C_∞v

839

Iodine monoxide

840

SeBr

Selenium monobromide

841

BrCl

Bromine monochloride

¹Σ

C_∞v

842

F₂

Fluorine diatomic

¹Σ_g

D_∞h

843

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

844

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

845

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

846

ClF⁺

clorine monofluoride cation

²Π

C_∞v

847

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

848

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

849

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

850

BrF

Bromine monofluoride

¹Σ

C_∞v

851

BrF^-

bromine fluoride anion

²Σ

C_∞v

852

BrCl^-

bromine chloride anion

²Σ

C_∞v

853

BrCl⁺

bromine chloride cation

²Π

C_∞v

854

Br₂

Bromine diatomic

¹Σ_g

D_∞h

855

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

856

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

857

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

858

HCF

Fluoromethylene

¹A^'

C_s

859

HCF

Fluoromethylene

³A^"

C_s

860

HCCl

Chloromethylene

¹A^'

C_s

861

HCCl

Chloromethylene

³A^"

C_s

862

HSiF

fluorosilylene

863

HSiCl

Chlorosilylene

864

HSiBr

monobromosilylene

865

CHBr

bromomethylene

¹A^'

C_s

866

CHBr

bromomethylene

³A^"

C_s

867

HOF

Hypofluorous acid

¹A^'

C_s

868

DOCl

Hypochlorous acid-d

¹A^'

C_s

869

HOCl

hypochlorous acid

¹A^'

C_s

870

HOCl⁺

hypochlorous acid cation

871

HOBr

Hypobromous acid

¹A^'

C_s

872

HOBr⁺

Hypobromous acid cation

²A^"

C_s

873

HOI

Hypoiodous acid

874

F₂H⁺

Fluorine, protonated

¹A^'

C_s

875

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

876

ClFH⁺

Chlorine fluoride, F-protonated

877

FClH⁺

Chlorine fluoride, Cl-protonated

878

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

879

CH₂Br

bromomethyl radical

²A^'

C_s

880

CH₂Br

bromomethyl radical

881

CH₂F

fluoromethyl radical

²A

C_s

882

CH₂F⁺

fluoromethyl cation

883

CH₂Cl⁺

chloromethyl cation

884

CH₂Cl

chloromethyl radical

²A^'

C_s

885

CH₂Cl

chloromethyl radical

²B₁

C_2v

886

NH₂F

monofluoroamine

¹A^'

C_s

887

NH₂Cl

chloramine

¹A^'

C_s

888

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

889

CH₃F⁺

methyl fluoride cation

890

CD₃F

methylfluoride-d3

¹A₁

C_3v

891

CH₃F

Methyl fluoride

¹A₁

C_3v

892

CD₃Cl

methyl chloride d3

¹A₁

C_3v

893

CH₃Cl

Methyl chloride

¹A₁

C_3v

894

CH₃Cl⁺

Methyl chloride cation

895

SiH₃F

monofluorosilane

¹A₁

C_3v

896

SiH₃Cl

chlorosilane

¹A₁

C₁

897

CH₃Br

methyl bromide

¹A₁

C_3v

898

GeH₃F

monofluorogermane

899

GeH₃Cl

monochlorogermane

900

SiH₃Br

bromosilane

¹A₁

C_3v

901

SiH₃I

Silyl Iodide

902

NH₃Cl⁺

protonated monochloroammonia

903

CH₃ClH⁺

methyl chloride, protonated

904

NH₄Cl

Ammonium chloride

905

LiNe⁺

Lithium Neon cation

906

Ne₂

Neon diatomic

¹Σ_g

D_∞h

907

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

908

Ar₂

Argon diatomic

¹S_g

D_∞h

909

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

910

Li₃

Lithium trimer

²B₂

C_2v

911

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

912

C₃

carbon trimer

¹Σ_g

D_∞h

913

C₃

carbon trimer

¹A₁

C_2v

914

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

915

SiC₂

Silicon dicarbide

916

C₃H₃

cyclopropenyl radical

²A^'

C_s

917

C₃H₃

Propargyl radical

²B₁

C_s

918

C₃H₃^-

Propargyl anion

¹A^'

C_s

919

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

920

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

921

C₃H₄

cyclopropene

¹A₁

C_2v

922

CH₂CCH₂

allene

¹A₁

D_2d

923

CH₃CCH

propyne

¹A^'

C_3v

924

C₃H₅

Allyl radical

²A₂

C_2v

925

C₃H₅⁺

Allyl cation

¹A₁

C_2v

926

CH₃CHCH

1-propenyl radical

²A^'

C_s

927

C₃H₆

Cyclopropane

¹A₁^'

D_3h

928

CH₂CHCH₃

Propene

¹A^'

C_s

929

C₃H₇

n-Propyl radical

²A^"

C₁

930

C₃H₇⁺

cyclopropane, protonated

931

CH₃CHCH₃

Isopropyl radical

²A

C₂

932

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

933

C₃H₈

Propane

¹A₁

C_2v

934

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

935

Si₃H₈

trisilane

936

LiCN

lithium cyanide

¹Σ

C*V LiCN

937

LiCN

lithium cyanide

¹A^'

C_s

938

LiCN

lithium cyanide

¹Σ

C*V LiNC

939

NaCN

Sodium Cyanide

¹Σ

C_∞v

940

NaCN

Sodium Cyanide

¹A

C_s

941

NaCN

Sodium Cyanide

¹Σ

C_∞v

942

KCN

Potassium cyanide

¹Σ

C_∞v

943

KCN

Potassium cyanide

¹Σ

C_∞v

944

KCN

Potassium cyanide

¹A^'

C_s

945

ZnCN

Zinc monocyanide

²Σ

C_∞v

946

ZnNC

Zinc isocyanide

²Σ

C_∞v

947

AlCN

Aluminum monocyanide

948

AlNC

Aluminum isocyanide

949

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

950

CNN

Diazocarbene

951

NCN

Cyanoimidogen

³Σ_g

D_∞h

952

NCN

Cyanoimidogen

¹Σ_g

D_∞h

953

N₃

azide radical

²Π_g

D_∞h

954

N₃^-

azide anion

¹Σ_G

D_∞h

955

N₃⁺

azide cation

³Σ_g

D_∞h

956

N₃⁺

azide cation

³Σ

C_∞v

957

HCCN

cyanomethylene

³A^"

C_s

958

HCCN

cyanomethylene

³Σ

C_∞v

959

HCCN

cyanomethylene

960

HN₃

hydrogen azide

¹A^'

C_s

961

HN₃⁺

Hydrazoic acid cation

962

HNCNH

diiminomethane

¹A

C₂

963

CH₂N₂

diazirine

¹A₁

C_2v

964

CH₂NN

diazomethane

¹A₁

C_2v

965

NH₂CN

cyanamide

¹A^'

C_s

966

NH₂CN

cyanamide

¹A₁

C_2v

967

HNNNH⁺

1,2-Triazadienium

968

NH₂NN⁺

hydrazoic acid, protonated

969

CH₃CN

Acetonitrile

¹A₁

C_3v

970

CH₃CN^-

acetonitrile anion

²E

C_3v

971

CH₃CN^-

acetonitrile anion

²A^'

C_s

972

CH₃CN⁺

Acetonitrile cation

²E

C_3v

973

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

974

CH₃NC

methyl isocyanide

¹A₁

C_3v

975

CHNCH₂

2H-Azirine

976

CHNHCH

1H-Azirine

977

H₂CCNH

Ethenimine

978

H₂CNCH

methyleneaminomethylene

979

HCCNH₂

Ethynamine

980

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

981

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

982

NH₂CNH⁺

cyanamide, cn protonated

983

NH₃CN⁺

cyanamide, amine protonated

984

CH₂CHNH

vinylazine

²A^"

CS cis

985

CH₂CHNH

vinylazine

²A^"

CS trans

986

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

987

NHCHNH₂

aminomethanimine

¹A

C₁

988

C₂H₅N

Aziridine

¹A^'

C₁

989

CH₂CHNH₂

aminoethene

¹A

C₁

990

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

991

CH₃CHNH

ethanimine

¹A^'

CS NH up

992

CH₃CHNH

ethanimine

¹A^'

CS NH down

993

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

994

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

995

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

996

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

997

CH₃CH₂NH₂

Ethylamine

998

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

999

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1000

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1001

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1002

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1003

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1004

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1005

Li₂S

dilithium sulfide

¹A₁

C_2v

1006

Na₂O

disodium monoxide

¹Σ_g

Linear

1007

Na₂O

disodium monoxide

¹A₁

C_2v

1008

Na₂S

Sodium sulfide

1009

Na₂S

Sodium sulfide

1010

LiO₂

Lithium dioxide

1011

NaO₂

Sodium superoxide

1012

CCO

Dicarbon monoxide

³Σ

C_∞v

1013

CCO

Dicarbon monoxide

¹Π

C_∞v

1014

CNO^-

fulminate

¹Σ

C_∞v

1015

NCO

isocyanato radical

²Π

C_∞v

1016

NCO^-

cyanate

¹Σ

C_∞v

1017

SCN

thiocyanato radical

²Π

C_∞v

1018

SCN^-

thiocyanide anion

¹Σ

C_∞v

1019

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1020

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1021

N₂O

Nitrous oxide

¹Σ

C_∞v

1022

N₂O^-

Nitrous oxide anion

²A^'

C_s

1023

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1024

NNS

Nitrogen sulfide

¹Σ

C_∞v

1025

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1026

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1027

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1028

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1029

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1030

OCS

Carbonyl sulfide

¹Σ

C_∞v

1031

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1032

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1033

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1034

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1035

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1036

TiO₂

Titanium dioxide

¹A₁

C_2v

1037

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1038

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1039

OCSe

Carbonyl selenide

¹Σ

C_∞v

1040

SCSe

Carbon sulfide selenide

1041

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1042

CSe₂

Carbon diselenide

¹A₁

D_∞h

1043

SCTe

Carbon sulfide Telluride

1044

NO₂

Nitrogen dioxide

²A₁

C_2v

1045

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1046

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1047

NSO

sulfinyl amidogen

1048

PO₂

Phosphorus dioxide

²A₁

C_2v

1049

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1050

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1051

SNO

Nitrogen oxide sulfide

1052

AsO₂

Aresenic dioxide

²A₁

C_2v

1053

O₃

Ozone

¹A₁

C_s

1054

O₃^-

Ozone anion

²B₁

C_2v

1055

SO₂

Sulfur dioxide

¹A₁

C_2v

1056

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1057

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1058

SSO

Disulfur monoxide

¹A^'

C_s

1059

S₃

Sulfur trimer

¹A₁

C_2v

1060

S₃

Sulfur trimer

1061

S₃^-

Sulfur trimer anion

²B₁

C_2v

1062

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1063

SeO₂

Selenium dioxide

¹A₁

C_2v

1064

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1065

TeO₂

Tellurium Dioxide

1066

HCCO

ketenyl radical

²Π

C_∞v

1067

HCCO

ketenyl radical

²A^"

C_s

1068

HCNO

fulminic acid

¹Σ

C_∞v

1069

HCNO

fulminic acid

¹A^'

C_s

1070

HNCO

Isocyanic acid

¹A^'

C_s

1071

HOCN

cyanic acid

¹A^'

C_s

1072

HNCS

Isothiocyanic acid

1073

HSCN

thiocyanic acid

¹A^'

C_s

1074

HCO₂^-

formate anion

¹A₁

C_2v

1075

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1076

HNNO⁺

Nitrous oxide, N-protonated

¹Σ

C_∞v

1077

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1078

HCOO

formate neutral radical

²A^'

C_s

1079

HOCO

Hydrocarboxyl radical

¹A^'

cis

1080

HOCO

Hydrocarboxyl radical

¹A^'

trans

1081

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1082

HNO₂

Nitrous acid

¹A^'

C_s

1083

O₃H⁺

protonated ozone

¹A^'

C_s

1084

O₃H⁺

protonated ozone

1085

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1086

C₂H₂O

Oxirene

¹A₁

C_2v

1087

CH₂CO

Ketene

¹A₁

C_2v

1088

CH₂CO⁺

Ketene cation

²B₁

C_2v

1089

HCCOH

ethynol

¹A^'

C_s

1090

CH₂CS

Thioketene

1091

Be(OH)₂

Beryllium hydroxide

1092

Be(OH)₂

Beryllium hydroxide

1093

Be(OH)₂

Beryllium hydroxide

1094

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1095

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1096

NH₂NO

Nitrosamide

¹A

C₁

1097

CH₂O₂

Dioxirane

¹A₁

C_2v

1098

H₂COO

Dioxymethyl radical

²A^'

C_s

1099

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1100

HCOOH

Formic acid

¹A^'

C_s

1101

HCOOH

Formic acid

1102

H₂O₃

Hydrogen trioxide

¹A

C₂

1103

HSSSH

trisulfane

¹A

C₂

1104

HSSSH

trisulfane

¹A^'

C_s

1105

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1106

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1107

BH₃CO

Borane carbonyl

¹A₁

C_3v

1108

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1109

CH₂CHO

Vinyloxy radical

²A^"

C_s

1110

CH₂COH⁺

ketene, protonated

1111

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1112

CH₂NOH

formaldoxime

¹A^'

C_s

1113

CH₃NO

nitrosomethane

¹A^'

C_s

1114

CHONH₂

formamide

¹A^'

Planar

1115

CHONH₂

formamide

¹A

Non-Planar

1116

CNOH₃

1,2-oxaziridine

¹A

C₁

1117

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1118

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1119

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1120

CHSNH₂

thioformamide

1121

NHCHSH

Methanimidothioic acid

1122

CH₂OOH

CH2OOH radical

²A

C₁

1123

CH₃OO

methylperoxy radical

²A^"

C_s

1124

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1125

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1126

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1127

C₂H₄O⁺

ethylene oxide cation

1128

CH₂CHOH

ethenol

¹A^'

C_s

1129

CH₃CHO

Acetaldehyde

¹A^'

C_s

1130

CH₃CHO⁺

acetaldehyde cation

1131

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1132

C₂H₄S

Thiirane

¹A₁

C_2v

1133

CH₂CHSH

Ethenethiol

1134

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1135

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1136

NH₂CHOH⁺

Formamide, O-protonated

1137

CH₂(OH)₂

methanediol

¹A

C₂

1138

CH₃OOH

Methyl peroxide

¹A

C₁

1139

CH₃SSH

Hydrogen methyl disulfide

1140

HSCH₂SH

Methanedithiol

1141

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1142

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1143

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1144

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1145

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1146

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1147

CH₃OCH₂

methoxymethyl radical

²A

C₁

1148

NH₂CH₂OH

aminomethanol

1149

CH₃CH₂OH

Ethanol

¹A^'

C_s

1150

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1151

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1152

CH₃CH₂SH

ethanethiol

¹A

C₁

1153

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1154

CH₃SCH₃⁺

dimethyl sulfide cation

1155

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1156

CuF₂

Copper difluoride

²Π_g

D_∞h

1157

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1158

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1159

FCN

Cyanogen fluoride

¹Σ

C_∞v

1160

ClCN

chlorocyanogen

¹Σ

C_∞v

1161

BrCN

Cyanogen bromide

¹Σ

C_∞v

1162

ICN

Cyanogen iodide

¹Σ

C_∞v

1163

FBO

Boron monofluoride monoxide

1164

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1165

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1166

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1167

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1168

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1169

BeBr₂

Beryllium bromide

1170

CaBr₂

Calcium dibromide

1171

FCO

Carbonyl fluoride

²A^'

C_s

1172

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1173

ClCO

carbonyl monochloride

²A^'

C_s

1174

BF₂

Boron difluoride radical

²A₁

C_2v

1175

FNO

Nitrosyl fluoride

¹A^'

C_s

1176

ClNO

Nitrosyl chloride

¹A^'

C_s

1177

FNS

Thionitrosyl fluoride

¹A^'

C_s

1178

FSN

Thiazyl fluoride

¹A^'

C_s

1179

OPCl

Phosphorus oxychloride

1180

BrNO

Nitrosyl bromide

¹A^'

C_s

1181

INO

Nitrosyl iodide

¹A^'

C_s

1182

CF₂

Difluoromethylene

¹A₁

D_∞h

1183

CF₂

Difluoromethylene

³B₁

C_2v

1184

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1185

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1186

CFCl

chlorofluoromethylene

¹A^'

C_s

1187

SiF₂

Silicon difluoride

¹A₁

C_2v

1188

SiF₂

Silicon difluoride

³B₁

C_2v

1189

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1190

CCl₂

dichloromethylene

¹A₁

C_2v

1191

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1192

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1193

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1194

GeF₂

Germanium difluoride

¹A₁

C_2v

1195

GeCl₂

Germanium dichloride

¹A₁

C_2v

1196

CBr₂

dibromomethylene

¹A₁

C_2v

1197

CBr₂

dibromomethylene

³B₁

C_2v

1198

FOO

Dioxygen monofluoride radical

²A^"

C_s

1199

FOO⁺

Fluorine dioxide cation

1200

ClOO

chloroperoxy radical

²A^"

C_s

1201

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1202

OClO

Chlorine dioxide

²B₁

D_∞h

1203

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1204

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1205

ClSO

Sulfur chloride oxide

²A^"

C_s

1206

ClS₂

Sulfur chloride

²A^"

C_s

1207

BrOO

Bromine dioxide

1208

OBrO

Bromine dioxide radical

²B₁

C_2v

1209

NF₂

Difluoroamino radical

²B₁

C_2v

1210

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1211

PF₂

Phosphorus difluoride

1212

PF₂⁺

Phosphorus difluoride cation

1213

FClO

chlorosyl fluoride

¹A^'

C_s

1214

F₂O

Difluorine monoxide

¹A₁

C_2v

1215

ClOF

Chlorine hypofluorite

¹A^'

C_s

1216

SF₂

sulfur difluoride

¹A₁

C_2v

1217

SF₂^-

sulfur difluoride anion

²A^'

C_s

1218

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1219

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1220

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1221

SCl₂

Sulfur dichloride

¹A₁

C_2v

1222

SeF₂

Selenium difluoride

1223

BrOCl

Bromine hypochlorite

¹A^'

C_s

1224

SeCl₂

Selenium Dichloride

1225

SBr₂

Sulfur dibromide

1226

SeBr₂

Selenium dibromide

1227

BrOBr

Bromine oxide

¹A₁

C_2v

1228

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1229

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1230

Br₃^-

tribromide anion

1231

I₃^-

triiodide

1232

SFCl

Sulfur chloride fluoride

1233

HCCF

Fluoroacetylene

¹Σ

C_∞v

1234

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1235

HCCCl

Chloroacetylene

¹Σ

C_∞v

1236

HCCBr

bromoacetylene

¹Σ

C_∞v

1237

HFCO

formyl fluoride

¹A^'

C_s

1238

HFCO⁺

formyl fluoride cation

²A^'

C_s

1239

COHCl

Formyl chloride

¹A^'

C_s

1240

COHBr

Formyl bromide

¹A^'

C_s

1241

BHF₂

Difluoroborane

¹A₁

C_2v

1242

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1243

CHCl₂

dichloromethyl radical

²B₁

C_2v

1244

CHCl₂

dichloromethyl radical

²A^'

C_s

1245

CHF₂

difluoromethyl radical

²A

C_s

1246

CHF₂⁺

difluoromethyl cation

1247

CHFCl

Chlorofluoromethyl radical

1248

CHFCl⁺

Chlorofluoromethyl cation

1249

CHCl₂⁺

dichloromethyl cation

1250

CHBr₂

dibromomethyl radical

1251

HOClO

Chlorous acid

¹A

C₁

1252

HOClO

Chlorous acid

¹A^'

C_s

1253

NHF₂

difluoramine

1254

NHCl₂

dichloroamine

1255

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1256

CH₂FCl

fluorochloromethane

¹A^'

C_s

1257

SiH₂F₂

difluorosilane

1258

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1259

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1260

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1261

CH₂FI

fluoroiodomethane

1262

CH₂Br₂

dibromomethane

¹A₁

C_2v

1263

CH₂ClI

chloroiodomethane

1264

CH₂BrI

bromoiodomethane

1265

CH₂I₂

Diiodomethane

1266

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1267

CH₃MgBr

Methyl Magnesium Bromide

1268

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1269

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1270

C₂H₃Br

vinyl bromide

¹A^'

C_s

1271

C₂H₃I

Vinyl iodide

1272

CH₂FOH

fluoromethanol

1273

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1274

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1275

CHClCH₃

1-chloroethyl radical

²A

C₁

1276

C₂H₅F

fluoroethane

¹A^'

C_s

1277

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1278

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1279

C₂H₅I

Ethyl iodide

1280

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1281

XeF₂

Xenon difluoride

1282

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1283

C₄

Carbon tetramer

³Σ_g

D_∞h

1284

C₄

Carbon tetramer

1285

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1286

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1287

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1288

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1289

C₄H₄

cyclobutadiene

¹A_g

D_2h

1290

C₄H₄

Tetrahedrane

1291

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1292

C₄H₆

1-Methylcyclopropene

¹A

C₁

1293

C₄H₆

Cyclobutene

¹A₁

C_2v

1294

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1295

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1296

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1297

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1298

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1299

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1300

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1301

C₄H₈

methylcyclopropane

¹A^'

C_s

1302

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1303

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1304

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1305

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1306

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1307

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1308

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1309

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1310

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1311

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1312

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1313

Li₃N

trilithium nitride

¹A^'

D_3h

1314

Li₃N

trilithium nitride

¹A₁

C_3v

1315

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1316

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1317

P₄

Phosphorus tetramer

¹A₁

T_d

1318

As₄

Arsenic tetramer

¹A₁

T_d

1319

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1320

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1321

H₂CNCN

cyanamide, methylene

1322

HNCCNH

Ethenediimine

1323

C₃H₃N

acrylonitrile

¹A^'

C_s

1324

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1325

CH₃N₃

methyl azide

¹A^'

C_s

1326

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1327

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1328

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1329

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1330

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1331

CH₅N₃

Guanidine

¹A

C₁

1332

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1333

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1334

H₂NCHCHNH₂

diaminoethylene

1335

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1336

CH₆N₃⁺

guanidinium

¹A₁

D₃

1337

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1338

CH₇N₃

triaminomethane

1339

C₄H₈

cyclobutane

¹A₁

D_2d

1340

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1341

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1342

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1343

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1344

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1345

N(SiH₃)₃

trisilylamine

1346

(CH₃)₃NH⁺

protonated trimethyl amine

1347

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1348

Na₂O₂

disodium dioxide

1349

K₂O₂

dipotassium dioxide

1350

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1351

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1352

ONNO

NO dimer

¹A_g

trans C2H

1353

ONNO

NO dimer

¹A₁

cis C2V

1354

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1355

CO₃^--

carbonate

¹A₁^'

D_3h

1356

CS₃^--

Carbonotrithioate

1357

NO₃

Nitrogen trioxide

²B₂

one long, two short

1358

NO₃^-

nitrate anion

¹A₁^'

D_3h

1359

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1360

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1361

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1362

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1363

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1364

SO₃^--

Sulfate dianion

1365

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1366

SeO₃

selenium trioxide

¹A₁^'

D_3h

1367

S₄

Sulfur tetramer

1368

S₄

Sulfur tetramer

1369

S₄

Sulfur tetramer

1370

TeO₃

Tellurium trioxide

1371

HCO₃^-

bicarbonate anion

1372

HNO₃

Nitric acid

¹A^'

C_s

1373

HSO₃

Hydroxysulfonyl radical

²A

C₁

1374

NH₂NO₂

nitramide

¹A^'

C_s

1375

C₃H₂O

Propadienal

1376

C₃H₂O

Propadienal

1377

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1378

H₂CO₃

Carbonic acid

¹A₁

C_2v

1379

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1380

H₂SO₃

Sulfurous acid

¹A^'

C_s

1381

CH₃NCO

methylisocyante

1382

HOCH₂CN

cyanomethanol

1383

CH₃COO^-

acetate anion

¹A^'

eclipsed

1384

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1385

CH₃ONO

Methyl nitrite

¹A^'

C₁

1386

NH₂COOH

Carbamic acid

¹A^'

C_s

1387

NH₂COOH

Carbamic acid

¹A

C₁

1388

H₃BO₃

Boric acid

¹A^'

C_3h

1389

H₃AlO₃

Aluminum hydroxide

1390

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1391

C₃H₄O

allenol

¹A^'

C_s

1392

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1393

CH₂CHCHO

Acrolein

¹A^'

C_s

1394

CH₂CHCHO

Acrolein

1395

NH₂CONH₂

Urea

¹A

C₂

1396

NH₂CONH₂

Urea

¹A^'

C_s

1397

NH₂CONH₂

Urea

¹A₁

C_2v

1398

NH₂CSNH₂

Thiourea

¹A

C₂

1399

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1400

CH₃COOH

Acetic acid

¹A^'

C_s

1401

CH₃OCHO

methyl formate

¹A^'

C_s

1402

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1403

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1404

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1405

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1406

CH₂C(OH)NH₂

1-amino vinyl alchohol

1407

CH₃C(OH)=NH

Ethaninidic acid

1408

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1409

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1410

CH₃CONH₂

Acetamide

¹A^'

C₁

1411

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1412

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1413

CH₃CSNH₂

Ethanethioamide

1414

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1415

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1416

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1417

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1418

C₃H₅OH

Cyclopropanol

¹A

C₁

1419

C₃H₆O

2-Propen-1-ol

¹A

C₁

1420

C₃H₆O

Acetone enol

¹A^'

C_s

1421

C₃H₆O

Oxetane

¹A₁

C_2v

1422

C₃H₆O

Oxetane

¹A^'

C_s

1423

C₃H₆O

Propylene oxide

¹A

C₁

1424

CH₃CH₂CHO

Propanal

¹A^'

C_s

1425

CH₃COCH₃

Acetone

¹A₁

C_2v

1426

CH₃COCH₃^-

acetone anion

²A^'

C_s

1427

C₃H₆S

Thietane

¹A^'

C_s

1428

C₃H₆S

Thiirane, methyl-

¹A

C₁

1429

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1430

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1431

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1432

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1433

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1434

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1435

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1436

C₃H₇OH

1-Propanol

¹A^'

C_s

1437

C₃H₇OH

1-Propanol

1438

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1439

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1440

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1441

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1442

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1443

Li₂F₂

Lithium fluoride dimer

1444

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1445

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1446

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1447

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1448

FNO₂

Nitryl fluoride

¹A₁

C_2v

1449

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1450

ClNO₂

Nitryl chloride

¹A₁

C_2v

1451

ClONO

chlorine nitrite

¹A^'

CS cis

1452

BrONO

Bromine nitrite

¹A^'

CS trans

1453

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1454

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1455

CF₂O

Carbonic difluoride

¹A₁

C_2v

1456

CF₂O⁺

Carbonic difluoride cation

1457

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1458

CCl₂O

Phosgene

¹A₁

C_2v

1459

Cl₂CS

Thiophosgene

¹A₁

C_2v

1460

COBr₂

Carbonic dibromide

¹A₁

C_2v

1461

BF₃

Borane, trifluoro-

¹A^'

D_3h

1462

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1463

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1464

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1465

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1466

BF₃⁺

boron trifluoride cation

1467

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1468

BClF₂

Chlorodifluoroborane

1469

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1470

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1471

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1472

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1473

BCl₃⁺

Boron Trichloride cation

1474

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1475

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1476

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1477

BBr₃

Boron tribromide

¹A₁^'

D_3h

1478

ClO₃^-

chlorate anion

¹A₁

C_3v

1479

CF₃

Trifluoromethyl radical

²A₁

C_3v

1480

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1481

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1482

CF₂Cl

difluorochloromethyl radical

1483

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1484

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1485

CFCl₂

dichlorofluoromethyl radical

1486

CCl₃

Trichloromethyl radical

²A₁

C₃

1487

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1488

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1489

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1490

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1491

CBr₃

tribromomethyl radical

1492

FOOF

Perfluoroperoxide

¹A

C₂

1493

ClO₂F

Chloryl fluoride

¹A^'

C_s

1494

F₂SO

Thionyl Fluoride

¹A^'

C_s

1495

ClOOCl

Dichlorine dioxide

¹A

C₂

1496

FSSF

Difluorodisulfane

¹A

C₂

1497

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1498

SOCl₂

thionyl chloride

¹A^'

C_s

1499

SSCl₂

Thiothionyl chloride

1500

SeOCl₂

selenium oxychloride

¹A^'

C_s

1501

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1502

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1503

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1504

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1505

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1506

NCl₃

nitrogen trichloride

¹A₁

C_3v

1507

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1508

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1509

SbF₃

Antimony Trifluoride

1510

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1511

SbCl₃

Antimony Trichloride

1512

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1513

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1514

NI₃

Nitrogen triiodide

1515

PI₃

Phosphorus triiodide

1516

ClSSCl

Disulfur dichloride

¹A

C₂

1517

SF₃

Sulfur trifluoride

²A^'

C_s

1518

SF₃

Sulfur trifluoride

²B₁

C_2v

1519

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1520

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1521

IF₃

iodone trifluoride

1522

HClO₃

Chloric Acid

¹A^'

C_s

1523

HClO₃

Chloric Acid

¹A

C₁

1524

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1525

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1526

SiHF₃

trifluorosilane

1527

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1528

CDCl₃

trichloromethane-d

¹A₁

C_3v

1529

CHCl₃

Chloroform

¹A₁

C_3v

1530

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1531

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1532

CHFClBr

fluorochlorobromomethane

¹A

C₁

1533

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1534

CHF₂I

difluoroiodomethane

1535

CHBr₂F

dibromofluoromethane

1536

CHFClI

fluorochloroiodomethane

1537

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1538

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1539

AsF₃H⁺

Arsenic trifluoride, protonated

1540

C₂H₂F₂

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

¹A_g

C_2h

1541

C₂H₂F₂

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

¹A₁

C_2v

1542

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1543

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1544

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1545

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1546

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1547

CHClCHCl

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

¹A_g

C_2h

1548

CHClCHCl

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

¹A₁

C_2v

1549

CHBrCHBr

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

1550

CHBrCHBr

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

1551

CH₃COF

Acetyl fluoride

¹A^'

NULL

1552

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1553

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1554

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1555

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1556

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1557

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1558

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1559

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1560

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1561

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1562

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1563

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1564

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1565

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1566

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1567

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1568

CH₂CHCH₂F

Allyl Fluoride

1569

CH₂CHCH₂F

Allyl Fluoride

1570

CH₃CHCHF

trans-1-Fluoro-1-propene

1571

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1572

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1573

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1574

CH₂FCH₂OH

2-fluoroethanol

1575

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1576

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1577

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1578

CH₂FCH₂CH₃

1-Fluoropropane

1579

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1580

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1581

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1582

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1583

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1584

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1585

B₅H₉

pentaborane9

1586

C₅H₄

pentatetraene

1587

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1588

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1589

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1590

C₅H₆

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

¹A^'

C_s

1591

C₅H₆

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

¹A^'

C_s

1592

C₅H₆

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

¹A^'

C_s

1593

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1594

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1595

C₅H₆

Propellane

¹A₁

D_3h

1596

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1597

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1598

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1599

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1600

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1601

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1602

C₅H₈

1,4-Pentadiene

¹A

C₂

1603

C₅H₈

1-pentyne

¹A^'

C_s

1604

C₅H₈

2,3-Pentadiene

¹A

C₁

1605

C₅H₈

Bicyclo[1.1.1]pentane

1606

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1607

C₅H₈

Cyclopentene

¹A^'

C_s

1608

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1609

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1610

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1611

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1612

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1613

C₅H₁₀

Cyclopentane

¹A

C₁

1614

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1615

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1616

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1617

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1618

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1619

C₅H₁₂

Pentane

¹A₁

C_2v

1620

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1621

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1622

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1623

C₃H₂N₂

Malononitrile

¹A₁

C_s

1624

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1625

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1626

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1627

C₄H₄N

pyrrolide radical

²A₂

C_2v

1628

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1629

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1630

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1631

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1632

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1633

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1634

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1635

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1636

C₄H₅N

Pyrrole

¹A₁

C_2v

1637

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1638

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1639

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1640

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1641

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1642

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1643

C₅H₈

Spiropentane

¹A₁

D_2d

1644

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1645

C₄H₉N

Pyrrolidine

¹A^'

C_s

1646

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1647

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1648

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1649

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1650

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1651

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1652

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1653

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1654

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1655

B₂O₃

diboron trioxide

1656

B₂O₃

diboron trioxide

1657

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1658

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1659

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1660

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1661

PO₄^---

phosphate

¹A₁

T_d

1662

SO₄^--

sulfate

¹A₁

T_d

1663

HOONO₂

peroxy nitric acid

¹A

C₁

1664

HSO₄^-

bisulfate anion

¹A^'

C_s

1665

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1666

CHOCOOH

oxo acetic acid

¹A^'

C_s

1667

CHOOCHO

diformyl ether

1668

H₂SO₄

Sulfuric acid

¹A

C₁

1669

H₂SeO₄

Selenic acid

¹A

C₂

1670

C₃H₃NO

Isoxazole

¹A^'

C_s

1671

C₃H₃NO

Oxazole

¹A^'

C_s

1672

C₃H₃NS

Thiazole

1673

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1674

H₃PO₄

Phosphoric Acid

¹A

C₃

1675

C₄H₄O

Furan

¹A₁

C₂

1676

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1677

C₄H₄S

Thiophene

¹A₁

C_2v

1678

C₄H₄Se

selenophene

1679

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1680

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1681

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1682

C₃H₄O₂

propanedial

¹A

C₁

1683

C₃H₄O₂

propenalol

¹A^'

C_s

1684

HOCHCCHOH

allenediol

¹A

C₂

1685

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1686

C₂H₄O₃

trioxolane124

¹A

C₂

1687

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1688

CH₂CHCONH₂

Acrylamide

¹A

C_s

1689

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1690

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1691

H₂NCH₂COOH

Glycine

¹A^'

C_s

1692

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1693

C₄H₆O

cis-2-butenal

¹A

C_s

1694

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1695

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1696

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1697

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1698

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1699

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1700

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1701

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1702

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1703

CH₂CHSCHCH₂

Divinyl sulfide

1704

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1705

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1706

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1707

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1708

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1709

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1710

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1711

C₃H₇NO

dimethylformamide

¹A^'

C_s

1712

C₃H₇NO

dimethylformamide

¹A

C₁

1713

C₃H₇NO

Propanamide

¹A^'

C₁

1714

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1715

C₄H₈O

Cyclobutanol

¹A^'

C₁

1716

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1717

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1718

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1719

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1720

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1721

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1722

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1723

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1724

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

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

CCl₃I

trichloroiodomethane

1770

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1771

CFClBrI

fluorochlorobromoiodomethane

1772

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1773

CF₂I₂

difluorodiiodomethane

1774

CBr₄

Carbon tetrabromide

¹A₁

T_d

1775

CCl₂I₂

dichlorodiiodomethane

1776

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1777

CI₄

tetraiodomethane

1778

SiI₄

silicon tetraiodide

1779

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1780

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1781

SeF₄

Selenium tetrafluoride

1782

SCl₄

Sulfur tetrachloride

1783

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1784

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1785

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1786

HClO₄

perchloric acid

¹A

C_s

1787

HSO₃F

Fluorosulfonic acid

¹A

C₁

1788

CF₃OH

trifluoromethanol

¹A^'

C_s

1789

CH₂ClCCCl

1,3-dichloropropyne

1790

CHCl₂CCH

3,3-dichloropropyne

1791

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1792

CHCl₂CHO

dichloroacetaldehyde

1793

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1794

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1795

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1796

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1797

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1798

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1799

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1800

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1801

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1802

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1803

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1804

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1805

CH₂FCH₂CH₂F

1,3-difluoropropane

1806

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1807

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1808

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1809

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1810

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1811

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1812

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1813

CH₃CClCHCH₃

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

¹A^'

C_s

1814

CH₃CClCHCH₃

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

¹A^'

C_s

1815

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1816

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1817

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1818

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1819

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1820

XeF₄

Xenon tetrafluoride

1821

C₂H₂N₂O

Furazan

1822

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1823

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1824

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1825

C₆H₄

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

¹A_g

C_s

1826

C₆H₄

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

¹A₁

C_2v

1827

C₆H₄

Benzyne

¹A₁

C_2v

1828

C₆H₅

phenyl

²A₁

C_2v

1829

C₆H₅^-

phenyl anion

¹A₁

C_2v

1830

C₆H₆

Prismane

1831

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1832

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1833

C₆H₆

Benzene

¹A_1g

D_6h

1834

C₆H₆

Benzvalene

¹A₁

C_2v

1835

C₆H₆

Dewar Benzene

1836

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1837

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1838

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1839

C₆H₈

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

¹A_g

C_s

1840

C₆H₈

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

¹A^'

C_2h

1841

C₆H₈

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

¹A₁

C_2v

1842

C₆H₈

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

¹A₁

C_2v

1843

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1844

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1845

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1846

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1847

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1848

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1849

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1850

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1851

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1852

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1853

C₆H₁₀

1-Hexyne

¹A^'

C_s

1854

C₆H₁₀

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

¹A_g

C_2h

1855

C₆H₁₀

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

¹A^'

C_s

1856

C₆H₁₀

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

¹A^'

C_s

1857

C₆H₁₀

2-Hexyne

¹A^'

C₁

1858

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1859

C₆H₁₀

cyclohexene

¹A

C₂

1860

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1861

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1862

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1863

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1864

C₆H₁₂

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

¹A^'

C_s

1865

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1866

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1867

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1868

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1869

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1870

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1871

C₆H₁₂

3-methylenepentane

¹A

C₁

1872

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1873

C₆H₁₂

Cyclohexane

¹A

twist boat

1874

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1875

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1876

C₆H₁₂

hex-1-ene

¹A^'

C_s

1877

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1878

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1879

C₆H₁₄

Hexane

¹A_g

C_2h

1880

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1881

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1882

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1883

N₃P₃

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

1884

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1885

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1886

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1887

CH₃N₅

5-Aminotetrazole

¹A

C₁

1888

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1889

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1890

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1891

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1892

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1893

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1894

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1895

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1896

C₅H₅N

Pyridine

¹A₁

C_2v

1897

B₃N₃H₆

borazine

¹A₁^'

D_3h

1898

C₆H₆

Fulvene

¹A₁

C_2v

1899

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1900

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1901

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1902

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1903

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1904

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1905

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1906

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1907

C₅H₉N

Pentanenitrile

¹A^'

C_s

1908

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1909

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1910

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1911

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1912

C₅H₁₁N

Piperidine

¹A^'

NH axial

1913

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1914

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1915

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1916

C₂O₄^--

oxalate anion

¹A_g

D_2h

1917

C₂O₄^--

oxalate anion

¹A₁

D_2d

1918

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1919

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1920

C₃H₂O₃

vinylene carbonate

1921

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1922

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1923

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1924

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1925

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1926

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1927

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1928

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1929

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1930

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1931

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1932

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1933

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1934

C₄H₅NS

4-Methylthiazole

¹A

C₁

1935

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1936

C₅H₆O

2H-Pyran

1937

C₅H₆O

2-methylfuran

¹A^'

C_s

1938

C₅H₆O

3-Methylfuran

¹A^'

C_s

1939

C₅H₆O

Pentadienal

1940

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1941

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1942

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1943

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1944

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1945

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1946

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1947

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1948

C₄H₆OS

Vinyl sulfoxide

1949

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1950

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1951

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1952

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1953

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1954

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1955

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1956

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1957

C₄H₇NO

Methacrylamide

¹A

C₁

1958

C₄H₇NO

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

¹A^'

C₁

1959

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1960

C₃H₇ONO

Propyl nitrite

¹A

C₁

1961

CH₃CH(CH₃)ONO

Isopropyl nitrite

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

Butane, 1-methoxy-

¹A^'

C_s

2006

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2007

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2008

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2009

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2010

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2011

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2012

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2013

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2014

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2015

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2016

C₅H₁₂S

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

¹A^'

C₁

2017

C₄F₂

difluorobutadiyne

2018

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2019

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2020

B₂F₄

Diboron tetrafluoride

¹A

D₂

2021

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2022

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2023

C₂ClF₃

Ethene, chlorotrifluoro-

2024

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2025

CFClCClF

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

¹A_G

C_2h

2026

CFClCFCl

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

¹A₁

C_2v

2027

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2028

C₂Br₄

tetrabromoethene

2029

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2030

SiF₅^-

silicon pentafluoride anion

2031

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2032

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2033

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2034

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2035

SF₅

Sulfur pentafluoride

²A₁

C_4v

2036

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2037

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2038

IF₅

pentafluoroiodine

2039

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2040

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2041

CHFClCHClF

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

¹A_G

C_i

2042

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2043

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2044

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2045

CHFClCHFCl

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

¹A

C₂

2046

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2047

CHCl₂CHCl₂

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

2048

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2049

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2050

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2051

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2052

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2053

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2054

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2055

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2056

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2057

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2058

C₄H₈Cl₂

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

¹A_g

C_i

2059

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2060

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2061

C₄H₈O₂

Butanoic acid

¹A

C₁

2062

C₆H₅CH₂

benzyl radical

²B₁

C_s

2063

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2064

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2065

C₇H₈

Norbornadiene

¹A₁

C_2v

2066

C₇H₁₂

Norbornane

¹A₁

C_2v

2067

C₇H₁₄

cycloheptane

¹A

C₂

2068

C₇H₁₆

2-methylhexane

¹A

C₁

2069

CH(CN)₃

tricyanomethane

2070

HN=C=C(CN)₂

Dicyanoketenimine

2071

C₆H₅NH₂

aniline

¹A^'

C_s

2072

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

2073

C₆H₁₃N

cyclohexanamine

¹A

C₁

2074

C₆H₁₅N

triethylamine

¹A

C₃

2075

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2076

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2077

C₅H₄O₂

furfural

¹A^'

OCCO cis

2078

C₅H₄O₂

furfural

¹A^'

OCCO trans

2079

C₆H₅OH

phenol

¹A^'

C_s

2080

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2081

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2082

C₅H₈O₂

Acetylacetone

¹A

C₂

2083

C₇H₁₀

Norbornene

2084

C₆H₁₂O

Oxepane

2085

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2086

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2087

F₂CCCF₂

tetrafluoroallene

2088

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2089

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2090

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2091

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2092

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2093

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2094

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2095

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2096

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2097

C₆H₅Br

bromobenzene

¹A₁

C_2v

2098

C₈H₆

Calicene

¹A₁

C_2v

2099

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2100

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2101

C₈H₆

Pentalene

¹A_g

C_2h

2102

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2103

C₈H₈

cubane

¹A_1G

O_h

2104

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2105

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2106

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2107

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2108

C₈H₁₆

cyclooctane

¹A₁

D_4d

2109

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2110

C₈H₁₈

Octane

¹A_G

C_2h

2111

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2112

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2113

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2114

S₄N₄

Tetrasulfur tetranitride

2115

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2116

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2117

C₆H₅OCH₃

Anisole

¹A^'

C_s

2118

C₅H₉NO₂

Proline

¹A

C₁

2119

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2120

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2121

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2122

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2123

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2124

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2125

CF₂ClCF₂Cl

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

¹A_g

C_2h

2126

CF₂ClCFCl₂

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

¹A

C₁

2127

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2128

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2129

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2130

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2131

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2132

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2133

C₆H₄Cl₂

1,4-dichlorobenzene

2134

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2135

C₉H₈

Indene

¹A^'

C_s

2136

C₉H₈

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

¹A₁

D_2d

2137

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2138

C₉H₂₀

Nonane

¹A₁

C_2v

2139

C(CN)₄

tetracyanomethane

¹A₁

T_d

2140

C₅H₄N₄

purine

¹A

C_s

2141

C₈H₇N

Indole

¹A^'

C_s

2142

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2143

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2144

C₆H₅COOH

benzoic acid

¹A^'

C_s

2145

CH₃COC₆H₅

acetophenone

¹A

C₁

2146

C₃Cl₃N₃

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

¹A₁^'

D_3h

2147

C₃F₆

hexafluoropropene

2148

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2149

C₈H₁₈O

1-Octanol

2150

C₁₀H₈

Azulene

¹A₁

C_2v

2151

C₁₀H₈

naphthalene

¹A_g

D_2h

2152

C₁₀H₁₀

bullvalene

2153

C₁₀H₁₆

adamantane

¹A₁

T_d

2154

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2155

C₁₀H₂₂

Decane

¹A_G

C_2h

2156

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2157

C₄F₆

perfluorobutadiene

¹A

C₂

2158

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2159

C₃F₈

perfluoropropane

¹A₁

C_2v

2160

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2161

C₁₂H₈

biphenylene

¹A_g

D_2h

2162

C₁₂H₁₀

biphenyl

¹A

D₂

2163

C₁₂H₁₀

Heptalene

¹A

C₂

2164

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2165

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2166

S₂F₁₀

disulphur decafluoride

2167

C₁₃H₁₀

Fluorene

2168

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2169

C₁₄H₁₄

Bibenzyl

¹A

C₂

2170

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2171

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2172

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2173

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2174

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2175

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	He^-	Helium atom anion	he-
4	HeH	Helium hydride	heh
5	He₂⁺	helium diatomic cation	he2+
6	Cu^-	Copper atom anion	cu-
7	Zn	Zinc atom	zn
8	Zn^-	Zinc atom anion	zn-
9	Zn⁺	Zinc atom cation	zn+
10	AlH	aluminum monohydride	alh
11	AlH₂	aluminum dihydride	alh2
12	Ti^-	Titanium atom anion	ti-
13	Ti⁺	Titanium atom cation	ti+
14	Cr	Chromium atom	cr
15	Mn	Manganese atom	mn
16	I	Iodine atom	iodine
17	HI	Hydrogen iodide	hi
18	HI⁺	Hydrogen iodide cation	hi+
19	H₂I⁺	Iodonium	h2i+
20	Ne^-	Neon atom anion	ne-
21	Ar^-	Argon atom anion	ar-
22	Fe	Iron atom	fe
23	Co	Cobalt atom	cobalt
24	Ni	Nickel atom	ni
25	Cu₂	Copper diatomic	cu2
26	Mg₂^-	magnesium diatomic anion	mg2-
27	Al₂	Aluminum diatomic	al2
28	CuCH₃	monomethyl copper	cuch3
29	ZnCH₃	Zinc monomethyl	znch3
30	SiN	Silicon nitride	sin
31	TiN	Titanium mononitride	tin
32	SbN	Antimony nitride	sbn
33	HCP	Phosphaethyne	hcp
34	HPO	Hydrogen phosphorus oxide	hpo
35	LiO^-	lithium oxide anion	lio-
36	NaO⁺	sodium oxide cation	nao+
37	CuO	Copper Monoxide	cuo
38	BeS	beryllium sulfide	bes
39	MgS	magnesium sulfide	mgs
40	ZnS	Zinc sulfide	zns
41	CS	carbon monosulfide	cs
42	CSe⁺	Carbon monoselenide cation	cse+
43	H₂ONH₃	Water Ammonia Dimer	h2onh3
44	KF	Potassium Fluoride	kf
45	KCl	Potassium Chloride	kcl
46	CuF	Copper monofluoride	cuf
47	CuCl	Copper monochloride	cucl
48	KBr	Potassium Bromide	kbr
49	KI	Potassium Iodide	ki
50	ZnF^-	Zinc monofluoride anion	znf-
51	ZnF⁺	Zinc monofluoride cation	znf+
52	BCl	boron monochloride	bcl
53	CCl	carbon monochloride	ccl
54	NCl^-	nitrogen monochloride anion	ncl-
55	PF	phosphorus monofluoride	pf
56	PCl	phosphorus chloride	pcl
57	SbF	Antimony monofluoride	sbf
58	SbCl	Antimony monochloride	sbcl
59	ClF^-	clorine monofluoride anion	clf-
60	BrF⁺	bromine fluoride cation	brf+
61	IF	Iodine monofluoride	if
62	ICl	Iodine monochloride	icl
63	IBr	Iodine monobromide	ibr
64	I₂	Iodine diatomic	i2
65	FHF	Hydrogen difluoride	fhf
66	CH₃I	methyl iodide	ch3i
67	Zn(CH₃)₂	dimethyl zinc	dmz
68	CuCN	Copper cyanide	cucn
69	HCNN	diazomethyl radical	hcnn
70	NH₂BHNH₂	diaminoborane	nh2bhnh2
71	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
72	BO₂	Boron dioxide	bo2
73	O₃⁺	Ozone cation	o3+
74	CS₂H⁺	Carbon disulfide, protonated	cs2h+
75	HNNO	nitrosoazane	hnno
76	HNO₂⁺	nitrous acid cation	hno2+
77	CH₃CO	Acetyl radical	ch3co
78	CH₃CO^-	Acetyl anion	ch3co-
79	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
80	H₂OH₂CO	water formaldehyde dimer	h2oh2co
81	CH₃OHH₂O	methanol water dimer	ch3ohh2o
82	H₂OCH₃OH	water methanol dimer	h2och3oh
83	ZnCl₂	Zinc dichloride	zncl2
84	CH₂CHF⁺	fluoroethene cation	ch2chf+
85	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
86	B(CH₃)₃	trimethylborane	bme3
87	SiH(CH₃)₃	trimethylsilane	trimsi
88	C₃H₇N	Azetidine	azet
89	As(CH₃)₃	trimethyl arsine	tmas
90	Li₂O₂	dilithium dioxide	li2o2
91	C₂H₂CO	cyclopropenone	c2h2co
92	HCCCHO	2-propynal	hcccho
93	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
94	H₂CS₃	thiocarbonic acid	h2cs3
95	C₂H₃NO	Nitrosoethylene	c2h3no
96	C₃H₄O	2-Propyn-1-ol	c107197
97	C₃H₄O	Methylketene	c6004440
98	NH₂CONH₂⁺	Urea cation	urea+
99	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
100	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
101	HCOOHH₂O	Formic acid water dimer	hcoohh2o
102	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
103	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
104	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
105	Na₂F₂	Sodium Fluoride Dimer	na2f2
106	AlBr₃	Aluminum Bromide	albr3
107	ClO₃	Chlorine trioxide	clo3
108	BrO₃^-	Bromate anion	bro3-
109	AsBr₃	Arsenic tribromide	asbr3
110	BrF₃	Bromine trifluoride	brf3
111	CHCl₂I	dichloroiodomethane	chcl2i
112	CHBr₃	bromoform	chbr3
113	CHI₃	Iodoform	chi3
114	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
115	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
116	CH₂CFCH₃	2-fluoropropene	2fpro
117	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
118	C₅H₇	1,3-pentadienyl radical	pdyl
119	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
120	C₂H₃N₃	1H-1,2,4-Triazole	c288880
121	C₄H₅N	2H-pyrrole	pyrrole2
122	C₄H₅N	3H-pyrrole	pyrrole3
123	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
124	C₃H₆N₂	3-Aminopropionitrile	c151188
125	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
126	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
127	C₄H₄O⁺	Furan cation	furan+
128	C₄H₈O	Furan, tetrahydro-	thf
129	C₄H₁₀O⁺	1-Butanol cation	butanol1+
130	CCl₄⁺	Carbon tetrachloride cation	ccl4+
131	CF₃I	trifluoroiodomethane	cf3i
132	CBr₃I	tribromoiododmethane	cbr3i
133	GeBr₄	Germanium tetrabromide	gebr4
134	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
135	CHClCCHCl	1,3-dichloroallene	chclcchcl
136	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
137	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
138	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
139	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
140	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
141	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
142	C₄H₉F	1-fluorobutane	butaf1
143	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
144	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
145	C₆H₆⁺	Benzene cation	c6h6+
146	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
147	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
148	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
149	C₆H₁₂	(E)-hex-3-ene	e3hexene
150	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
151	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
152	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
153	C₅H₅N	E-2,4-pentadienenitrile	bdcn
154	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
155	Li₂CO₃	Lithium Carbonate	li2co3
156	C₄H₄O₂	2(5H)-Furanone	furanone
157	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
158	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
159	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
160	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
161	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
162	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
163	C₅H₁₂O	3-Pentanol	pentan3ol
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	BrF₅	bromine pentafluoride	brf5
170	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
171	C₇H₈	cycloheptatriene	cht
172	C₇H₈	Quadricyclane	qucy
173	C₇H₁₆	3-methylhexane	hex3m
174	C₇H₁₆	heptane	heptane
175	C₆H₇N	2-Methylpyridine	mp
176	N₂O₅	Dinitrogen pentoxide	n2o5
177	C₅H₅NO	2(1H)-Pyridinone	c72762006
178	C₅H₅NO	2(3H)-Pyridinone	c9000048
179	C₅H₅NO	2(5H)-Pyridinone	c9000037
180	C₅H₅NO	2-Pyridinol	c109104
181	C₅H₅NO	3(2H)-Pyridinone	c9000004
182	C₅H₅NO	3(4H)-Pyridinone	c9000026
183	C₅H₅NO	3(6H)-Pyridinone	c9000015
184	C₅H₅NO	3-Pyridinol	c109002
185	C₅H₅NO	4(1H)-Pryidinone	c9000060
186	C₅H₅NO	4(3H)-Pryidinone	c9000059
187	C₅H₅NO	4-Pyridinol	c626642
188	C₆H₆O	2,4-Cyclohexadienone	c24599573
189	C₆H₅SH	Benzenethiol	phsh
190	C₄H₈O₂S	Sulfolane	sulfolane
191	CH(C₂H₃)₃	trivinyl methane	tvm
192	C₆H₁₀O	cyclohexanone	chexo
193	C₆H₁₂O	hexanal	c6h12o
194	CF₃COCl	trifluoroacetyl chloride	cf3cocl
195	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
196	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
197	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
198	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
199	C₆H₅F	Fluorobenzene	bzf
200	CH₃C₆H₄CH₃	meta-xylene	mxylene
201	CH₃C₆H₄CH₃	paraxylene	pxylene
202	C₄O₄^--	squarate dianion	c4o4--
203	C₄H₄N₂O₂	Uracil	uracil
204	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
205	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
206	IF₇	Iodine heptafluoride	if7
207	C₆H₄F₂	metadifluorobenzene	mdfb
208	Fe(CO)₅	Iron pentacarbonyl	ipc
209	Fe(C₅H₅)₂	ferrocene	fecp2
210	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
211	C₁₂H₈	Acenaphthylene	acenaph
212	C₁₄H₁₀	Phenanthrene	phenanthrene
213	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

He₂⁺

helium diatomic cation

he2+

Cu^-

Copper atom anion

cu-

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

AlH

aluminum monohydride

alh

AlH₂

aluminum dihydride

alh2

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Chromium atom

Manganese atom

Iodine atom

iodine

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Ne^-

Neon atom anion

ne-

Ar^-

Argon atom anion

ar-

Iron atom

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

Mg₂^-

magnesium diatomic anion

mg2-

Al₂

Aluminum diatomic

al2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

LiO^-

lithium oxide anion

lio-

NaO⁺

sodium oxide cation

nao+

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgS

magnesium sulfide

mgs

ZnS

Zinc sulfide

zns

carbon monosulfide

CSe⁺

Carbon monoselenide cation

cse+

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

KBr

Potassium Bromide

kbr

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

BCl

boron monochloride

bcl

CCl

carbon monochloride

ccl

NCl^-

nitrogen monochloride anion

ncl-

phosphorus monofluoride

PCl

phosphorus chloride

pcl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

ClF^-

clorine monofluoride anion

clf-

BrF⁺

bromine fluoride cation

brf+

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

FHF

Hydrogen difluoride

fhf

CH₃I

methyl iodide

ch3i

Zn(CH₃)₂

dimethyl zinc

dmz

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

BO₂

Boron dioxide

bo2

O₃⁺

Ozone cation

o3+

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

HNO₂⁺

nitrous acid cation

hno2+

CH₃CO

Acetyl radical

ch3co

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

ZnCl₂

Zinc dichloride

zncl2

CH₂CHF⁺

fluoroethene cation

ch2chf+

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₃H₇N

Azetidine

azet

As(CH₃)₃

trimethyl arsine

tmas

Li₂O₂

dilithium dioxide

li2o2

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₂H₃NO

Nitrosoethylene

c2h3no

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

100

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

101

HCOOHH₂O

Formic acid water dimer

hcoohh2o

102

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

103

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

104

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

105

Na₂F₂

Sodium Fluoride Dimer

na2f2

106

AlBr₃

Aluminum Bromide

albr3

107

ClO₃

Chlorine trioxide

clo3

108

BrO₃^-

Bromate anion

bro3-

109

AsBr₃

Arsenic tribromide

asbr3

110

BrF₃

Bromine trifluoride

brf3

111

CHCl₂I

dichloroiodomethane

chcl2i

112

CHBr₃

bromoform

chbr3

113

CHI₃

Iodoform

chi3

114

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

115

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

116

CH₂CFCH₃

2-fluoropropene

2fpro

117

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

118

C₅H₇

1,3-pentadienyl radical

pdyl

119

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

120

C₂H₃N₃

1H-1,2,4-Triazole

c288880

121

C₄H₅N

2H-pyrrole

pyrrole2

122

C₄H₅N

3H-pyrrole

pyrrole3

123

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

124

C₃H₆N₂

3-Aminopropionitrile

c151188

125

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

126

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

127

C₄H₄O⁺

Furan cation

furan+

128

C₄H₈O

Furan, tetrahydro-

thf

129

C₄H₁₀O⁺

1-Butanol cation

butanol1+

130

CCl₄⁺

Carbon tetrachloride cation

ccl4+

131

CF₃I

trifluoroiodomethane

cf3i

132

CBr₃I

tribromoiododmethane

cbr3i

133

GeBr₄

Germanium tetrabromide

gebr4

134

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

135

CHClCCHCl

1,3-dichloroallene

chclcchcl

136

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

137

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

138

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

139

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

140

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

141

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

142

C₄H₉F

1-fluorobutane

butaf1

143

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

144

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

145

C₆H₆⁺

Benzene cation

c6h6+

146

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

147

C₆H₈

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

c30830207

148

C₆H₁₂

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

dmcb12t

149

C₆H₁₂

(E)-hex-3-ene

e3hexene

150

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

151

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

152

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

153

C₅H₅N

E-2,4-pentadienenitrile

bdcn

154

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

155

Li₂CO₃

Lithium Carbonate

li2co3

156

C₄H₄O₂

2(5H)-Furanone

furanone

157

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

158

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

159

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

160

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

161

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

162

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

163

C₅H₁₂O

3-Pentanol

pentan3ol

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

BrF₅

bromine pentafluoride

brf5

170

C₄H₈Cl₂

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

c2211678

171

C₇H₈

cycloheptatriene

cht

172

C₇H₈

Quadricyclane

qucy

173

C₇H₁₆

3-methylhexane

hex3m

174

C₇H₁₆

heptane

175

C₆H₇N

2-Methylpyridine

176

N₂O₅

Dinitrogen pentoxide

n2o5

177

C₅H₅NO

2(1H)-Pyridinone

c72762006

178

C₅H₅NO

2(3H)-Pyridinone

c9000048

179

C₅H₅NO

2(5H)-Pyridinone

c9000037

180

C₅H₅NO

2-Pyridinol

c109104

181

C₅H₅NO

3(2H)-Pyridinone

c9000004

182

C₅H₅NO

3(4H)-Pyridinone

c9000026

183

C₅H₅NO

3(6H)-Pyridinone

c9000015

184

C₅H₅NO

3-Pyridinol

c109002

185

C₅H₅NO

4(1H)-Pryidinone

c9000060

186

C₅H₅NO

4(3H)-Pryidinone

c9000059

187

C₅H₅NO

4-Pyridinol

c626642

188

C₆H₆O

2,4-Cyclohexadienone

c24599573

189

C₆H₅SH

Benzenethiol

phsh

190

C₄H₈O₂S

Sulfolane

sulfolane

191

CH(C₂H₃)₃

trivinyl methane

tvm

192

C₆H₁₀O

cyclohexanone

chexo

193

C₆H₁₂O

hexanal

c6h12o

194

CF₃COCl

trifluoroacetyl chloride

cf3cocl

195

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

196

CF₃CHCl₂

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

cf3chcl2

197

CHCl₂CClF₂

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

chcl2cclf2

198

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

199

C₆H₅F

Fluorobenzene

bzf

200

CH₃C₆H₄CH₃

meta-xylene

mxylene

201

CH₃C₆H₄CH₃

paraxylene

pxylene

202

C₄O₄^--

squarate dianion

c4o4--

203

C₄H₄N₂O₂

Uracil

uracil

204

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

205

CF₃CCl₃

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

cf3ccl3

206

IF₇

Iodine heptafluoride

if7

207

C₆H₄F₂

metadifluorobenzene

mdfb

208

Fe(CO)₅

Iron pentacarbonyl

ipc

209

Fe(C₅H₅)₂

ferrocene

fecp2

210

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

211

C₁₂H₈

Acenaphthylene

acenaph

212

C₁₄H₁₀

Phenanthrene

phenanthrene

213

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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