CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYP /aug-cc-pVDZ

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He⁺	Helium atom cation	²S	K_h
12	HeH⁺	Helium hydride cation	¹Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
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	LiH	Lithium Hydride	¹Σ	C_∞v
21	LiH^-	lithium hydride anion	²Σ	C_∞v
22	LiH⁺	lithium hydride cation	²Σ	C_∞v
23	NaH	sodium hydride	¹Σ	C_∞v
24	NaH^-	sodium hydride anion	²Σ	C_∞v
25	NaH⁺	sodium hydride cation	²Σ	C_∞v
26	Be	Beryllium atom	¹S	K_h
27	Be^-	Beryllium atom anion	²P	K_h
28	Be⁺	Beryllium atom cation	²S	K_h
29	Mg	Magnesium atom	¹S	K_h
30	Mg^-	Magnesium atom anion	²P	K_h
31	Mg⁺	Magnesium atom cation	²S	K_h
32	BeH	beryllium monohydride	²Σ	C_∞v
33	BeH^-	berylium monohydride anion	¹Σ	C_∞v
34	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
35	MgH	magnesium monohydride	²Σ	C_∞v
36	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
37	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
38	TiH	Titanium monohydride	⁴Φ	C_∞v
39	ZnH⁺	Zinc, protonated
40	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
41	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
42	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
43	BeH₂⁺	Beryllium dihydride cation
44	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
45	B	Boron atom	²P	K_h
46	B	Boron atom	⁴P	K_h
47	B^-	Boron atom anion	³P	K_h
48	B⁺	Boron atom cation	¹S	K_h
49	Al	Aluminum atom	²P	K_h
50	Al^-	Aluminum atom anion	³P	K_h
51	Al⁺	Aluminum atom cation	¹S	K_h
52	Sc	Scandium atom	²D	K_h
53	Sc⁺	Scandium cation	³D	K_h
54	Ga	Gallium atom	²P
55	Ga^-	Gallium atom anion	³P	O_h
56	Ga⁺	Gallium atom cation	¹S
57	BH	Boron monohydride	¹Σ	C_∞v
58	BH	Boron monohydride	³Π	C_∞v
59	BH^-	boron monohydride anion	²Π	C_∞v
60	BH^-	boron monohydride anion	⁴Σ	C_∞v
61	BH⁺	boron monohydride cation	²Σ	C_∞v
62	AlH	aluminum monohydride	¹Σ	C_∞v
63	AlH^-	aluminum monohydride anion	²Π	C_∞v
64	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
65	ScH	Scandium monohydride	¹Σ	C_∞v
66	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
67	GaH	Gallium monohydride	¹Σ	C_∞v
68	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
69	BH₂	boron dihydride	²A₁	C_2v
70	BH₂^-	boron dihydride anion	³B₁	C_2v
71	BH₂^-	boron dihydride anion	¹A₁	C_2v
72	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
73	AlH₂	aluminum dihydride	²A₁	C_2v
74	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
75	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
76	BH₃	boron trihydride	¹A₁^'	D_3h
77	BH₃^-	boron trihydride anion	²A₂^"	D_3h
78	BH₃⁺	boron trihydride cation	²E^'	D_3h
79	BH₃⁺	boron trihydride cation	²B₂	C_2v
80	BH₃⁺	boron trihydride cation		C_2v
81	AlH₃	aluminum trihydride	¹A₁^'	D_3h
82	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
83	AlH₃^-	aluminum trihydride anion		C_3v
84	AlH₃⁺	aluminum trihydride cation	²E	D_3h
85	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
86	ScH₃	Scandium trihydride	¹A₁^'	D_3h
87	ScH₃	Scandium trihydride	¹A₁	C_3v
88	GaH₃	Gallium trihydride	¹A₁^'	D_3h
89	BH₄	borohydride	²B₂	C_2v
90	BH₄^-	borohydride anion	¹A₁	T_d
91	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
92	C	Carbon atom	³P₀	K_h
93	C	Carbon atom	³P₁	K_h
94	C^-	Carbon atom anion	⁴S	K_h
95	C^-	Carbon atom anion	²D	K_h
96	C⁺	Carbon atom cation	²P	K_h
97	Si	Silicon atom	³P	K_h
98	Si	Silicon atom	¹S	K_h
99	Si^-	Silicon atom anion	⁴S	K_h
100	Si⁺	Silicon atom cation	²P	K_h
101	Ge	Germanium atom	³P	K_h
102	Ge^-	Germanium anion	⁴S	K_h
103	Ge⁺	Germanium cation	²P	K_h
104	CH	Methylidyne	²Π_1/2	C_∞v
105	CH	Methylidyne	⁴Σ^-	C_∞v
106	CH^-	methylidyne anion	³Σ	C_∞v
107	CH⁺	Methylidyne cation	¹Σ	C_∞v
108	SiH	Silylidyne	²Π	C_∞v
109	SiH^-	silicon monohydride anion	³Σ	C_∞v
110	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
111	GeH	germylidene	²Π	C_∞v
112	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
113	CH₂	Methylene	³B₁	C_2v
114	CH₂	Methylene	³Σ_G	D_∞h
115	CH₂	Methylene	¹A₁	C_2v
116	CH₂^-	methylene anion	²B₁	C_2v
117	CH₂⁺	methylene cation	²A₁	C_2v
118	CH₂⁺	methylene cation	²Π	D_∞h
119	SiH₂	silicon dihydride	¹A₁	C_2v
120	SiH₂	silicon dihydride	³B₁	C_2v
121	SiH₂^-	silicon dihydride anion	²B₁	C_2v
122	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
123	GeH₂	germylene	¹A₁	C_2v
124	GeH₂^-	germylene anion	²B₁	C_2v
125	CH₃	Methyl radical	²A₁	D_3h
126	CH₃^-	methyl anion	¹A₁	C_3v
127	CH₃⁺	methyl cation	¹A₁^'	D_3h
128	SiH₃	Silyl radical	²A₁	C_3v
129	SiH₃^-	Silyl anion	¹A₁	C_3v
130	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
131	GeH₃	Germyl radical	²A₁	C_3v
132	GeH₃⁺	germyl cation	¹A₁^'	D_3h
133	CD₄	methane-d4	¹A₁	T_d
134	CH₂D₂	methane-d2	¹A₁	C_2v
135	CH₃D	methane-d	¹A₁	C_3v
136	CH₄	Methane	¹A₁	T_d
137	CH₄^-	Methane anion	²A₁	T_d
138	CH₄⁺	Methane cation	²B₁	C_2v
139	CH₄⁺	Methane cation	²T₂	T_d
140	CH₄⁺	Methane cation	²B₂	D_2d
141	CHD₃	methane-d3	¹A₁	C_3v
142	SiH₂D₂	silane-d2
143	SiH₄	Silane	¹A₁	T_d
144	GeH₄	Germane	¹A₁	T_d
145	SiH₅⁺	Silane, protonated
146	N	Nitrogen atom	⁴S	K_h
147	N^-	Nitrogen atom anion	³S	K_h
148	N⁺	Nitrogen atom cation	³P	K_h
149	P	Phosphorus atom	⁴S	K_h
150	P^-	Phosphorus atom anion	³P	K_h
151	P⁺	Phosphorus atom cation	³P	K_h
152	V	Vanadium atom	⁴F	K_h
153	V⁺	Vanadium atom cation	⁵D	K_h
154	As	Arsenic atomic	⁴S	K_h
155	As^-	Arsenic anion	³P	K_h
156	As⁺	Arsenic cation	³P	K_h
157	NH	Imidogen	³Σ^-	C_∞v
158	NH	Imidogen	¹Σ⁺	C_∞v
159	NH^-	Imidogen anion	²Π	C_∞v
160	NH⁺	imidogen cation	²Π	C_∞v
161	PH	phosphorus monohydride	³Σ^-	C_∞v
162	PH	phosphorus monohydride	¹Δ	C_∞v
163	PH^-	phosphorus monohydride anion	²Π	C_∞v
164	PH⁺	phosphorus monohydride cation	²Π	C_∞v
165	AsH	Arsenic monohydride	³Σ	C_∞v
166	AsH	Arsenic monohydride	¹Σ	C_∞v
167	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
168	ND₂	Amidogen-d2	²B₁	C_2v
169	NH₂	Amino radical	²B₁	C_2v
170	NH₂^-	amino anion	¹A₁	C_2v
171	NH₂⁺	Amino cation	³B₁	C_2v
172	NH₂⁺	Amino cation	¹A₁	C_2v
173	PH₂	Phosphino radical	²B₁	C_2v
174	PH₂^-	Phosphino anion	¹A₁	C_2v
175	PH₂⁺	Phosphino cation	¹A₁	C_2v
176	AsH₂	Arsenic dihydride	²A₁	C_2v
177	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
178	ND₃	Ammonia-d3	¹A₁	C_3v
179	NH₃	Ammonia	¹A₁	C_3v
180	NH₃^-	Ammonia anion	²A₁	C_3v
181	NH₃⁺	ammonia cation	²A₂^"	D_3h
182	PH₃	Phosphine	¹A₁	C_3v
183	PH₃⁺	Phosphine cation	²A₁	C_3v
184	AsH₃	Arsine	¹A₁	C_3v
185	AsH₃⁺	Arsine cation	²A₁	C_3v
186	AsH₄⁺	Arsonium
187	NH₄	Ammonium radical
188	NH₄⁺	ammonium cation	¹A₁	T_d
189	PH₄	Phosphoranyl radical
190	PH₄⁺	phosphonium cation
191	O	Oxygen atom	³S	K_h
192	O^-	Oxygen atom anion	²P	K_h
193	O⁺	Oxygen atom cation	⁴S	K_h
194	S	Sulfur atom	³P	K_h
195	S	Sulfur atom
196	S^-	Sulfur atom anion	²P	K_h
197	S⁺	Sulfur atom cation	⁴S	K_h
198	Se	Selenium atom	³P	K_h
199	Se^-	Selenium atom anion	²P	K_h
200	Se⁺	Selenium atom cation	⁴S	K_h
201	DO	Hydroxyl-d	²Π	C_∞v
202	OH	Hydroxyl radical	²Π	C_∞v
203	OH^-	hydroxide anion	¹Σ	C_∞v
204	OH⁺	hydoxyl cation	³Σ	C_∞v
205	OH⁺	hydoxyl cation	¹Σ	C_∞v
206	DS	Mercapto-d	²Π	C_∞v
207	HS	Mercapto radical	²Π	C_∞v
208	HS^-	mercapto anion	¹Σ	C_∞v
209	HS⁺	sulfur monohydride cation	³Σ	C_∞v
210	CrH	Chromium hydride	⁶Σ	C_∞v
211	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
212	HSe	Selenium monohydride	²Π	C_∞v
213	HSe^-	selenium monohydride anion	¹Σ	C_∞v
214	HSe⁺	selenium monohydride cation	³Σ	C_∞v
215	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
216	D₂O	Deuterium oxide	¹A₁	C_2v
217	H₂O	Water	¹A₁	C_2v
218	H₂O^-	water anion	²A₁	C_2v
219	H₂O^-	water anion	²A^'	C_s
220	H₂O⁺	water cation	²B₁	C_2v
221	HDO	Water-d1	¹A₁	C_2v
222	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
223	H₂S	Hydrogen sulfide	¹A₁	C_2v
224	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
225	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
226	H₂Se	Hydrogen selenide	¹A₁	C_2v
227	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
228	H₃O⁺	hydronium cation	¹A₁	C_3v
229	H₃S⁺	Sulfonium cation	¹A₁	C_3v
230	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
231	F	Fluorine atom	²P	K_h
232	F^-	Fluorine atom anion	¹S	K_h
233	F⁺	Fluorine atom cation	³S	K_h
234	F⁺	Fluorine atom cation	¹D	K_h
235	Cl	Chlorine atom	²P	K_h
236	Cl^-	Chlorine atom anion	¹S	K_h
237	Cl⁺	Chlorine atom cation	³P	K_h
238	Cl⁺	Chlorine atom cation	¹D	K_h
239	Br	Bromine atom	²P	K_h
240	Br^-	Bromine atom anion	¹S	K_h
241	Br⁺	Bromine atom cation	³P	K_h
242	DF	Hydrofluoric acid-d	¹Σ	C_∞v
243	HF	Hydrogen fluoride	¹Σ	C_∞v
244	HF^-	hydrogen fluoride anion	²Σ	C_∞v
245	HF⁺	hydrogen fluoride cation	²Π	C_∞v
246	DCl	Hydrochloric acid-d	¹Σ	C_∞v
247	HCl	Hydrogen chloride	¹Σ	C_∞v
248	HCl^-	hydrogen chloride anion	²Σ	C_∞v
249	HCl⁺	hydrogen chloride cation	²Π	C_∞v
250	HBr	hydrogen bromide	¹Σ	C_∞v
251	HBr^-	hydrogen bromide anion	²Σ	C_∞v
252	HBr⁺	hydrogen bromide cation	²Π	C_∞v
253	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
254	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
255	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
256	Ne	Neon atom	¹S	K_h
257	Ne	Neon atom
258	Ne^-	Neon atom anion	²S	K_h
259	Ne⁺	Neon atom cation	²P	K_h
260	Ar	Argon atom	¹S	K_h
261	Ar^-	Argon atom anion	²S	K_h
262	Ar⁺	Argon atom cation	²P	K_h
263	Kr	Krypton atom	¹S	K_h
264	Kr⁺	Krypton cation	²P	K_h
265	HeLi⁺	Helium Lithium cation
266	NeH	neon hydrogen	²Σ	C_∞v
267	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
268	ArH⁺	Argon hydride cation	¹Σ	C_∞v
269	KrH⁺	Protonated Krypton	¹Σ	C_∞v
270	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
271	Li₂	Lithium diatomic	¹Σ_g	D_∞v
272	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
273	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
274	NaLi	lithium sodium	¹Σ	C_∞v
275	NaLi^-	lithium sodium anion	²Σ	C_∞v
276	NaLi⁺	lithium sodium cation	²Σ	C_∞v
277	Na₂	Sodium diatomic	¹Σ_g	D_∞h
278	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
279	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
280	LiBe	Lithium Beryllium	²Σ	C_∞v
281	LiMg	Lithium magnesium	²Σ	C_∞v
282	NaBe	Sodium Beryllium	²Σ	C_∞v
283	NaMg	Sodium Magnesium	²Σ	C_∞v
284	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
285	Be₂	Beryllium diatomic	³Π_g	D_∞h
286	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
287	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
288	BeMg	Beryllium Magnesium	¹Σ	C_∞v
289	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
290	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
291	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
292	LiB	Lithium boride	³Π	C_∞v
293	LiAl	Lithium Aluminum
294	NaAl	Sodium aluminum	¹Σ	C_∞v
295	BeB	Beryllium monoboride	²Π	C_∞v
296	B₂	Boron diatomic	³Σ_g	D_∞h
297	B₂	Boron diatomic	¹Σ_g	D_∞h
298	B₂	Boron diatomic	⁵Σ_u	D_∞h
299	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
300	B₂⁺	Boron diatomic cation	²Π	D_∞h
301	BAl	Boron Aluminum	³Σ	C_∞v
302	Al₂	Aluminum diatomic	³Σ_g	D_∞h
303	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
304	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
305	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
306	BGa	Boron Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	³Σ	C_∞v
308	AlGa	Aluminum Gallium	¹Σ	C_∞v
309	Ga₂	Gallium diatomic	³P_iu
310	HBBH	Diborane(2)	³Σ_G	D_∞h
311	LiBH₄	Lithium borohydride	¹A₁	C_3v
312	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
313	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
314	B₂H₆	Diborane	¹A_g	D_2h
315	B₂H₆⁺	Diborane cation
316	Al₂H₆	dialane	¹A_G	D_2h
317	Ga₂H₆	digallane	¹A_G	D_2h
318	LiC	Lithium Carbide	⁴Σ	C_∞v
319	BeC	Beryllium Carbide	³Σ^-	C_∞v
320	BeC	Beryllium Carbide
321	BC	boron monocarbide	⁴Σ^-	C_∞v
322	BC	boron monocarbide	²Π	C_∞v
323	BC^-	boron monocarbide anion	³Π_u	C_∞v
324	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
325	BC⁺	boron monocarbide cation	³Σ	C_∞v
326	BC⁺	boron monocarbide cation	¹Σ	C_∞v
327	AlC	Aluminum carbide	⁴Σ	C_∞v
328	BSi	Boron silicide	⁴Σ	C_∞v
329	BSi	Boron silicide	²Σ	C_∞v
330	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
331	C₂	Carbon diatomic	³Π_u	D_∞h
332	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
333	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
334	C₂⁺	carbon diatomic cation	²Π	D_∞h
335	SiC	silicon monocarbide	³Σ	C_∞v
336	SiC	silicon monocarbide	¹Σ	C_∞v
337	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
338	SiC⁺	silicon monocarbide cation	²Π	C_∞v
339	Si₂	Silicon diatomic	³Σ_g	D_∞h
340	Si₂	Silicon diatomic	¹Σ_g	D_∞h
341	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
342	Si₂⁺	silcon diatomic cation	²Π	D_∞h
343	GeC	Germanium monocarbide	¹Σ	C_∞v
344	GeC	Germanium monocarbide
345	SiGe	Silicon Germanium
346	Ge₂	Germanium diatomic	³Σ_g	D_∞h
347	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
348	C₂H	Ethynyl radical	²Σ	C_∞v
349	C₂H	Ethynyl radical
350	C₂H^-	Ethynyl anion	¹Σ	C_∞v
351	C₂H⁺	Ethynyl cation	³Π	C_∞v
352	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
353	C₂H₂	Acetylene	¹Σ_g	D_∞h
354	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
355	C₂H₂⁺	acetylene cation
356	CCH₂	vinylidene	¹A₁	C_2v
357	CCH₂	vinylidene	³B₂	C_2v
358	H₂CC^-	vinylidene anion
359	HCCH^-	acetylene anion
360	HCCH^-	acetylene anion
361	Si₂H₂	disilyne
362	Si₂H₂	disilyne
363	Si₂H₂	disilyne
364	Si₂H₂	disilyne
365	CH₃Li	methyl lithium	¹A₁	C_3v
366	CH₂BH	methyleneborane	¹A₁	C_2v
367	C₂H₃	vinyl	²A^'	C_s
368	C₂H₃^-	vinyl anion	¹A^'	C_s
369	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
370	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
371	C₂H₄	Ethylene	¹A_g	D_2h
372	C₂H₄^-	Ethylene anion	²B_2g	D_2h
373	C₂H₄^-	Ethylene anion	²A_g	C_2h
374	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
375	C₂H₄⁺	Ethylene cation	²B₃	D₂
376	CH₃CH	methylmethylene	³A^"	C_s
377	CH₂SiH₂	silaethylene	¹A₁	C_2v
378	Si₂H₄	Disilene
379	Si₂H₄	Disilene
380	Si₂H₄	Disilene
381	CH₃BH₂	methylborane	¹A^'	C_s
382	C₂H₅	Ethyl radical	²A^'	C_s
383	C₂H₅^-	Ethyl anion	¹A^'	C_s
384	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
385	C₂H₆	Ethane	¹A_1g	D_3d
386	C₂H₆	Ethane	¹A₁^'	D_3h
387	C₂H₆⁺	ethane cation	²B_g	C_2h
388	C₂H₆⁺	ethane cation	²A_g	C_i
389	CH₃SiH₃	methyl silane	¹A₁	C₃
390	Si₂H₆	disilane	¹E_u	D_3d
391	GeH₃CH₃	methyl germane	¹A₁	C_3v
392	C₂H₇⁺	Ethane, protonated	¹A	C₂
393	LiN	Lithium Nitride	³Σ	C_∞v
394	LiN	Lithium Nitride	¹Σ	C_∞v
395	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
396	LiP	Lithium monophosphide
397	LiP	Lithium monophosphide
398	BeN	Beryllium mononitride	⁴Σ	C_∞v
399	BeN	Beryllium mononitride	²Π	C_∞v
400	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
401	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
402	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
403	MgN	Magnesium Nitride
404	MgN	Magnesium Nitride
405	BN^-	boron nitride anion	²Σ	C_∞v
406	AlN^-	aluminum mononitride anion	²Σ	C_∞v
407	AlN⁺	aluminum mononitride cation	²Π	C_∞v
408	BP	Boron monophosphide	³Π	C_∞v
409	BP	Boron monophosphide	¹Σ	C_∞v
410	AlP	Aluminum monophosphide	³Σ	C_∞v
411	AlP	Aluminum monophosphide	³Π	C_∞v
412	AlP	Aluminum monophosphide	¹Σ	C_∞v
413	GaN	Gallium mononitride	³Π	C_∞v
414	GaN	Gallium mononitride	¹Σ	C_∞v
415	GaP	Gallium monophosphide	³Σ	C_∞v
416	GaP	Gallium monophosphide	¹Σ	C_∞v
417	GaAs	Gallium arsenide	³Π
418	GaAs	Gallium arsenide	¹Σ
419	BN	boron nitride	³Π	C_∞v
420	BN	boron nitride	¹Σ	C_∞v
421	BN⁺	boron nitride cation	²Π	C_∞v
422	AlN	Aluminum nitride	³Π_i	C_∞v
423	AlN	Aluminum nitride	¹Σ	C_∞v
424	CN	Cyano radical	²Σ	C_∞v
425	CN^-	cyanide anion	¹Σ	C_∞v
426	CN⁺	Cyano cation	¹Σ	C_∞v
427	CP	Carbon monophosphide	²Σ	C_∞v
428	CP^-	carbon monophosphide anion	¹Σ	C_∞v
429	CP⁺	carbon monophosphide cation	³Σ	C_∞v
430	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
431	SiN	Silicon nitride	²Σ	C_∞v
432	SiN^-	silicon mononitride anion	¹Σ	C_∞v
433	SiN⁺	silicon mononitride cation	³Π	C_∞v
434	SiP	Silicon monophosphide	²Π	C_∞v
435	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
436	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
437	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
438	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
439	N₂	Nitrogen diatomic
440	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
441	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
442	PN	Phosphorus mononitride	¹Σ	C_∞v
443	PN^-	phosphorus nitride anion	²Π	C_∞v
444	PN⁺	phosphorus nitride cation	²Π	C_∞v
445	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
446	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
447	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
448	AsN	Arsenic mononitride	¹Σ	C_∞v
449	AsP	Arsenic monophosphide	¹Σ	C_∞v
450	As₂	Arsenic diatomic	¹Σ_g	D_∞h
451	HNB	hydrogen nitrogen boron	²Σ	C_∞v
452	HNC	hydrogen isocyanide	¹Σ	C_∞v
453	HCN	Hydrogen cyanide	¹Σ	C_∞v
454	HCN^-	Hydrogen cyanide anion	²A^'	C_s
455	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
456	HNC⁺	hydrogen isocyanide cation
457	HCP	Phosphaethyne	¹Σ	C_∞v
458	HCP⁺	Phosphaethyne cation
459	NNH	Dinitrogen monohydride	²A^'	C_s
460	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
461	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
462	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
463	LiNH₂	lithium amide
464	HBNH	Boranimine	¹Σ	C_∞v
465	CNH₂	Aminomethylidyne radical	²B₂	C_2v
466	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
467	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
468	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
469	HCNH	methyleneazane	²A^'	CS cis
470	HCNH	methyleneazane	²A^'	CS trans
471	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
472	H₂NN	Isodiazene
473	N₂H₂	(E)-diazene	¹A_g	C_2h
474	N₂H₂	(Z)-Diazene	¹A₁	C_2v
475	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
476	CH₂NH	Methanimine	¹A^'	C_s
477	CH₂NH⁺	Methanimine cation
478	CHNH₂	aminomethylene
479	CHNH₂⁺	Aminocarbene cation
480	CH₂PH	Phosphaethene	¹A^'	C_s
481	BH₂NH₂	Boranamine
482	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
483	N₂H₄	Hydrazine	¹A	C₂
484	N₂H₄⁺	hydrazine cation	²A_G	C_2h
485	P₂H₄	Diphosphine	¹A	C₂
486	CH₃NH₂	methyl amine	¹A^'	C_s
487	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
488	CH₃PH₂	Methyl phosphine	¹A^'	C_s
489	SiH₃NH₂	Silane, amino
490	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
491	BH₃PH₃	borane phosphine
492	BH₃NH₃	borane ammonia	¹A₁	C_3v
493	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
494	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
495	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
496	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
497	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
498	N₂H₇⁺	ammonia ammonium dimer
499	LiO	lithium oxide	²Σ	C_∞v
500	LiO^-	lithium oxide anion	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

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

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

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

TiH

Titanium monohydride

⁴Φ

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

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

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

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

100

Si⁺

Silicon atom cation

²P

K_h

101

Germanium atom

³P

K_h

102

Ge^-

Germanium anion

⁴S

K_h

103

Ge⁺

Germanium cation

²P

K_h

104

Methylidyne

²Π_1/2

C_∞v

105

Methylidyne

⁴Σ^-

C_∞v

106

CH^-

methylidyne anion

³Σ

C_∞v

107

CH⁺

Methylidyne cation

¹Σ

C_∞v

108

SiH

Silylidyne

²Π

C_∞v

109

SiH^-

silicon monohydride anion

³Σ

C_∞v

110

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

111

GeH

germylidene

²Π

C_∞v

112

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

113

CH₂

Methylene

³B₁

C_2v

114

CH₂

Methylene

³Σ_G

D_∞h

115

CH₂

Methylene

¹A₁

C_2v

116

CH₂^-

methylene anion

²B₁

C_2v

117

CH₂⁺

methylene cation

²A₁

C_2v

118

CH₂⁺

methylene cation

²Π

D_∞h

119

SiH₂

silicon dihydride

¹A₁

C_2v

120

SiH₂

silicon dihydride

³B₁

C_2v

121

SiH₂^-

silicon dihydride anion

²B₁

C_2v

122

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

123

GeH₂

germylene

¹A₁

C_2v

124

GeH₂^-

germylene anion

²B₁

C_2v

125

CH₃

Methyl radical

²A₁

D_3h

126

CH₃^-

methyl anion

¹A₁

C_3v

127

CH₃⁺

methyl cation

¹A₁^'

D_3h

128

SiH₃

Silyl radical

²A₁

C_3v

129

SiH₃^-

Silyl anion

¹A₁

C_3v

130

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

131

GeH₃

Germyl radical

²A₁

C_3v

132

GeH₃⁺

germyl cation

¹A₁^'

D_3h

133

CD₄

methane-d4

¹A₁

T_d

134

CH₂D₂

methane-d2

¹A₁

C_2v

135

CH₃D

methane-d

¹A₁

C_3v

136

CH₄

Methane

¹A₁

T_d

137

CH₄^-

Methane anion

²A₁

T_d

138

CH₄⁺

Methane cation

²B₁

C_2v

139

CH₄⁺

Methane cation

²T₂

T_d

140

CH₄⁺

Methane cation

²B₂

D_2d

141

CHD₃

methane-d3

¹A₁

C_3v

142

SiH₂D₂

silane-d2

143

SiH₄

Silane

¹A₁

T_d

144

GeH₄

Germane

¹A₁

T_d

145

SiH₅⁺

Silane, protonated

146

Nitrogen atom

⁴S

K_h

147

N^-

Nitrogen atom anion

³S

K_h

148

N⁺

Nitrogen atom cation

³P

K_h

149

Phosphorus atom

⁴S

K_h

150

P^-

Phosphorus atom anion

³P

K_h

151

P⁺

Phosphorus atom cation

³P

K_h

152

Vanadium atom

⁴F

K_h

153

V⁺

Vanadium atom cation

⁵D

K_h

154

Arsenic atomic

⁴S

K_h

155

As^-

Arsenic anion

³P

K_h

156

As⁺

Arsenic cation

³P

K_h

157

Imidogen

³Σ^-

C_∞v

158

Imidogen

¹Σ⁺

C_∞v

159

NH^-

Imidogen anion

²Π

C_∞v

160

NH⁺

imidogen cation

²Π

C_∞v

161

phosphorus monohydride

³Σ^-

C_∞v

162

phosphorus monohydride

¹Δ

C_∞v

163

PH^-

phosphorus monohydride anion

²Π

C_∞v

164

PH⁺

phosphorus monohydride cation

²Π

C_∞v

165

AsH

Arsenic monohydride

³Σ

C_∞v

166

AsH

Arsenic monohydride

¹Σ

C_∞v

167

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

168

ND₂

Amidogen-d2

²B₁

C_2v

169

NH₂

Amino radical

²B₁

C_2v

170

NH₂^-

amino anion

¹A₁

C_2v

171

NH₂⁺

Amino cation

³B₁

C_2v

172

NH₂⁺

Amino cation

¹A₁

C_2v

173

PH₂

Phosphino radical

²B₁

C_2v

174

PH₂^-

Phosphino anion

¹A₁

C_2v

175

PH₂⁺

Phosphino cation

¹A₁

C_2v

176

AsH₂

Arsenic dihydride

²A₁

C_2v

177

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

178

ND₃

Ammonia-d3

¹A₁

C_3v

179

NH₃

Ammonia

¹A₁

C_3v

180

NH₃^-

Ammonia anion

²A₁

C_3v

181

NH₃⁺

ammonia cation

²A₂^"

D_3h

182

PH₃

Phosphine

¹A₁

C_3v

183

PH₃⁺

Phosphine cation

²A₁

C_3v

184

AsH₃

Arsine

¹A₁

C_3v

185

AsH₃⁺

Arsine cation

²A₁

C_3v

186

AsH₄⁺

Arsonium

187

NH₄

Ammonium radical

188

NH₄⁺

ammonium cation

¹A₁

T_d

189

PH₄

Phosphoranyl radical

190

PH₄⁺

phosphonium cation

191

Oxygen atom

³S

K_h

192

O^-

Oxygen atom anion

²P

K_h

193

O⁺

Oxygen atom cation

⁴S

K_h

194

Sulfur atom

³P

K_h

195

Sulfur atom

196

S^-

Sulfur atom anion

²P

K_h

197

S⁺

Sulfur atom cation

⁴S

K_h

198

Selenium atom

³P

K_h

199

Se^-

Selenium atom anion

²P

K_h

200

Se⁺

Selenium atom cation

⁴S

K_h

201

Hydroxyl-d

²Π

C_∞v

202

Hydroxyl radical

²Π

C_∞v

203

OH^-

hydroxide anion

¹Σ

C_∞v

204

OH⁺

hydoxyl cation

³Σ

C_∞v

205

OH⁺

hydoxyl cation

¹Σ

C_∞v

206

Mercapto-d

²Π

C_∞v

207

Mercapto radical

²Π

C_∞v

208

HS^-

mercapto anion

¹Σ

C_∞v

209

HS⁺

sulfur monohydride cation

³Σ

C_∞v

210

CrH

Chromium hydride

⁶Σ

C_∞v

211

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

212

HSe

Selenium monohydride

²Π

C_∞v

213

HSe^-

selenium monohydride anion

¹Σ

C_∞v

214

HSe⁺

selenium monohydride cation

³Σ

C_∞v

215

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

216

D₂O

Deuterium oxide

¹A₁

C_2v

217

H₂O

Water

¹A₁

C_2v

218

H₂O^-

water anion

²A₁

C_2v

219

H₂O^-

water anion

²A^'

C_s

220

H₂O⁺

water cation

²B₁

C_2v

221

HDO

Water-d1

¹A₁

C_2v

222

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

223

H₂S

Hydrogen sulfide

¹A₁

C_2v

224

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

225

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

226

H₂Se

Hydrogen selenide

¹A₁

C_2v

227

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

228

H₃O⁺

hydronium cation

¹A₁

C_3v

229

H₃S⁺

Sulfonium cation

¹A₁

C_3v

230

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

231

Fluorine atom

²P

K_h

232

F^-

Fluorine atom anion

¹S

K_h

233

F⁺

Fluorine atom cation

³S

K_h

234

F⁺

Fluorine atom cation

¹D

K_h

235

Chlorine atom

²P

K_h

236

Cl^-

Chlorine atom anion

¹S

K_h

237

Cl⁺

Chlorine atom cation

³P

K_h

238

Cl⁺

Chlorine atom cation

¹D

K_h

239

Bromine atom

²P

K_h

240

Br^-

Bromine atom anion

¹S

K_h

241

Br⁺

Bromine atom cation

³P

K_h

242

Hydrofluoric acid-d

¹Σ

C_∞v

243

Hydrogen fluoride

¹Σ

C_∞v

244

HF^-

hydrogen fluoride anion

²Σ

C_∞v

245

HF⁺

hydrogen fluoride cation

²Π

C_∞v

246

DCl

Hydrochloric acid-d

¹Σ

C_∞v

247

HCl

Hydrogen chloride

¹Σ

C_∞v

248

HCl^-

hydrogen chloride anion

²Σ

C_∞v

249

HCl⁺

hydrogen chloride cation

²Π

C_∞v

250

HBr

hydrogen bromide

¹Σ

C_∞v

251

HBr^-

hydrogen bromide anion

²Σ

C_∞v

252

HBr⁺

hydrogen bromide cation

²Π

C_∞v

253

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

254

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

255

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

256

Neon atom

¹S

K_h

257

Neon atom

258

Ne^-

Neon atom anion

²S

K_h

259

Ne⁺

Neon atom cation

²P

K_h

260

Argon atom

¹S

K_h

261

Ar^-

Argon atom anion

²S

K_h

262

Ar⁺

Argon atom cation

²P

K_h

263

Krypton atom

¹S

K_h

264

Kr⁺

Krypton cation

²P

K_h

265

HeLi⁺

Helium Lithium cation

266

NeH

neon hydrogen

²Σ

C_∞v

267

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

268

ArH⁺

Argon hydride cation

¹Σ

C_∞v

269

KrH⁺

Protonated Krypton

¹Σ

C_∞v

270

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

271

Li₂

Lithium diatomic

¹Σ_g

D_∞v

272

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

273

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

274

NaLi

lithium sodium

¹Σ

C_∞v

275

NaLi^-

lithium sodium anion

²Σ

C_∞v

276

NaLi⁺

lithium sodium cation

²Σ

C_∞v

277

Na₂

Sodium diatomic

¹Σ_g

D_∞h

278

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

279

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

280

LiBe

Lithium Beryllium

²Σ

C_∞v

281

LiMg

Lithium magnesium

²Σ

C_∞v

282

NaBe

Sodium Beryllium

²Σ

C_∞v

283

NaMg

Sodium Magnesium

²Σ

C_∞v

284

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

285

Be₂

Beryllium diatomic

³Π_g

D_∞h

286

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

287

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

288

BeMg

Beryllium Magnesium

¹Σ

C_∞v

289

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

290

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

291

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

292

LiB

Lithium boride

³Π

C_∞v

293

LiAl

Lithium Aluminum

294

NaAl

Sodium aluminum

¹Σ

C_∞v

295

BeB

Beryllium monoboride

²Π

C_∞v

296

B₂

Boron diatomic

³Σ_g

D_∞h

297

B₂

Boron diatomic

¹Σ_g

D_∞h

298

B₂

Boron diatomic

⁵Σ_u

D_∞h

299

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

300

B₂⁺

Boron diatomic cation

²Π

D_∞h

301

BAl

Boron Aluminum

³Σ

C_∞v

302

Al₂

Aluminum diatomic

³Σ_g

D_∞h

303

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

304

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

305

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

306

BGa

Boron Gallium

³Σ

C_∞v

307

AlGa

Aluminum Gallium

³Σ

C_∞v

308

AlGa

Aluminum Gallium

¹Σ

C_∞v

309

Ga₂

Gallium diatomic

³P_iu

310

HBBH

Diborane(2)

³Σ_G

D_∞h

311

LiBH₄

Lithium borohydride

¹A₁

C_3v

312

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

313

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

314

B₂H₆

Diborane

¹A_g

D_2h

315

B₂H₆⁺

Diborane cation

316

Al₂H₆

dialane

¹A_G

D_2h

317

Ga₂H₆

digallane

¹A_G

D_2h

318

LiC

Lithium Carbide

⁴Σ

C_∞v

319

BeC

Beryllium Carbide

³Σ^-

C_∞v

320

BeC

Beryllium Carbide

321

boron monocarbide

⁴Σ^-

C_∞v

322

boron monocarbide

²Π

C_∞v

323

BC^-

boron monocarbide anion

³Π_u

C_∞v

324

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

325

BC⁺

boron monocarbide cation

³Σ

C_∞v

326

BC⁺

boron monocarbide cation

¹Σ

C_∞v

327

AlC

Aluminum carbide

⁴Σ

C_∞v

328

BSi

Boron silicide

⁴Σ

C_∞v

329

BSi

Boron silicide

²Σ

C_∞v

330

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

331

C₂

Carbon diatomic

³Π_u

D_∞h

332

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

333

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

334

C₂⁺

carbon diatomic cation

²Π

D_∞h

335

SiC

silicon monocarbide

³Σ

C_∞v

336

SiC

silicon monocarbide

¹Σ

C_∞v

337

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

338

SiC⁺

silicon monocarbide cation

²Π

C_∞v

339

Si₂

Silicon diatomic

³Σ_g

D_∞h

340

Si₂

Silicon diatomic

¹Σ_g

D_∞h

341

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

342

Si₂⁺

silcon diatomic cation

²Π

D_∞h

343

GeC

Germanium monocarbide

¹Σ

C_∞v

344

GeC

Germanium monocarbide

345

SiGe

Silicon Germanium

346

Ge₂

Germanium diatomic

³Σ_g

D_∞h

347

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

348

C₂H

Ethynyl radical

²Σ

C_∞v

349

C₂H

Ethynyl radical

350

C₂H^-

Ethynyl anion

¹Σ

C_∞v

351

C₂H⁺

Ethynyl cation

³Π

C_∞v

352

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

353

C₂H₂

Acetylene

¹Σ_g

D_∞h

354

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

355

C₂H₂⁺

acetylene cation

356

CCH₂

vinylidene

¹A₁

C_2v

357

CCH₂

vinylidene

³B₂

C_2v

358

H₂CC^-

vinylidene anion

359

HCCH^-

acetylene anion

360

HCCH^-

acetylene anion

361

Si₂H₂

disilyne

362

Si₂H₂

disilyne

363

Si₂H₂

disilyne

364

Si₂H₂

disilyne

365

CH₃Li

methyl lithium

¹A₁

C_3v

366

CH₂BH

methyleneborane

¹A₁

C_2v

367

C₂H₃

vinyl

²A^'

C_s

368

C₂H₃^-

vinyl anion

¹A^'

C_s

369

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

370

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

371

C₂H₄

Ethylene

¹A_g

D_2h

372

C₂H₄^-

Ethylene anion

²B_2g

D_2h

373

C₂H₄^-

Ethylene anion

²A_g

C_2h

374

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

375

C₂H₄⁺

Ethylene cation

²B₃

D₂

376

CH₃CH

methylmethylene

³A^"

C_s

377

CH₂SiH₂

silaethylene

¹A₁

C_2v

378

Si₂H₄

Disilene

379

Si₂H₄

Disilene

380

Si₂H₄

Disilene

381

CH₃BH₂

methylborane

¹A^'

C_s

382

C₂H₅

Ethyl radical

²A^'

C_s

383

C₂H₅^-

Ethyl anion

¹A^'

C_s

384

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

385

C₂H₆

Ethane

¹A_1g

D_3d

386

C₂H₆

Ethane

¹A₁^'

D_3h

387

C₂H₆⁺

ethane cation

²B_g

C_2h

388

C₂H₆⁺

ethane cation

²A_g

C_i

389

CH₃SiH₃

methyl silane

¹A₁

C₃

390

Si₂H₆

disilane

¹E_u

D_3d

391

GeH₃CH₃

methyl germane

¹A₁

C_3v

392

C₂H₇⁺

Ethane, protonated

¹A

C₂

393

LiN

Lithium Nitride

³Σ

C_∞v

394

LiN

Lithium Nitride

¹Σ

C_∞v

395

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

396

LiP

Lithium monophosphide

397

LiP

Lithium monophosphide

398

BeN

Beryllium mononitride

⁴Σ

C_∞v

399

BeN

Beryllium mononitride

²Π

C_∞v

400

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

401

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

402

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

403

MgN

Magnesium Nitride

404

MgN

Magnesium Nitride

405

BN^-

boron nitride anion

²Σ

C_∞v

406

AlN^-

aluminum mononitride anion

²Σ

C_∞v

407

AlN⁺

aluminum mononitride cation

²Π

C_∞v

408

Boron monophosphide

³Π

C_∞v

409

Boron monophosphide

¹Σ

C_∞v

410

AlP

Aluminum monophosphide

³Σ

C_∞v

411

AlP

Aluminum monophosphide

³Π

C_∞v

412

AlP

Aluminum monophosphide

¹Σ

C_∞v

413

GaN

Gallium mononitride

³Π

C_∞v

414

GaN

Gallium mononitride

¹Σ

C_∞v

415

GaP

Gallium monophosphide

³Σ

C_∞v

416

GaP

Gallium monophosphide

¹Σ

C_∞v

417

GaAs

Gallium arsenide

³Π

418

GaAs

Gallium arsenide

¹Σ

419

boron nitride

³Π

C_∞v

420

boron nitride

¹Σ

C_∞v

421

BN⁺

boron nitride cation

²Π

C_∞v

422

AlN

Aluminum nitride

³Π_i

C_∞v

423

AlN

Aluminum nitride

¹Σ

C_∞v

424

Cyano radical

²Σ

C_∞v

425

CN^-

cyanide anion

¹Σ

C_∞v

426

CN⁺

Cyano cation

¹Σ

C_∞v

427

Carbon monophosphide

²Σ

C_∞v

428

CP^-

carbon monophosphide anion

¹Σ

C_∞v

429

CP⁺

carbon monophosphide cation

³Σ

C_∞v

430

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

431

SiN

Silicon nitride

²Σ

C_∞v

432

SiN^-

silicon mononitride anion

¹Σ

C_∞v

433

SiN⁺

silicon mononitride cation

³Π

C_∞v

434

SiP

Silicon monophosphide

²Π

C_∞v

435

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

436

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

437

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

438

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

439

N₂

Nitrogen diatomic

440

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

441

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

442

Phosphorus mononitride

¹Σ

C_∞v

443

PN^-

phosphorus nitride anion

²Π

C_∞v

444

PN⁺

phosphorus nitride cation

²Π

C_∞v

445

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

446

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

447

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

448

AsN

Arsenic mononitride

¹Σ

C_∞v

449

AsP

Arsenic monophosphide

¹Σ

C_∞v

450

As₂

Arsenic diatomic

¹Σ_g

D_∞h

451

HNB

hydrogen nitrogen boron

²Σ

C_∞v

452

HNC

hydrogen isocyanide

¹Σ

C_∞v

453

HCN

Hydrogen cyanide

¹Σ

C_∞v

454

HCN^-

Hydrogen cyanide anion

²A^'

C_s

455

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

456

HNC⁺

hydrogen isocyanide cation

457

HCP

Phosphaethyne

¹Σ

C_∞v

458

HCP⁺

Phosphaethyne cation

459

NNH

Dinitrogen monohydride

²A^'

C_s

460

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

461

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

462

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

463

LiNH₂

lithium amide

464

HBNH

Boranimine

¹Σ

C_∞v

465

CNH₂

Aminomethylidyne radical

²B₂

C_2v

466

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

467

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

468

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

469

HCNH

methyleneazane

²A^'

CS cis

470

HCNH

methyleneazane

²A^'

CS trans

471

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

472

H₂NN

Isodiazene

473

N₂H₂

(E)-diazene

¹A_g

C_2h

474

N₂H₂

(Z)-Diazene

¹A₁

C_2v

475

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

476

CH₂NH

Methanimine

¹A^'

C_s

477

CH₂NH⁺

Methanimine cation

478

CHNH₂

aminomethylene

479

CHNH₂⁺

Aminocarbene cation

480

CH₂PH

Phosphaethene

¹A^'

C_s

481

BH₂NH₂

Boranamine

482

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

483

N₂H₄

Hydrazine

¹A

C₂

484

N₂H₄⁺

hydrazine cation

²A_G

C_2h

485

P₂H₄

Diphosphine

¹A

C₂

486

CH₃NH₂

methyl amine

¹A^'

C_s

487

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

488

CH₃PH₂

Methyl phosphine

¹A^'

C_s

489

SiH₃NH₂

Silane, amino

490

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

491

BH₃PH₃

borane phosphine

492

BH₃NH₃

borane ammonia

¹A₁

C_3v

493

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

494

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

495

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

496

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

497

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

498

N₂H₇⁺

ammonia ammonium dimer

499

LiO

lithium oxide

²Σ

C_∞v

500

LiO^-

lithium oxide anion

¹Σ

C_∞v

501

LiO^-

lithium oxide anion

³Σ

C_∞v

502

LiO⁺

lithium oxide cation

³Σ

C_∞v

503

LiO⁺

lithium oxide cation

¹Σ

C_∞v

504

LiS

Lithium monosulfide

²Π

C_∞v

505

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

506

NaO

sodium monoxide

²Σ

C_∞v

507

NaO^-

sodium oxide anion

¹Σ

C_∞v

508

NaO⁺

sodium oxide cation

³Σ

C_∞v

509

NaS

Sodium sulfide

²Π

C_∞v

510

LiSe

Lithium monoselenide

511

BeO

beryllium oxide

¹Σ

C_∞v

512

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

513

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

514

MgO^-

magnesium oxide anion

²Σ

C_∞v

515

MgO⁺

magnesium oxide cation

²Π

C_∞v

516

MgS^-

magnesium sulfide anion

²Σ

C_∞v

517

MgS⁺

magnesium sulfide cation

²Π

C_∞v

518

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

519

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

520

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

521

boron monoxide

²Σ

C_∞v

522

BO^-

boron monoxide anion

¹Σ

C_∞v

523

AlO

Aluminum monoxide

²Σ

C_∞v

524

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

525

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

526

boron sulfide

²Σ

C_∞v

527

BS^-

boron monosulfide anion

¹Σ

C_∞v

528

BS⁺

boron monosulfide cation

¹Σ

C_∞v

529

AlS

Aluminum sulfide

²Σ

C_∞v

530

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

531

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

532

ScO

Scandium monoxide

²Σ

C_∞v

533

GaO

Gallium monoxide

²Σ

C_∞v

534

GaS

Gallium monosulfide

535

BO⁺

boron monoxide cation

¹Σ

C_∞v

536

Carbon monoxide

¹Σ

C_∞v

537

Carbon monoxide

³Π

C_∞v

538

CO^-

carbon monoxide anion

²Π

C_∞v

539

CO⁺

carbon monoxide cation

²Σ

C_∞v

540

carbon monosulfide

¹Σ

C_∞v

541

CS^-

carbon monosulfide anion

²Π

C_∞v

542

CS⁺

carbon monosulfide cation

²Σ

C_∞v

543

SiO

Silicon monoxide

¹Σ

C_∞v

544

SiO^-

silicon monoxide anion

²Π

C_∞v

545

SiO⁺

silicon monoxide cation

²Σ

C_∞v

546

SiS

silicon monosulfide

¹Σ

C_∞v

547

SiS^-

silicon monosulfide anion

²Π

C_∞v

548

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

549

TiO

Titanium monoxide

³Δ

C_∞v

550

CSe

Carbon monoselenide

¹Σ

C_∞v

551

CSe^-

Carbon monoselenide anion

²Π

C_∞v

552

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

553

GeO

Germanium monoxide

¹Σ

C_∞v

554

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

555

GeS

Germanium monosulfide

¹Σ

C_∞v

556

SiSe

Silicon Monoselenide

557

SiSe⁺

Silicon Monoselenide cation

558

GeSe

Germanium monoselenide

559

Nitric oxide

²Π

C_∞v

560

NO^-

nitric oxide anion

³Σ

C_∞v

561

NO^-

nitric oxide anion

¹Δ

C_∞v

562

NO⁺

nitric oxide cation

¹Σ

C_∞v

563

Mononitrogen monosulfide

²Π

C_∞v

564

NS^-

nitrogen sulfide anion

³Σ

C_∞v

565

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

566

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

567

Phosphorus monoxide

²Π

C_∞v

568

PO^-

phosphorus monoxide anion

³Σ

C_∞v

569

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

570

phosphorus sulfide

²Σ

C_∞v

571

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

572

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

573

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

574

Vanadium monoxide

⁴Σ^-

575

AsO

Arsenic monoxide

²Π

C_∞v

576

NSe

Nitrogen monoselenide

²Π

C_∞v

577

AsS

Arsenic monosulfide

²Π

C_∞v

578

PSe

Phosphorus monoselenide

²Π

C_∞v

579

AsSe

Arsenic monoselenide

²Π

C_∞v

580

O₂

Oxygen diatomic

³Σ_g

D_∞h

581

O₂

Oxygen diatomic

¹Δ_g

D_∞h

582

O₂^-

oxygen diatomic anion

²Π

D_∞h

583

O₂^--

dioxygen dianion

584

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

585

Sulfur monoxide

³Σ

C_∞v

586

Sulfur monoxide

¹Σ

C_∞v

587

SO^-

sulfur monoxide anion

²Π

C_∞v

588

SO⁺

sulfur monoxide cation

²Π

C_∞v

589

S₂

Sulfur diatomic

³Σ_g

D_∞h

590

S₂

Sulfur diatomic

¹Σ

D_∞h

591

S₂^-

sulfur diatomic anion

²Π

D_∞h

592

S₂⁺

sulfur diatomic cation

²Π

D_∞h

593

SeO

Selenium monoxide

³Σ

C_∞v

594

SeO

Selenium monoxide

¹?

C_∞v

595

SeO^-

selenium monoxide anion

²Π

C_∞v

596

SeO⁺

selenium monoxide cation

²Π

C_∞v

597

SeS

Selenium monosulfide

³Σ

C_∞v

598

SeS^-

selenium monosulfide anion

²Π

C_∞v

599

SeS⁺

selenium monosulfide cation

²Π

C_∞v

600

Se₂

Selenium diatomic

³Σ_g

D_∞h

601

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

602

Se₂^-

selenium diatomic anion

²Π

D_∞h

603

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

604

LiOH

lithium hydroxide

¹Σ

C_∞v

605

BeOH

beryllium monohydroxide

²A^'

C_s

606

BeOH

beryllium monohydroxide

²Σ

C_∞v

607

HBO

Boron hydride oxide

¹Σ

C_∞v

608

HBS

hydrogen boron sulfide

¹Σ

C_∞v

609

COH

Hydroxymethylidyne

610

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

611

HCO

Formyl radical

²A^'

C_s

612

HCO^-

formyl anion

¹A^'

C_s

613

HCO⁺

Formyl cation

¹Σ

C_∞v

614

HCS

Thioformyl radical

²A^'

C_s

615

HCS^-

Thioformyl anion

¹A^'

C_s

616

HCS⁺

Thioformyl cation

¹Σ

C_∞v

617

HNO

Nitrosyl hydride

¹A^'

C_s

618

HNO^-

Nitrosyl hydride anion

²A^"

C_s

619

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

620

NOH

Hydroxyimidogen

³A^"

C_s

621

NOH⁺

O-protonated nitric oxide

²A^'

C_s

622

HNS

Sulfur imide

¹A^'

C_s

623

HNS^-

Sulfur imide anion

²A

C_s

624

HO₂

Hydroperoxy radical

²A^"

C_s

625

HO₂^-

Hydroperoxy anion

¹A^'

C_s

626

HO₂⁺

Hydroperoxy cation

³A^"

C_s

627

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

628

HSO⁺

Sulfur Monoxide, S-protonated

629

SOH

Sulfur Hydroxide

630

SOH⁺

Sulfur Monoxide, protonated

631

HS₂

Thiosulfeno radical

²A^"

C_s

632

H₂CO

Formaldehyde

¹A₁

C_2v

633

H₂CO^-

formaldehyde anion

²A^'

C_s

634

H₂CO^-

formaldehyde anion

635

H₂CO⁺

formaldehyde cation

²B₂

C_2v

636

HOCH

hydroxycarbene

¹A^'

CS trans

637

HOCH

hydroxycarbene

¹A^'

CS cis

638

H₂CS

Thioformaldehyde

¹A₁

C_2v

639

H₂CS^-

thioformaldehyde anion

640

H₂CS^-

thioformaldehyde anion

641

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

642

H₂CSe

Selenoformaldehyde

643

H₂NO

nitroxide

²B₁

C_2v

644

H₂NO

nitroxide

²A^'

C_s

645

H₂O₂

Hydrogen peroxide

¹A

C₂

646

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

647

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

648

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

649

H₂OO

water oxide

650

HOSH

hydrogen thioperoxide

651

H₂S₂

Disulfane

¹A

C₂

652

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

653

H₂Se₂

hydrogen diselenide

654

CH₂OH

Hydroxymethyl radical

²A

C₁

655

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

656

CH₃O

Methoxy radical

²A^'

C₁

657

CH₃O^-

methoxy anion

¹A₁

C_3v

658

CH₃O⁺

Methoxy cation

³A₁

C_3v

659

CH₃S

thiomethoxy

²A^'

C_3v

660

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

661

NH₂OH

hydroxylamine

¹A^'

C_s

662

NH₂OH⁺

Hydroxylamine cation

663

NH₃O

Ammonia Oxide

¹A₁

C_3v

664

H₂POH

Phosphinous acid

¹A₁^'

CS trans

665

H₂POH

Phosphinous acid

¹A₁^'

CS cis

666

H₃PO

Phosphine oxide

¹A₁

C_3v

667

NH₂SH

Thiohydroxylamine

668

NH₂SH

Thiohydroxylamine

669

NH₃S

sulfidoazane

670

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

671

CH₃OH

Methyl alcohol

¹A^'

C_s

672

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

673

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

674

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

675

CH₃OH⁺

Methyl alcohol cation

²A

C₁

676

CH₃SH

Methanethiol

¹A^'

C_s

677

CH₃SH⁺

Methanethiol cation

²A^"

C_s

678

SiH₃OH

silanol

679

CH₃SeH

Methane selenol

¹A^'

C_s

680

NH₂OH₂⁺

protonated hydroxylamine

681

NH₃OH⁺

N-protonated hydroxylamine

682

H₂OH₂O

water dimer

¹A^'

C_s

683

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

684

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

685

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

686

LiF

lithium fluoride

¹Σ

C_∞v

687

LiCl

lithium chloride

¹Σ

C_∞v

688

LiCl^-

lithium chloride anion

²Σ

C_∞v

689

LiCl⁺

lithium chloride cation

²Π

C_∞v

690

NaF

sodium fluoride

¹Σ

C_∞v

691

NaF^-

sodium fluoride anion

²Σ

C_∞v

692

NaF⁺

sodium fluoride cation

²Σ

C_∞v

693

NaCl

Sodium Chloride

¹Σ

C_∞v

694

NaCl^-

sodium chloride anion

²Σ

C_∞v

695

NaCl⁺

sodium chloride cation

²Π

C_∞v

696

LiBr

Lithium Bromide

¹Σ

C_∞v

697

LiBr^-

lithium bromide anion

²Σ

C_∞v

698

LiBr⁺

lithium bromide cation

²Π

C_∞v

699

NaBr

Sodium Bromide

¹Σ

C_∞v

700

NaBr^-

sodium bromide anion

²Σ

C_∞v

701

NaBr⁺

sodium bromide cation

²Π

C_∞v

702

LiF^-

lithium fluoride anion

²Σ

C_∞v

703

LiF⁺

lithium fluoride cation

²Π

C_∞v

704

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

705

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

706

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

707

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

708

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

709

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

710

TiCl

Titanium Monochloride

⁴Σ

C_∞v

711

ZnF

Zinc monofluoride

²Σ

C_∞v

712

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

713

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

714

Boron monofluoride

¹Σ

C_∞v

715

BF^-

Boron monofluoride anion

²Π

C_∞v

716

BF⁺

Boron monofluoride cation

²Σ

C_∞v

717

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

718

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

719

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

720

BCl

boron monochloride

¹Σ

C_∞v

721

BCl^-

boron monochloride anion

²Π

C_∞v

722

BCl⁺

boron monochloride cation

²Σ

C_∞v

723

AlCl

Aluminum monochloride

¹Σ

C_∞v

724

AlCl^-

aluminum monochloride anion

²Π

C_∞v

725

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

726

ScF

Scandium monofluoride

¹Σ

C_∞v

727

BBr

Boron monobromide

¹Σ

C_∞v

728

GaF

Gallium monofluoride

¹Σ

C_∞v

729

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

730

AlBr

Aluminum monobromide

731

GaCl

Gallium monochloride

¹Σ_G

C_∞v

732

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

733

GaBr

Gallium monobromide

734

Fluoromethylidyne

²Π

C_∞v

735

CF^-

carbon monofluoride anion

³Σ

C_∞v

736

CF^-

carbon monofluoride anion

¹Σ

C_∞v

737

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

738

CCl

carbon monochloride

²Π

C_∞v

739

CCl^-

carbon monochloride anion

³Σ

C_∞v

740

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

741

SiF

silicon monofluoride

²Π

C_∞v

742

SiF^-

silicon monofluoride anion

³Σ

C_∞v

743

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

744

SiCl

Clorosilylidyne

²Π

C_∞v

745

SiCl^-

silicon monochloride anion

³Σ

C_∞v

746

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

747

CBr

Carbon monobromide

²Π

C_∞v

748

GeF

Germanium monofluoride

²Π

C_∞v

749

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

750

GeCl

Germanium monochloride

²Π

C_∞v

751

GeCl⁺

Germanium monochloride cation

752

SiBr

Silicon monobromide

²Π

C_∞v

753

SiBr⁺

Silicon monobromide cation

754

nitrogen fluoride

³Σ

C_∞v

755

nitrogen fluoride

¹Σ

C_∞v

756

NF^-

nitrogen monofluorine anion

²Π

C_∞v

757

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

758

NCl

nitrogen monochloride

³Σ

C_∞v

759

NCl

nitrogen monochloride

¹Σ

C_∞v

760

NCl^-

nitrogen monochloride anion

²Π

C_∞v

761

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

762

phosphorus monofluoride

³Σ

C_∞v

763

phosphorus monofluoride

¹Δ

C_∞v

764

PF^-

phosphorus monofluoride anion

²Π

C_∞v

765

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

766

PCl

phosphorus chloride

³Σ

C_∞v

767

PCl

phosphorus chloride

¹Σ

C_∞v

768

PCl^-

phosphorus monochloride anion

²Π

C_∞v

769

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

770

AsF

Arsenic monofluoride

³Σ

C_∞v

771

AsF

Arsenic monofluoride

¹Δ

C_∞v

772

NBr

nitrogen monobromide

³Σ^-

C_∞v

773

AsCl

Arsenic monochloride

³Σ

C_∞v

774

PBr

Phosphorus monobromide

775

Oxygen monofluoride

²Π

C_∞v

776

FO^-

flourine oxide anion

¹Σ

C_∞v

777

FO⁺

fluorine monoxide cation

³Σ

C_∞v

778

ClO

Monochlorine monoxide

²Π

C_∞v

779

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

780

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

781

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

782

Monosulfur monofluoride

²Π

C_∞v

783

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

784

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

785

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

786

SCl

sulfur monochloride

²Π

C_∞v

787

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

788

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

789

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

790

BrO

Bromine monoxide

²Π

C_∞v

791

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

792

BrO⁺

Bromine monoxide cation

793

SeF

Selenium monofluoride

²Π

C_∞v

794

SBr

Sulfur monobromide radical

795

SBr⁺

Sulfur monobromide cation

796

SeCl

Selenium monochloride

²Π

C_∞v

797

SeBr

Selenium monobromide

798

BrCl

Bromine monochloride

¹Σ

C_∞v

799

F₂

Fluorine diatomic

¹Σ_g

D_∞h

800

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

801

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

802

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

803

ClF^-

clorine monofluoride anion

²Σ

C_∞v

804

ClF⁺

clorine monofluoride cation

²Π

C_∞v

805

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

806

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

807

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

808

BrF

Bromine monofluoride

¹Σ

C_∞v

809

BrF^-

bromine fluoride anion

²Σ

C_∞v

810

BrF⁺

bromine fluoride cation

²Π

C_∞v

811

BrCl^-

bromine chloride anion

²Σ

C_∞v

812

BrCl⁺

bromine chloride cation

²Π

C_∞v

813

Br₂

Bromine diatomic

¹Σ_g

D_∞h

814

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

815

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

816

HCF

Fluoromethylene

¹A^'

C_s

817

HCF

Fluoromethylene

³A^"

C_s

818

HCCl

Chloromethylene

¹A^'

C_s

819

HCCl

Chloromethylene

³A^"

C_s

820

HSiF

fluorosilylene

821

HSiCl

Chlorosilylene

822

HSiBr

monobromosilylene

823

CHBr

bromomethylene

¹A^'

C_s

824

CHBr

bromomethylene

³A^"

C_s

825

HOF

Hypofluorous acid

¹A^'

C_s

826

DOCl

Hypochlorous acid-d

¹A^'

C_s

827

HOCl

hypochlorous acid

¹A^'

C_s

828

HOCl⁺

hypochlorous acid cation

829

HOBr

Hypobromous acid

¹A^'

C_s

830

HOBr⁺

Hypobromous acid cation

²A^"

C_s

831

F₂H⁺

Fluorine, protonated

¹A^'

C_s

832

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

833

ClFH⁺

Chlorine fluoride, F-protonated

834

FClH⁺

Chlorine fluoride, Cl-protonated

835

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

836

CH₂Br

bromomethyl radical

²A^'

C_s

837

CH₂Br

bromomethyl radical

838

CH₂F

fluoromethyl radical

²A

C_s

839

CH₂F⁺

fluoromethyl cation

840

CH₂Cl⁺

chloromethyl cation

841

CH₂Cl

chloromethyl radical

²A^'

C_s

842

CH₂Cl

chloromethyl radical

²B₁

C_2v

843

NH₂F

monofluoroamine

¹A^'

C_s

844

NH₂Cl

chloramine

¹A^'

C_s

845

CH₃F⁺

methyl fluoride cation

846

CD₃F

methylfluoride-d3

¹A₁

C_3v

847

CH₃F

Methyl fluoride

¹A₁

C_3v

848

CD₃Cl

methyl chloride d3

¹A₁

C_3v

849

CH₃Cl

Methyl chloride

¹A₁

C_3v

850

CH₃Cl⁺

Methyl chloride cation

851

SiH₃F

monofluorosilane

¹A₁

C_3v

852

SiH₃Cl

chlorosilane

¹A₁

C₁

853

CH₃Br

methyl bromide

¹A₁

C_3v

854

GeH₃F

monofluorogermane

855

GeH₃Cl

monochlorogermane

856

SiH₃Br

bromosilane

¹A₁

C_3v

857

NH₃Cl⁺

protonated monochloroammonia

858

CH₃ClH⁺

methyl chloride, protonated

859

NH₄Cl

Ammonium chloride

860

LiNe⁺

Lithium Neon cation

861

Ne₂

Neon diatomic

¹Σ_g

D_∞h

862

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

863

Ar₂

Argon diatomic

¹S_g

D_∞h

864

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

865

Li₃

Lithium trimer

²B₂

C_2v

866

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

867

C₃

carbon trimer

¹Σ_g

D_∞h

868

C₃

carbon trimer

¹A₁

C_2v

869

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

870

SiC₂

Silicon dicarbide

871

C₃H₃

cyclopropenyl radical

²A^'

C_s

872

C₃H₃

Propargyl radical

²B₁

C_s

873

C₃H₃^-

Propargyl anion

¹A^'

C_s

874

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

875

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

876

C₃H₄

cyclopropene

¹A₁

C_2v

877

CH₂CCH₂

allene

¹A₁

D_2d

878

CH₃CCH

propyne

¹A^'

C_3v

879

C₃H₅

Allyl radical

²A₂

C_2v

880

C₃H₅⁺

Allyl cation

¹A₁

C_2v

881

CH₃CHCH

1-propenyl radical

²A^'

C_s

882

C₃H₆

Cyclopropane

¹A₁^'

D_3h

883

CH₂CHCH₃

Propene

¹A^'

C_s

884

C₃H₇

n-Propyl radical

²A^"

C₁

885

C₃H₇⁺

cyclopropane, protonated

886

CH₃CHCH₃

Isopropyl radical

²A

C₂

887

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

888

C₃H₈

Propane

¹A₁

C_2v

889

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

890

Si₃H₈

trisilane

891

LiCN

lithium cyanide

¹Σ

C*V LiCN

892

LiCN

lithium cyanide

¹A^'

C_s

893

LiCN

lithium cyanide

¹Σ

C*V LiNC

894

NaCN

Sodium Cyanide

¹Σ

C_∞v

895

NaCN

Sodium Cyanide

¹A

C_s

896

NaCN

Sodium Cyanide

¹Σ

C_∞v

897

ZnCN

Zinc monocyanide

²Σ

C_∞v

898

ZnNC

Zinc isocyanide

²Σ

C_∞v

899

AlCN

Aluminum monocyanide

900

AlNC

Aluminum isocyanide

901

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

902

CNN

Diazocarbene

903

NCN

Cyanoimidogen

³Σ_g

D_∞h

904

NCN

Cyanoimidogen

¹Σ_g

D_∞h

905

N₃

azide radical

²Π_g

D_∞h

906

N₃^-

azide anion

¹Σ_G

D_∞h

907

N₃⁺

azide cation

³Σ_g

D_∞h

908

N₃⁺

azide cation

³Σ

C_∞v

909

HCCN

cyanomethylene

³A^"

C_s

910

HCCN

cyanomethylene

³Σ

C_∞v

911

HCCN

cyanomethylene

912

HN₃

hydrogen azide

¹A^'

C_s

913

HN₃⁺

Hydrazoic acid cation

914

HNCNH

diiminomethane

¹A

C₂

915

CH₂N₂

diazirine

¹A₁

C_2v

916

CH₂NN

diazomethane

¹A₁

C_2v

917

NH₂CN

cyanamide

¹A^'

C_s

918

NH₂CN

cyanamide

¹A₁

C_2v

919

HNNNH⁺

1,2-Triazadienium

920

NH₂NN⁺

hydrazoic acid, protonated

921

CH₃CN

Acetonitrile

¹A₁

C_3v

922

CH₃CN^-

acetonitrile anion

²E

C_3v

923

CH₃CN^-

acetonitrile anion

²A^'

C_s

924

CH₃CN⁺

Acetonitrile cation

²E

C_3v

925

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

926

CH₃NC

methyl isocyanide

¹A₁

C_3v

927

CHNCH₂

2H-Azirine

928

CHNHCH

1H-Azirine

929

H₂CCNH

Ethenimine

930

H₂CNCH

methyleneaminomethylene

931

HCCNH₂

Ethynamine

932

HCNCH₂⁺

2H-Azirine cation

933

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

934

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

935

NH₂CNH⁺

cyanamide, cn protonated

936

NH₃CN⁺

cyanamide, amine protonated

937

CH₂CHNH

vinylazine

²A^"

CS cis

938

CH₂CHNH

vinylazine

²A^"

CS trans

939

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

940

NHCHNH₂

aminomethanimine

¹A

C₁

941

C₂H₅N

Aziridine

¹A^'

C₁

942

CH₂CHNH₂

aminoethene

¹A

C₁

943

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

944

CH₃CHNH

ethanimine

¹A^'

CS NH up

945

CH₃CHNH

ethanimine

¹A^'

CS NH down

946

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

947

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

948

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

949

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

950

CH₃CH₂NH₂

Ethylamine

951

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

952

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

953

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

954

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

955

Li₂O

dilithium oxide

¹Σ_g

D_∞h

956

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

957

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

958

Li₂S

dilithium sulfide

¹A₁

C_2v

959

Na₂O

disodium monoxide

¹Σ_g

Linear

960

Na₂O

disodium monoxide

¹A₁

C_2v

961

Na₂S

Sodium sulfide

962

Na₂S

Sodium sulfide

963

LiO₂

Lithium dioxide

964

NaO₂

Sodium superoxide

965

CCO

Dicarbon monoxide

³Σ

C_∞v

966

CCO

Dicarbon monoxide

¹Π

C_∞v

967

CNO^-

fulminate

¹Σ

C_∞v

968

NCO

isocyanato radical

²Π

C_∞v

969

NCO^-

cyanate

¹Σ

C_∞v

970

SCN

thiocyanato radical

²Π

C_∞v

971

SCN^-

thiocyanide anion

¹Σ

C_∞v

972

BO₂

Boron dioxide

²A^'

D_∞h

973

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

974

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

975

N₂O

Nitrous oxide

¹Σ

C_∞v

976

N₂O^-

Nitrous oxide anion

²A^'

C_s

977

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

978

NNS

Nitrogen sulfide

¹Σ

C_∞v

979

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

980

CO₂

Carbon dioxide

¹Σ_g

D_∞h

981

CO₂^-

Carbon dioxide anion

²A₁

C_2v

982

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

983

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

984

OCS

Carbonyl sulfide

¹Σ

C_∞v

985

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

986

SiO₂

silicon dioxide

¹Σ_g

D_∞h

987

CS₂

Carbon disulfide

¹Σ_g

D_∞h

988

CS₂^-

Carbon disulfide anion

²A₁

C_2v

989

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

990

TiO₂

Titanium dioxide

¹A₁

C_2v

991

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

992

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

993

OCSe

Carbonyl selenide

¹Σ

C_∞v

994

SCSe

Carbon sulfide selenide

995

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

996

CSe₂

Carbon diselenide

¹A₁

D_∞h

997

NO₂

Nitrogen dioxide

²A₁

C_2v

998

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

999

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1000

NSO

sulfinyl amidogen

1001

PO₂

Phosphorus dioxide

²A₁

C_2v

1002

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1003

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1004

SNO

Nitrogen oxide sulfide

1005

AsO₂

Aresenic dioxide

²A₁

C_2v

1006

O₃

Ozone

¹A₁

C_s

1007

O₃^-

Ozone anion

²B₁

C_2v

1008

O₃⁺

Ozone cation

²A₁

C_2v

1009

SO₂

Sulfur dioxide

¹A₁

C_2v

1010

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1011

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1012

SSO

Disulfur monoxide

¹A^'

C_s

1013

S₃

Sulfur trimer

¹A₁

C_2v

1014

S₃

Sulfur trimer

1015

S₃^-

Sulfur trimer anion

²B₁

C_2v

1016

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1017

SeO₂

Selenium dioxide

¹A₁

C_2v

1018

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1019

HCCO

ketenyl radical

²Π

C_∞v

1020

HCCO

ketenyl radical

²A^"

C_s

1021

HCNO

fulminic acid

¹Σ

C_∞v

1022

HCNO

fulminic acid

¹A^'

C_s

1023

HNCO

Isocyanic acid

¹A^'

C_s

1024

HOCN

cyanic acid

¹A^'

C_s

1025

HNCS

Isothiocyanic acid

1026

HSCN

thiocyanic acid

¹A^'

C_s

1027

HCO₂^-

formate anion

¹A₁

C_2v

1028

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1029

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1030

HCOO

formate neutral radical

²A^'

C_s

1031

HOCO

Hydrocarboxyl radical

¹A^'

cis

1032

HOCO

Hydrocarboxyl radical

¹A^'

trans

1033

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1034

HNO₂

Nitrous acid

¹A^'

C_s

1035

HNO₂⁺

nitrous acid cation

²A^'

C_s

1036

O₃H⁺

protonated ozone

¹A^'

C_s

1037

O₃H⁺

protonated ozone

1038

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1039

C₂H₂O

Oxirene

¹A₁

C_2v

1040

CH₂CO

Ketene

¹A₁

C_2v

1041

CH₂CO⁺

Ketene cation

²B₁

C_2v

1042

HCCOH

ethynol

¹A^'

C_s

1043

CH₂CS

Thioketene

1044

Be(OH)₂

Beryllium hydroxide

1045

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1046

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1047

NH₂NO

Nitrosamide

¹A

C₁

1048

CH₂O₂

Dioxirane

¹A₁

C_2v

1049

H₂COO

Dioxymethyl radical

²A^'

C_s

1050

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1051

HCOOH

Formic acid

¹A^'

C_s

1052

HCOOH

Formic acid

1053

H₂O₃

Hydrogen trioxide

¹A

C₂

1054

HSSSH

trisulfane

¹A

C₂

1055

HSSSH

trisulfane

¹A^'

C_s

1056

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1057

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1058

BH₃CO

Borane carbonyl

¹A₁

C_3v

1059

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1060

CH₂CHO

Vinyloxy radical

²A^"

C_s

1061

CH₂COH⁺

ketene, protonated

1062

CH₃CO

Acetyl radical

²A^'

C_s

1063

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1064

CH₂NOH

formaldoxime

¹A^'

C_s

1065

CH₃NO

nitrosomethane

¹A^'

C_s

1066

CHONH₂

formamide

¹A^'

Planar

1067

CHONH₂

formamide

¹A

Non-Planar

1068

CNOH₃

1,2-oxaziridine

¹A

C₁

1069

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1070

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1071

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1072

CHSNH₂

thioformamide

1073

NHCHSH

Methanimidothioic acid

1074

CH₂OOH

CH2OOH radical

²A

C₁

1075

CH₃OO

methylperoxy radical

²A^"

C_s

1076

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1077

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1078

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1079

C₂H₄O⁺

ethylene oxide cation

1080

CH₂CHOH

ethenol

¹A^'

C_s

1081

CH₃CHO

Acetaldehyde

¹A^'

C_s

1082

CH₃CHO⁺

acetaldehyde cation

1083

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1084

C₂H₄S

Thiirane

¹A₁

C_2v

1085

CH₂CHSH

Ethenethiol

1086

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1087

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1088

NH₂CHOH⁺

Formamide, O-protonated

1089

CH₂(OH)₂

methanediol

¹A

C₂

1090

CH₃SSH

Hydrogen methyl disulfide

1091

HSCH₂SH

Methanedithiol

1092

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1093

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1094

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1095

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1096

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1097

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1098

CH₃OCH₂

methoxymethyl radical

²A

C₁

1099

NH₂CH₂OH

aminomethanol

1100

CH₃CH₂OH

Ethanol

¹A^'

C_s

1101

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1102

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1103

CH₃CH₂SH

ethanethiol

¹A

C₁

1104

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1105

CH₃SCH₃⁺

dimethyl sulfide cation

1106

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1107

CuF₂

Copper difluoride

²Π_g

D_∞h

1108

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1109

FCN

Cyanogen fluoride

¹Σ

C_∞v

1110

ClCN

chlorocyanogen

¹Σ

C_∞v

1111

BrCN

Cyanogen bromide

¹Σ

C_∞v

1112

FBO

Boron monofluoride monoxide

1113

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1114

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1115

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1116

BeBr₂

Beryllium bromide

1117

FCO

Carbonyl fluoride

²A^'

C_s

1118

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1119

ClCO

carbonyl monochloride

²A^'

C_s

1120

BF₂

Boron difluoride radical

²A₁

C_2v

1121

FNO

Nitrosyl fluoride

¹A^'

C_s

1122

ClNO

Nitrosyl chloride

¹A^'

C_s

1123

FNS

Thionitrosyl fluoride

¹A^'

C_s

1124

FSN

Thiazyl fluoride

¹A^'

C_s

1125

OPCl

Phosphorus oxychloride

1126

BrNO

Nitrosyl bromide

¹A^'

C_s

1127

CF₂

Difluoromethylene

¹A₁

D_∞h

1128

CF₂

Difluoromethylene

³B₁

C_2v

1129

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1130

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1131

CFCl

chlorofluoromethylene

¹A^'

C_s

1132

SiF₂

Silicon difluoride

¹A₁

C_2v

1133

SiF₂

Silicon difluoride

³B₁

C_2v

1134

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1135

CCl₂

dichloromethylene

¹A₁

C_2v

1136

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1137

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1138

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1139

GeF₂

Germanium difluoride

¹A₁

C_2v

1140

GeCl₂

Germanium dichloride

¹A₁

C_2v

1141

CBr₂

dibromomethylene

¹A₁

C_2v

1142

CBr₂

dibromomethylene

³B₁

C_2v

1143

FOO

Dioxygen monofluoride radical

²A^"

C_s

1144

FOO⁺

Fluorine dioxide cation

1145

ClOO

chloroperoxy radical

²A^"

C_s

1146

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1147

OClO

Chlorine dioxide

²B₁

D_∞h

1148

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1149

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1150

ClSO

Sulfur chloride oxide

²A^"

C_s

1151

ClS₂

Sulfur chloride

²A^"

C_s

1152

BrOO

Bromine dioxide

1153

OBrO

Bromine dioxide radical

²B₁

C_2v

1154

NF₂

Difluoroamino radical

²B₁

C_2v

1155

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1156

PF₂

Phosphorus difluoride

1157

PF₂⁺

Phosphorus difluoride cation

1158

FClO

chlorosyl fluoride

¹A^'

C_s

1159

F₂O

Difluorine monoxide

¹A₁

C_2v

1160

ClOF

Chlorine hypofluorite

¹A^'

C_s

1161

SF₂

sulfur difluoride

¹A₁

C_2v

1162

SF₂^-

sulfur difluoride anion

²A^'

C_s

1163

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1164

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1165

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1166

SCl₂

Sulfur dichloride

¹A₁

C_2v

1167

SeF₂

Selenium difluoride

1168

BrOCl

Bromine hypochlorite

¹A^'

C_s

1169

SeCl₂

Selenium Dichloride

1170

SBr₂

Sulfur dibromide

1171

SeBr₂

Selenium dibromide

1172

BrOBr

Bromine oxide

¹A₁

C_2v

1173

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1174

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1175

Br₃^-

tribromide anion

1176

SFCl

Sulfur chloride fluoride

1177

HCCF

Fluoroacetylene

¹Σ

C_∞v

1178

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1179

HCCCl

Chloroacetylene

¹Σ

C_∞v

1180

HCCBr

bromoacetylene

¹Σ

C_∞v

1181

HFCO

formyl fluoride

¹A^'

C_s

1182

HFCO⁺

formyl fluoride cation

²A^'

C_s

1183

COHCl

Formyl chloride

¹A^'

C_s

1184

COHBr

Formyl bromide

¹A^'

C_s

1185

BHF₂

Difluoroborane

¹A₁

C_2v

1186

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1187

CHCl₂

dichloromethyl radical

²B₁

C_2v

1188

CHCl₂

dichloromethyl radical

²A^'

C_s

1189

CHF₂

difluoromethyl radical

²A

C_s

1190

CHF₂⁺

difluoromethyl cation

1191

CHFCl

Chlorofluoromethyl radical

1192

CHFCl⁺

Chlorofluoromethyl cation

1193

CHCl₂⁺

dichloromethyl cation

1194

CHBr₂

dibromomethyl radical

1195

HOClO

Chlorous acid

¹A

C₁

1196

NHF₂

difluoramine

1197

NHCl₂

dichloroamine

1198

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1199

CH₂FCl

fluorochloromethane

¹A^'

C_s

1200

SiH₂F₂

difluorosilane

1201

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1202

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1203

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1204

CH₂Br₂

dibromomethane

¹A₁

C_2v

1205

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1206

CH₃MgBr

Methyl Magnesium Bromide

1207

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1208

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1209

C₂H₃Br

vinyl bromide

¹A^'

C_s

1210

CH₂FOH

fluoromethanol

1211

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1212

CHClCH₃

1-chloroethyl radical

²A

C₁

1213

C₂H₅F

fluoroethane

¹A^'

C_s

1214

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1215

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1216

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1217

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1218

C₄

Carbon tetramer

³Σ_g

D_∞h

1219

C₄

Carbon tetramer

1220

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1221

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1222

C₄H₂

Diacetylene

¹A_G

C_∞v

1223

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1224

C₄H₂⁺

diacetlyene cation

1225

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1226

C₄H₄

cyclobutadiene

¹A_g

D_2h

1227

C₄H₄

Tetrahedrane

1228

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1229

C₄H₆

1-Methylcyclopropene

¹A

C₁

1230

C₄H₆

Cyclobutene

¹A₁

C_2v

1231

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1232

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1233

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1234

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1235

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1236

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1237

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1238

C₄H₈

methylcyclopropane

¹A^'

C_s

1239

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1240

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1241

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1242

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1243

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1244

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1245

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1246

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1247

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1248

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1249

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1250

Li₃N

trilithium nitride

¹A^'

D_3h

1251

Li₃N

trilithium nitride

¹A₁

C_3v

1252

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1253

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1254

P₄

Phosphorus tetramer

¹A₁

T_d

1255

As₄

Arsenic tetramer

¹A₁

T_d

1256

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1257

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1258

H₂CNCN

cyanamide, methylene

1259

HNCCNH

Ethenediimine

1260

C₃H₃N

acrylonitrile

¹A^'

C_s

1261

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1262

CH₃N₃

methyl azide

¹A^'

C_s

1263

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1264

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1265

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1266

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1267

CH₅N₃

Guanidine

¹A

C₁

1268

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1269

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1270

H₂NCHCHNH₂

diaminoethylene

1271

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1272

CH₆N₃⁺

guanidinium

¹A₁

D₃

1273

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1274

CH₇N₃

triaminomethane

1275

C₄H₈

cyclobutane

¹A₁

D_2d

1276

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1277

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1278

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1279

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1280

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1281

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1282

N(SiH₃)₃

trisilylamine

1283

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1284

(CH₃)₃NH⁺

protonated trimethyl amine

1285

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1286

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1287

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1288

ONNO

NO dimer

¹A_g

trans C2H

1289

ONNO

NO dimer

¹A₁

cis C2V

1290

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1291

CO₃

Carbon trioxide

¹A₁

C_2v

1292

CO₃^--

carbonate

¹A₁^'

D_3h

1293

CS₃^--

Carbonotrithioate

1294

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1295

NO₃^-

nitrate anion

¹A₁^'

D_3h

1296

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1297

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1298

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1299

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1300

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1301

SO₃^--

Sulfate dianion

1302

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1303

SeO₃

selenium trioxide

¹A₁^'

D_3h

1304

S₄

Sulfur tetramer

1305

S₄

Sulfur tetramer

1306

S₄

Sulfur tetramer

1307

HCO₃^-

bicarbonate anion

1308

HNO₃

Nitric acid

¹A^'

C_s

1309

HSO₃

Hydroxysulfonyl radical

²A

C₁

1310

NH₂NO₂

nitramide

¹A^'

C_s

1311

C₃H₂O

Propadienal

1312

C₃H₂O

Propadienal

1313

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1314

H₂CO₃

Carbonic acid

¹A₁

C_2v

1315

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1316

H₂SO₃

Sulfurous acid

¹A^'

C_s

1317

C₂H₃NO

Nitrosoethylene

1318

CH₃NCO

methylisocyante

1319

HOCH₂CN

cyanomethanol

1320

CH₃COO^-

acetate anion

¹A^'

eclipsed

1321

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1322

CH₃ONO

Methyl nitrite

¹A^'

C₁

1323

NH₂COOH

Carbamic acid

¹A^'

C_s

1324

NH₂COOH

Carbamic acid

¹A

C₁

1325

H₃BO₃

Boric acid

¹A^'

C_3h

1326

H₃AlO₃

Aluminum hydroxide

1327

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1328

C₃H₄O

allenol

¹A^'

C_s

1329

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1330

CH₂CHCHO

Acrolein

¹A^'

C_s

1331

CH₂CHCHO

Acrolein

1332

NH₂CONH₂

Urea

¹A

C₂

1333

NH₂CONH₂

Urea

¹A^'

C_s

1334

NH₂CONH₂

Urea

¹A₁

C_2v

1335

NH₂CSNH₂

Thiourea

¹A

C₂

1336

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1337

CH₃COOH

Acetic acid

¹A^'

C_s

1338

CH₃OCHO

methyl formate

¹A^'

C_s

1339

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1340

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1341

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1342

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1343

CH₂C(OH)NH₂

1-amino vinyl alchohol

1344

CH₃C(OH)=NH

Ethaninidic acid

1345

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1346

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1347

CH₃CONH₂

Acetamide

¹A^'

C₁

1348

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1349

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1350

CH₃CSNH₂

Ethanethioamide

1351

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1352

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1353

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1354

C₃H₅OH

Cyclopropanol

¹A

C₁

1355

C₃H₆O

2-Propen-1-ol

¹A

C₁

1356

C₃H₆O

Acetone enol

¹A^'

C_s

1357

C₃H₆O

Oxetane

¹A₁

C_2v

1358

C₃H₆O

Oxetane

¹A^'

C_s

1359

C₃H₆O

Propylene oxide

¹A

C₁

1360

CH₃CH₂CHO

Propanal

¹A^'

C_s

1361

CH₃COCH₃

Acetone

¹A₁

C_2v

1362

CH₃COCH₃^-

acetone anion

²A^'

C_s

1363

C₃H₆S

Thietane

¹A^'

C_s

1364

C₃H₆S

Thiirane, methyl-

¹A

C₁

1365

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1366

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1367

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1368

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1369

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1370

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1371

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1372

C₃H₇OH

1-Propanol

¹A^'

C_s

1373

C₃H₇OH

1-Propanol

1374

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1375

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1376

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1377

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1378

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1379

Li₂F₂

Lithium fluoride dimer

1380

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1381

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1382

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1383

FNO₂

Nitryl fluoride

¹A₁

C_2v

1384

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1385

ClNO₂

Nitryl chloride

¹A₁

C_2v

1386

ClONO

chlorine nitrite

¹A^'

CS cis

1387

BrONO

Bromine nitrite

¹A^'

CS trans

1388

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1389

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1390

CF₂O

Carbonic difluoride

¹A₁

C_2v

1391

CF₂O⁺

Carbonic difluoride cation

1392

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1393

CCl₂O

Phosgene

¹A₁

C_2v

1394

Cl₂CS

Thiophosgene

¹A₁

C_2v

1395

COBr₂

Carbonic dibromide

¹A₁

C_2v

1396

BF₃

Borane, trifluoro-

¹A^'

D_3h

1397

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1398

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1399

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1400

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1401

BF₃⁺

boron trifluoride cation

1402

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1403

BClF₂

Chlorodifluoroborane

1404

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1405

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1406

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1407

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1408

BCl₃⁺

Boron Trichloride cation

1409

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1410

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1411

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1412

BBr₃

Boron tribromide

¹A₁^'

D_3h

1413

ClO₃^-

chlorate anion

¹A₁

C_3v

1414

CF₃

Trifluoromethyl radical

²A₁

C_3v

1415

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1416

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1417

CF₂Cl

difluorochloromethyl radical

1418

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1419

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1420

CFCl₂

dichlorofluoromethyl radical

1421

CCl₃

Trichloromethyl radical

²A₁

C₃

1422

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1423

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1424

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1425

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1426

CBr₃

tribromomethyl radical

1427

FOOF

Perfluoroperoxide

¹A

C₂

1428

ClO₂F

Chloryl fluoride

¹A^'

C_s

1429

F₂SO

Thionyl Fluoride

¹A^'

C_s

1430

ClOOCl

Dichlorine dioxide

¹A

C₂

1431

FSSF

Difluorodisulfane

¹A

C₂

1432

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1433

SOCl₂

thionyl chloride

¹A^'

C_s

1434

SSCl₂

Thiothionyl chloride

1435

SeOCl₂

selenium oxychloride

¹A^'

C_s

1436

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1437

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1438

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1439

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1440

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1441

NCl₃

nitrogen trichloride

¹A₁

C_3v

1442

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1443

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1444

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1445

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1446

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1447

ClSSCl

Disulfur dichloride

¹A

C₂

1448

SF₃

Sulfur trifluoride

²A^'

C_s

1449

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1450

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1451

BrF₃

Bromine trifluoride

¹A₁

C_2v

1452

HClO₃

Chloric Acid

¹A^'

C_s

1453

HClO₃

Chloric Acid

¹A

C₁

1454

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1455

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1456

SiHF₃

trifluorosilane

1457

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1458

CDCl₃

trichloromethane-d

¹A₁

C_3v

1459

CHCl₃

Chloroform

¹A₁

C_3v

1460

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1461

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1462

CHFClBr

fluorochlorobromomethane

¹A

C₁

1463

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1464

CHBr₂F

dibromofluoromethane

1465

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1466

CHBr₃

bromoform

¹A₁

C_3v

1467

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1468

AsF₃H⁺

Arsenic trifluoride, protonated

1469

C₂H₂F₂

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

¹A_g

C_2h

1470

C₂H₂F₂

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

¹A₁

C_2v

1471

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1472

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1473

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1474

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1475

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1476

CHClCHCl

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

¹A_g

C_2h

1477

CHClCHCl

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

¹A₁

C_2v

1478

CHBrCHBr

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

1479

CHBrCHBr

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

1480

CH₃COF

Acetyl fluoride

¹A^'

NULL

1481

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1482

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1483

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1484

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1485

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1486

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1487

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1488

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1489

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1490

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1491

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1492

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1493

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1494

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1495

CH₂CHCH₂F

Allyl Fluoride

1496

CH₂CHCH₂F

Allyl Fluoride

1497

CH₃CHCHF

trans-1-Fluoro-1-propene

1498

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1499

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1500

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1501

CH₂FCH₂OH

2-fluoroethanol

1502

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1503

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1504

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1505

CH₂FCH₂CH₃

1-Fluoropropane

1506

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1507

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1508

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1509

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1510

B₅H₉

pentaborane9

1511

C₅H₄

pentatetraene

1512

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1513

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1514

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1515

C₅H₆

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

¹A^'

C_s

1516

C₅H₆

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

¹A^'

C_s

1517

C₅H₆

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

¹A^'

C_s

1518

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1519

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1520

C₅H₆

Propellane

¹A₁

D_3h

1521

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1522

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1523

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1524

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1525

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1526

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1527

C₅H₈

1,4-Pentadiene

¹A

C₂

1528

C₅H₈

1-pentyne

¹A^'

C_s

1529

C₅H₈

2,3-Pentadiene

¹A

C₁

1530

C₅H₈

Bicyclo[1.1.1]pentane

1531

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1532

C₅H₈

Cyclopentene

¹A^'

C_s

1533

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1534

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1535

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1536

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1537

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1538

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1539

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1540

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1541

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1542

C₅H₁₂

Pentane

¹A₁

C_2v

1543

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1544

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1545

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1546

C₃H₂N₂

Malononitrile

¹A₁

C_s

1547

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1548

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1549

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1550

C₄H₄N

pyrrolide radical

²A₂

C_2v

1551

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1552

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1553

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1554

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1555

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1556

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1557

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1558

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1559

C₄H₅N

Pyrrole

¹A₁

C_2v

1560

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1561

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1562

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1563

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1564

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1565

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1566

C₅H₈

Spiropentane

¹A₁

D_2d

1567

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1568

C₄H₉N

Pyrrolidine

¹A^'

C_s

1569

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1570

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1571

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1572

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1573

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1574

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1575

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1576

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1577

C₃O₂

Carbon suboxide

¹A₁

C_2v

1578

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1579

B₂O₃

diboron trioxide

1580

B₂O₃

diboron trioxide

1581

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1582

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1583

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1584

PO₄^---

phosphate

¹A₁

T_d

1585

SO₄^--

sulfate

¹A₁

T_d

1586

HOONO₂

peroxy nitric acid

¹A

C₁

1587

HSO₄^-

bisulfate anion

¹A^'

C_s

1588

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1589

CHOCOOH

oxo acetic acid

¹A^'

C_s

1590

CHOOCHO

diformyl ether

1591

H₂SO₄

Sulfuric acid

¹A

C₁

1592

H₂SeO₄

Selenic acid

¹A

C₂

1593

C₃H₃NO

Isoxazole

¹A^'

C_s

1594

C₃H₃NO

Oxazole

¹A^'

C_s

1595

C₃H₃NS

Thiazole

1596

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1597

H₃PO₄

Phosphoric Acid

¹A

C₃

1598

C₄H₄O

Furan

¹A₁

C₂

1599

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1600

C₄H₄S

Thiophene

¹A₁

C_2v

1601

C₄H₄Se

selenophene

1602

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1603

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1604

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1605

C₃H₄O₂

propanedial

¹A

C₁

1606

C₃H₄O₂

propenalol

¹A^'

C_s

1607

HOCHCCHOH

allenediol

¹A

C₂

1608

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1609

C₂H₄O₃

trioxolane124

¹A

C₂

1610

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1611

CH₂CHCONH₂

Acrylamide

¹A

C_s

1612

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1613

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1614

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1615

H₂NCH₂COOH

Glycine

¹A^'

C_s

1616

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1617

C₄H₆O

cis-2-butenal

¹A

C_s

1618

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1619

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1620

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1621

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1622

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1623

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1624

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1625

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1626

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1627

CH₂CHSCHCH₂

Divinyl sulfide

1628

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1629

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1630

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1631

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1632

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1633

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1634

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1635

C₃H₇NO

dimethylformamide

¹A^'

C_s

1636

C₃H₇NO

Propanamide

¹A^'

C₁

1637

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1638

C₄H₈O

Cyclobutanol

¹A^'

C₁

1639

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1640

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1641

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1642

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1643

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1644

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1645

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1646

C₃H₈O₂

Propylene glycol

¹A

C₁

1647

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1648

C₄H₁₀O

1-Butanol

¹A^'

C_s

1649

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1650

C₄H₁₀O

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

¹A

C₁

1651

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1652

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1653

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1654

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1655

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1656

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1657

C₄H₉SH

1-Butanethiol

1658

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1659

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1660

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1661

FNO₃

Fluorine nitrate

¹A^'

C_s

1662

BrONO₂

Bromine nitrate

¹A^'

C_s

1663

ClO₄^-

perchlorate anion

¹A₁

T_d

1664

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1665

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1666

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1667

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1668

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1669

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1670

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1671

CF₄

Carbon tetrafluoride

¹A₁

T_d

1672

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1673

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1674

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1675

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1676

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1677

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1678

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1679

CCl₄

Carbon tetrachloride

¹A₁

T_d

1680

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1681

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1682

CBrCl₂F

bromodichlorofluoromethane

1683

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1684

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1685

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1686

CBr₂ClF

dibromochlorofluoromethane

1687

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1688

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1689

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1690

CBr₄

Carbon tetrabromide

¹A₁

T_d

1691

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1692

GeBr₄

Germanium tetrabromide

1693

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1694

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1695

SeF₄

Selenium tetrafluoride

1696

SCl₄

Sulfur tetrachloride

1697

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1698

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1699

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1700

HClO₄

perchloric acid

¹A

C_s

1701

HSO₃F

Fluorosulfonic acid

¹A

C₁

1702

CF₃OH

trifluoromethanol

¹A^'

C_s

1703

CH₂ClCCCl

1,3-dichloropropyne

1704

CHCl₂CCH

3,3-dichloropropyne

1705

CHCl₂CHO

dichloroacetaldehyde

1706

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1707

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1708

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1709

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1710

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1711

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1712

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1713

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1714

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1715

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1716

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1717

CH₂FCH₂CH₂F

1,3-difluoropropane

1718

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1719

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1720

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1721

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1722

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1723

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1724

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1725

CH₃CClCHCH₃

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

¹A^'

C_s

1726

CH₃CClCHCH₃

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

¹A^'

C_s

1727

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1728

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1729

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1730

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1731

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1732

C₂H₂N₂O

Furazan

1733

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1734

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1735

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1736

C₆H₄

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

¹A_g

C_s

1737

C₆H₄

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

¹A₁

C_2v

1738

C₆H₄

Benzyne

¹A₁

C_2v

1739

C₆H₅

phenyl

²A₁

C_2v

1740

C₆H₅^-

phenyl anion

¹A₁

C_2v

1741

C₆H₆

Prismane

1742

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1743

C₆H₆

Benzene

¹A_1g

D_6h

1744

C₆H₆

Benzvalene

¹A₁

C_2v

1745

C₆H₆

Dewar Benzene

1746

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1747

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1748

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1749

C₆H₈

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

¹A_g

C_s

1750

C₆H₈

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

¹A^'

C_2h

1751

C₆H₈

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

¹A₁

C_2v

1752

C₆H₈

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

¹A₁

C_2v

1753

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1754

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1755

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1756

C₆H₈

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

¹A_g

D_2h

1757

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1758

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1759

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1760

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1761

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1762

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1763

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1764

C₆H₁₀

1-Hexyne

¹A^'

C_s

1765

C₆H₁₀

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

¹A_g

C_2h

1766

C₆H₁₀

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

¹A^'

C_s

1767

C₆H₁₀

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

¹A^'

C_s

1768

C₆H₁₀

2-Hexyne

¹A^'

C₁

1769

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1770

C₆H₁₀

cyclohexene

¹A

C₂

1771

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1772

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1773

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1774

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1775

C₆H₁₂

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

¹A^'

C_s

1776

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1777

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1778

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1779

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1780

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1781

C₆H₁₂

3-methylenepentane

¹A

C₁

1782

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1783

C₆H₁₂

Cyclohexane

¹A

twist boat

1784

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1785

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1786

C₆H₁₂

hex-1-ene

¹A^'

C_s

1787

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1788

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1789

C₆H₁₄

Hexane

¹A_g

C_2h

1790

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1791

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1792

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1793

N₃P₃

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

1794

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1795

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1796

CH₃N₅

5-Aminotetrazole

¹A

C₁

1797

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1798

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1799

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1800

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1801

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1802

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1803

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1804

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1805

C₅H₅N

Pyridine

¹A₁

C_2v

1806

B₃N₃H₆

borazine

¹A₁^'

D_3h

1807

C₆H₆

Fulvene

¹A₁

C_2v

1808

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1809

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1810

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1811

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1812

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1813

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1814

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1815

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1816

C₅H₉N

Pentanenitrile

¹A^'

C_s

1817

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1818

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1819

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1820

C₅H₁₁N

Piperidine

¹A^'

NH axial

1821

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1822

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1823

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1824

C₂O₄^--

oxalate anion

¹A₁

D_2d

1825

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1826

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1827

C₃H₂O₃

vinylene carbonate

1828

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1829

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1830

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1831

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1832

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1833

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1834

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1835

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1836

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1837

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1838

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1839

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1840

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1841

C₄H₅NS

4-Methylthiazole

¹A

C₁

1842

C₅H₆O

2H-Pyran

1843

C₅H₆O

2-methylfuran

¹A^'

C_s

1844

C₅H₆O

3-Methylfuran

¹A^'

C_s

1845

C₅H₆O

Pentadienal

1846

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1847

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1848

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1849

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1850

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1851

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1852

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1853

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1854

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1855

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1856

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1857

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1858

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1859

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1860

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1861

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1862

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1863

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1864

C₄H₇NO

Methacrylamide

¹A

C₁

1865

C₄H₇NO

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

¹A^'

C₁

1866

C₃H₇ONO

Propyl nitrite

¹A

C₁

1867

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1868

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1869

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1870

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1871

NH₂COOC₂H₅

Urethane

¹A

C₁

1872

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1873

C₅H₈O

Cyclopentanone

¹A

C₂

1874

C₅H₈O

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

¹A

C₁

1875

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1876

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1877

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1878

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1879

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1880

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1881

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1882

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1883

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1884

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1885

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1886

C₄H₉NO

Butanamide

¹A

C₁

1887

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1888

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1889

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1890

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1891

C₅H₁₀O

2-Pentanone

¹A

C₁

1892

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1893

C₅H₁₀O

Cyclopentanol

¹A

C₁

1894

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1895

C₅H₁₀O

Pentanal

¹A^'

C₁

1896

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1897

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1898

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1899

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1900

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1901

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1902

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1903

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1904

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1905

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1906

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1907

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1908

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1909

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1910

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1911

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1912

C₅H₁₂O

2-Pentanol

¹A

C₁

1913

C₅H₁₂O

3-Pentanol

¹A

C₁

1914

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1915

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1916

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1917

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1918

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1919

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1920

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1921

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1922

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1923

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1924

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1925

C₅H₁₂S

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

¹A^'

C₁

1926

C₄F₂

difluorobutadiyne

1927

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1928

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1929

B₂F₄

Diboron tetrafluoride

¹A

D₂

1930

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1931

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1932

C₂ClF₃

Ethene, chlorotrifluoro-

1933

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1934

CFClCClF

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

¹A_G

C_2h

1935

CFClCFCl

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

¹A₁

C_2v

1936

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1937

C₂Br₄

tetrabromoethene

1938

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1939

SiF₅^-

silicon pentafluoride anion

1940

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1941

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1942

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1943

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1944

SF₅

Sulfur pentafluoride

²A₁

C_4v

1945

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1946

BrF₅

bromine pentafluoride

¹A₁

C_4v

1947

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1948

CHFClCHClF

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

¹A_G

C_i

1949

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1950

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1951

CHFClCHFCl

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

¹A

C₂

1952

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1953

CHCl₂CHCl₂

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

1954

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1955

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1956

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1957

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1958

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1959

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1960

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1961

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1962

C₄H₈Cl₂

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

¹A_g

C_i

1963

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1964

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1965

C₄H₈O₂

Butanoic acid

¹A

C₁

1966

C₆H₅CH₂

benzyl radical

²B₁

C_s

1967

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1968

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1969

C₇H₈

Norbornadiene

¹A₁

C_2v

1970

C₇H₁₂

Norbornane

¹A₁

C_2v

1971

C₇H₁₄

cycloheptane

¹A

C₂

1972

C₇H₁₆

2-methylhexane

¹A

C₁

1973

C₇H₁₆

heptane

¹A₁

C_2v

1974

CH(CN)₃

tricyanomethane

1975

HN=C=C(CN)₂

Dicyanoketenimine

1976

C₆H₅NH₂

aniline

¹A^'

C_s

1977

C₆H₁₃N

cyclohexanamine

¹A

C₁

1978

N₂O₅

Dinitrogen pentoxide

C₂

1979

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1980

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1981

C₅H₄O₂

furfural

¹A^'

OCCO cis

1982

C₅H₄O₂

furfural

¹A^'

OCCO trans

1983

C₆H₅O

phenoxy radical

²B₁

C_2v

1984

C₆H₅OH

phenol

¹A^'

C_s

1985

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1986

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1987

C₅H₈O₂

Acetylacetone

¹A

C₂

1988

C₇H₁₀

Norbornene

1989

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1990

C₆H₁₂O

Oxepane

1991

F₂CCCF₂

tetrafluoroallene

1992

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1993

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1994

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1995

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1996

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1997

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1998

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1999

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2000

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2001

C₆H₅Br

bromobenzene

¹A₁

C_2v

2002

C₈H₆

Calicene

¹A₁

C_2v

2003

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2004

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2005

C₈H₈

cubane

¹A_1G

O_h

2006

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2007

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2008

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2009

C₈H₁₈

Octane

¹A_G

C_2h

2010

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2011

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2012

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2013

S₄N₄

Tetrasulfur tetranitride

2014

S₈

Octasulfur

¹A₁

D_4d

2015

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2016

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2017

C₆H₅OCH₃

Anisole

¹A^'

C_s

2018

C₅H₉NO₂

Proline

¹A

C₁

2019

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2020

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2021

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2022

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2023

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2024

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2025

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2026

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2027

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2028

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2029

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2030

C₆H₄Cl₂

1,4-dichlorobenzene

2031

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2032

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2033

C(CN)₄

tetracyanomethane

¹A₁

T_d

2034

C₈H₇N

Indole

¹A^'

C_s

2035

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2036

C₆H₅COOH

benzoic acid

¹A^'

C_s

2037

C₃F₆

hexafluoropropene

2038

C₈H₁₈O

1-Octanol

2039

C₁₀H₈

Azulene

¹A₁

C_2v

2040

C₁₀H₈

naphthalene

¹A_g

D_2h

2041

C₁₀H₁₀

bullvalene

2042

C₁₀H₁₆

adamantane

¹A₁

T_d

2043

C₁₀H₂₂

Decane

¹A_G

C_2h

2044

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2045

C₄F₆

perfluorobutadiene

¹A

C₂

2046

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2047

C₃F₈

perfluoropropane

¹A₁

C_2v

2048

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2049

C₁₂H₈

biphenylene

¹A_g

D_2h

2050

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2051

S₂F₁₀

disulphur decafluoride

2052

C₁₃H₁₀

Fluorene

2053

C₁₄H₁₄

Bibenzyl

¹A

C₂

2054

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2055

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2056

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2057

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2058

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HD	Deuterium hydride	hd
5	He^-	Helium atom anion	he-
6	HeH	Helium hydride	heh
7	K	Potassium atom	k
8	K^-	Potassium atom anion	k-
9	K⁺	Potassium atom cation	k+
10	Cu	Copper atom	cu
11	Cu^-	Copper atom anion	cu-
12	Cu⁺	Copper atom cation	cu+
13	KH	Potassium hydride	kh
14	KH⁺	Potassium hydrogen cation	kh+
15	CuH	Copper monohydride	cuh
16	Ca	Calcium atom	ca
17	Ca^-	Calcium atom anion	ca-
18	Ca⁺	Calcium atom cation	ca+
19	Zn	Zinc atom	zn
20	Zn^-	Zinc atom anion	zn-
21	Zn⁺	Zinc atom cation	zn+
22	CaH	Calcium monohydride	cah
23	CaH⁺	Calcium monohydride cation	cah+
24	ZnH	Zinc monohydride	znh
25	CaH₂	Calcium Hydride	cah2
26	ZnH₂	Zinc hydride	znh2
27	Ti	Titanium atom	ti
28	Ti^-	Titanium atom anion	ti-
29	Ti⁺	Titanium atom cation	ti+
30	Sn	Tin atom	sn
31	Sn⁺	Tin cation	sn+
32	SnH₄	Stannane	snh4
33	Sb	Antimony atom	sb
34	SbH	Antimony monohydride	sbh
35	SbH₃	Stibine	sbh3
36	Cr	Chromium atom	cr
37	Te	Tellurium atom	te
38	Te⁺	Tellurium atom cation	te+
39	TeH	Telluryl radical	teh
40	H₂Te	Hydrogen Telluride	h2te
41	Mn	Manganese atom	mn
42	I	Iodine atom	iodine
43	I^-	Iodine atom anion	iodine-
44	I⁺	Iodine atom cation	iodine+
45	HI	Hydrogen iodide	hi
46	HI⁺	Hydrogen iodide cation	hi+
47	H₂I⁺	Iodonium	h2i+
48	Fe	Iron atom	fe
49	Xe	Xenon atom	xe
50	XeH⁺	Xenon, protonated	xeh+
51	Co	Cobalt atom	cobalt
52	Ni	Nickel atom	ni
53	LiK	Lithium Potassium	lik
54	NaK	Sodium Potassium	nak
55	NaK⁺	Sodium Potassium diatomic cation	nak+
56	K₂	Potassium diatomic	k2
57	Cu₂	Copper diatomic	cu2
58	Ca₂	Calcium diatomic	ca2
59	CaC	Calcium monocarbide	cac
60	ZnCH₂	Zinc methylene	znch2
61	CuCH₃	monomethyl copper	cuch3
62	ZnCH₃	Zinc monomethyl	znch3
63	TiN	Titanium mononitride	tin
64	SbN	Antimony nitride	sbn
65	KO	Potassium monoxide	ko
66	KO⁺	Potassium monoxide cation	ko+
67	CuO	Copper Monoxide	cuo
68	BeS	beryllium sulfide	bes
69	MgO	magnesium oxide	mgo
70	CaO	Calcium monoxide	cao
71	MgS	magnesium sulfide	mgs
72	CaS	Calcium sulfide	cas
73	ZnO	zinc monoxide	zno
74	TeO	Tellurium monoxide	teo
75	Te₂	Tellurium diatomic	te2
76	NaOH	sodium hydroxide	naoh
77	KOH	Potassium hydroxide	koh
78	MgOH	magnesium hydroxide	mgoh
79	CaOH	Calcium monohydroxide	caoh
80	H₂ONH₃	Water Ammonia Dimer	h2onh3
81	KF	Potassium Fluoride	kf
82	KCl	Potassium Chloride	kcl
83	CuF	Copper monofluoride	cuf
84	CuCl	Copper monochloride	cucl
85	KBr	Potassium Bromide	kbr
86	LiI	Lithium Iodide	lii
87	NaI	Sodium Iodide	nai
88	KI	Potassium Iodide	ki
89	BeF	Beryllium monofluoride	bef
90	BeCl	beryllium monochloride	becl
91	MgF	Magnesium monofluoride	mgf
92	CaF	Calcium monofluoride	caf
93	MgCl	magnesium monochloride	mgcl
94	CaCl	calcium monochloride	cacl
95	ZnF^-	Zinc monofluoride anion	znf-
96	ZnF⁺	Zinc monofluoride cation	znf+
97	ZnCl	Zinc monochloride	zncl
98	CaBr	Calcium monobromide	cabr
99	AlI	Aluminum monoiodide	ali
100	SbF	Antimony monofluoride	sbf
101	SbCl	Antimony monochloride	sbcl
102	IO	Iodine monoxide	io
103	IF	Iodine monofluoride	if
104	ICl	Iodine monochloride	icl
105	IBr	Iodine monobromide	ibr
106	I₂	Iodine diatomic	i2
107	I₂⁺	Iodine diatomic cation	i2+
108	HOI	Hypoiodous acid	hoi
109	FHF	Hydrogen difluoride	fhf
110	H₂F₂	Hydrogen fluoride dimer	h2f2
111	CH₃I	methyl iodide	ch3i
112	SiH₃I	Silyl Iodide	sih3i
113	Zn(CH₃)₂	dimethyl zinc	dmz
114	KCN	Potassium cyanide	kcn
115	CuCN	Copper cyanide	cucn
116	HCNN	diazomethyl radical	hcnn
117	NH₂BHNH₂	diaminoborane	nh2bhnh2
118	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
119	SCTe	Carbon sulfide Telluride	scte
120	TeO₂	Tellurium Dioxide	teo2
121	CS₂H⁺	Carbon disulfide, protonated	cs2h+
122	HNNO	nitrosoazane	hnno
123	CH₃CO^-	Acetyl anion	ch3co-
124	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
125	H₂OH₂CO	water formaldehyde dimer	h2oh2co
126	CH₃OHH₂O	methanol water dimer	ch3ohh2o
127	H₂OCH₃OH	water methanol dimer	h2och3oh
128	ZnF₂	Zinc difluoride	znf2
129	ICN	Cyanogen iodide	icn
130	MgCl₂	Magnesium dichloride	mgcl2
131	CaCl₂	Calcium Chloride	cacl2
132	ZnCl₂	Zinc dichloride	zncl2
133	CaBr₂	Calcium dibromide	cabr2
134	CaF₂	Calcium difluoride	caf2
135	INO	Nitrosyl iodide	ino
136	I₃^-	triiodide	i3-
137	CH₂FI	fluoroiodomethane	ch2fi
138	CH₂ClI	chloroiodomethane	ch2cli
139	CH₂BrI	bromoiodomethane	ch2bri
140	CH₂I₂	Diiodomethane	ch2i2
141	CH₂CHF⁺	fluoroethene cation	ch2chf+
142	C₂H₃I	Vinyl iodide	c2h3i
143	CH₃OCl	methyl hypochlorite	ch3ocl
144	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
145	C₂H₅I	Ethyl iodide	c2h5i
146	XeF₂	Xenon difluoride	xef2
147	B(CH₃)₃	trimethylborane	bme3
148	SiH(CH₃)₃	trimethylsilane	trimsi
149	C₃H₇N	Azetidine	azet
150	Li₂O₂	dilithium dioxide	li2o2
151	K₂O₂	dipotassium dioxide	k2o2
152	TeO₃	Tellurium trioxide	teo3
153	C₂H₂CO	cyclopropenone	c2h2co
154	HCCCHO	2-propynal	hcccho
155	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
156	H₂CS₃	thiocarbonic acid	h2cs3
157	C₃H₄O	2-Propyn-1-ol	c107197
158	C₃H₄O	Methylketene	c6004440
159	NH₂CONH₂⁺	Urea cation	urea+
160	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
161	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
162	HCOOHH₂O	Formic acid water dimer	hcoohh2o
163	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
164	C₂H₅OO	ethylperoxy radical	c2h5oo
165	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
166	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
167	Na₂F₂	Sodium Fluoride Dimer	na2f2
168	Na₂Cl₂	Disodium dichloride	na2cl2
169	AlBr₃	Aluminum Bromide	albr3
170	ClO₃	Chlorine trioxide	clo3
171	BrO₃^-	Bromate anion	bro3-
172	SbF₃	Antimony Trifluoride	sbf3
173	SbCl₃	Antimony Trichloride	sbcl3
174	AsBr₃	Arsenic tribromide	asbr3
175	NI₃	Nitrogen triiodide	ni3
176	PI₃	Phosphorus triiodide	pi3
177	IF₃	iodone trifluoride	if3
178	CHF₂I	difluoroiodomethane	chf2i
179	CHFClI	fluorochloroiodomethane	chfcli
180	CHCl₂I	dichloroiodomethane	chcl2i
181	CHI₃	Iodoform	chi3
182	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
183	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
184	CH₂ClCHO	chloroacetaldehyde	ch2clcho
185	CH₂CFCH₃	2-fluoropropene	2fpro
186	CH₃CH₂CH₂Br	n-propyl bromide	prbr
187	CH₃CHBrCH₃	i-propyl bromide	iprbr
188	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
189	C₅H₇	1,3-pentadienyl radical	pdyl
190	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
191	C₅H₁₀	Cyclopentane	c287923
192	C₂H₃N₃	1H-1,2,4-Triazole	c288880
193	C₄H₅N	2H-pyrrole	pyrrole2
194	C₄H₅N	3H-pyrrole	pyrrole3
195	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
196	C₃H₆N₂	3-Aminopropionitrile	c151188
197	CaCO₃	Calcium Carbonate	caco3
198	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
199	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
200	C₄H₄O⁺	Furan cation	furan+
201	C₄H₈O	Furan, tetrahydro-	thf
202	C₃H₈O₂	Methane, dimethoxy-	c109875
203	C₄H₁₀O⁺	1-Butanol cation	butanol1+
204	ClONO₂	Chlorine nitrate	clono2
205	TiCl₄	Titanium tetrachloride	ticl4
206	CCl₄⁺	Carbon tetrachloride cation	ccl4+
207	CF₃I	trifluoroiodomethane	cf3i
208	CCl₃I	trichloroiodomethane	ccl3i
209	CFClBrI	fluorochlorobromoiodomethane	cfclbri
210	CF₂I₂	difluorodiiodomethane	cf2i2
211	CCl₂I₂	dichlorodiiodomethane	ccl2i2
212	CBr₃I	tribromoiododmethane	cbr3i
213	CI₄	tetraiodomethane	ci4
214	SiI₄	silicon tetraiodide	sii4
215	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
216	CHClCCHCl	1,3-dichloroallene	chclcchcl
217	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
218	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
219	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
220	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
221	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
222	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
223	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
224	C₄H₉F	1-fluorobutane	butaf1
225	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
226	XeF₄	Xenon tetrafluoride	xef4
227	C₆H₆	2,4-Hexadiyne	hexadiyne
228	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
229	C₆H₆⁺	Benzene cation	c6h6+
230	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
231	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
232	C₆H₁₂	(E)-2-Hexene	e2hexene
233	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
234	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
235	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
236	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
237	C₃H₃N₃	1,3,5-Triazine	triazine135
238	C₅H₅N	E-2,4-pentadienenitrile	bdcn
239	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
240	Li₂CO₃	Lithium Carbonate	li2co3
241	C₄H₄O₂	2(5H)-Furanone	furanone
242	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
243	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
244	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
245	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
246	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
247	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
248	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
249	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
250	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
251	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
252	C₂FCl₃	fluorotrichloroethene	c2fcl3
253	SbCl₅	Antimony pentachloride	sbcl5
254	IF₅	pentafluoroiodine	if5
255	CF₃CHO	trifluoroacetaldehyde	cf3cho
256	CCl₃CHO	trichloroacetaldehyde	ccl3cho
257	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
258	CF₃COOH	trifluoroacetic acid	cf3cooh
259	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
260	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
261	C₇H₈	cycloheptatriene	cht
262	C₇H₈	Quadricyclane	qucy
263	C₇H₁₆	3-methylhexane	hex3m
264	C₆H₇N	2-Methylpyridine	mp
265	C₆H₁₅N	triethylamine	tea
266	C₅H₅NO	2(1H)-Pyridinone	c72762006
267	C₅H₅NO	2(3H)-Pyridinone	c9000048
268	C₅H₅NO	2(5H)-Pyridinone	c9000037
269	C₅H₅NO	2-Pyridinol	c109104
270	C₅H₅NO	3(2H)-Pyridinone	c9000004
271	C₅H₅NO	3(4H)-Pyridinone	c9000026
272	C₅H₅NO	3(6H)-Pyridinone	c9000015
273	C₅H₅NO	3-Pyridinol	c109002
274	C₅H₅NO	4(1H)-Pryidinone	c9000060
275	C₅H₅NO	4(3H)-Pryidinone	c9000059
276	C₅H₅NO	4-Pyridinol	c626642
277	C₆H₆O	2,4-Cyclohexadienone	c24599573
278	C₆H₅SH	Benzenethiol	phsh
279	C₄H₈O₂S	Sulfolane	sulfolane
280	CH(C₂H₃)₃	trivinyl methane	tvm
281	C₆H₁₂O	hexanal	c6h12o
282	C₃H₇OC₃H₇	di-n-propyl ether	propr
283	CF₃COF	trifluoroacetyl fluoride	cf3cof
284	CF₃COCl	trifluoroacetyl chloride	cf3cocl
285	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
286	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
287	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
288	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
289	C₈H₆	benzocyclobutadiene	bcbd
290	C₈H₆	Pentalene	pentalene
291	CH₃C₆H₄CH₃	meta-xylene	mxylene
292	CH₃C₆H₄CH₃	paraxylene	pxylene
293	C₈H₁₆	cyclooctane	cyclooct
294	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
295	C₄O₄^--	squarate dianion	c4o4--
296	C₄H₄N₂O₂	Uracil	uracil
297	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
298	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
299	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
300	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
301	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
302	IF₇	Iodine heptafluoride	if7
303	C₆H₄F₂	metadifluorobenzene	mdfb
304	C₉H₈	Indene	indene
305	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
306	C₉H₂₀	Nonane	nonane
307	C₅H₄N₄	purine	purine
308	C₆H₅NO₂	Nitrobenzene	c6h5no2
309	CH₃COC₆H₅	acetophenone	acph
310	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
311	C₆H₃F₃	Benzene trifluoride 123	bzf3a
312	C₆N₄	Tetracyanoethylene	tcne
313	Fe(CO)₅	Iron pentacarbonyl	ipc
314	Fe(C₅H₅)₂	ferrocene	fecp2
315	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
316	C₁₂H₈	Acenaphthylene	acenaph
317	C₁₂H₁₀	biphenyl	biphenyl
318	C₁₂H₁₀	Heptalene	heptalene
319	C₆H₁₂O₆	Inositol	inositol
320	C₁₄H₁₀	Anthracene	anth
321	C₁₄H₁₀	Phenanthrene	phenanthrene
322	C₁₆H₁₀	Pyrene	pyrene
323	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

Deuterium hydride

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Ca₂

Calcium diatomic

ca2

CaC

Calcium monocarbide

cac

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

CaO

Calcium monoxide

cao

MgS

magnesium sulfide

mgs

CaS

Calcium sulfide

cas

ZnO

zinc monoxide

zno

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

KOH

Potassium hydroxide

koh

MgOH

magnesium hydroxide

mgoh

CaOH

Calcium monohydroxide

caoh

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

CaF

Calcium monofluoride

caf

MgCl

magnesium monochloride

mgcl

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

ZnCl

Zinc monochloride

zncl

CaBr

Calcium monobromide

cabr

AlI

Aluminum monoiodide

ali

100

SbF

Antimony monofluoride

sbf

101

SbCl

Antimony monochloride

sbcl

102

Iodine monoxide

103

Iodine monofluoride

104

ICl

Iodine monochloride

icl

105

IBr

Iodine monobromide

ibr

106

I₂

Iodine diatomic

107

I₂⁺

Iodine diatomic cation

i2+

108

HOI

Hypoiodous acid

hoi

109

FHF

Hydrogen difluoride

fhf

110

H₂F₂

Hydrogen fluoride dimer

h2f2

111

CH₃I

methyl iodide

ch3i

112

SiH₃I

Silyl Iodide

sih3i

113

Zn(CH₃)₂

dimethyl zinc

dmz

114

KCN

Potassium cyanide

kcn

115

CuCN

Copper cyanide

cucn

116

HCNN

diazomethyl radical

hcnn

117

NH₂BHNH₂

diaminoborane

nh2bhnh2

118

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

119

SCTe

Carbon sulfide Telluride

scte

120

TeO₂

Tellurium Dioxide

teo2

121

CS₂H⁺

Carbon disulfide, protonated

cs2h+

122

HNNO

nitrosoazane

hnno

123

CH₃CO^-

Acetyl anion

ch3co-

124

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

125

H₂OH₂CO

water formaldehyde dimer

h2oh2co

126

CH₃OHH₂O

methanol water dimer

ch3ohh2o

127

H₂OCH₃OH

water methanol dimer

h2och3oh

128

ZnF₂

Zinc difluoride

znf2

129

ICN

Cyanogen iodide

icn

130

MgCl₂

Magnesium dichloride

mgcl2

131

CaCl₂

Calcium Chloride

cacl2

132

ZnCl₂

Zinc dichloride

zncl2

133

CaBr₂

Calcium dibromide

cabr2

134

CaF₂

Calcium difluoride

caf2

135

INO

Nitrosyl iodide

ino

136

I₃^-

triiodide

i3-

137

CH₂FI

fluoroiodomethane

ch2fi

138

CH₂ClI

chloroiodomethane

ch2cli

139

CH₂BrI

bromoiodomethane

ch2bri

140

CH₂I₂

Diiodomethane

ch2i2

141

CH₂CHF⁺

fluoroethene cation

ch2chf+

142

C₂H₃I

Vinyl iodide

c2h3i

143

CH₃OCl

methyl hypochlorite

ch3ocl

144

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

145

C₂H₅I

Ethyl iodide

c2h5i

146

XeF₂

Xenon difluoride

xef2

147

B(CH₃)₃

trimethylborane

bme3

148

SiH(CH₃)₃

trimethylsilane

trimsi

149

C₃H₇N

Azetidine

azet

150

Li₂O₂

dilithium dioxide

li2o2

151

K₂O₂

dipotassium dioxide

k2o2

152

TeO₃

Tellurium trioxide

teo3

153

C₂H₂CO

cyclopropenone

c2h2co

154

HCCCHO

2-propynal

hcccho

155

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

156

H₂CS₃

thiocarbonic acid

h2cs3

157

C₃H₄O

2-Propyn-1-ol

c107197

158

C₃H₄O

Methylketene

c6004440

159

NH₂CONH₂⁺

Urea cation

urea+

160

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

161

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

162

HCOOHH₂O

Formic acid water dimer

hcoohh2o

163

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

164

C₂H₅OO

ethylperoxy radical

c2h5oo

165

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

166

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

167

Na₂F₂

Sodium Fluoride Dimer

na2f2

168

Na₂Cl₂

Disodium dichloride

na2cl2

169

AlBr₃

Aluminum Bromide

albr3

170

ClO₃

Chlorine trioxide

clo3

171

BrO₃^-

Bromate anion

bro3-

172

SbF₃

Antimony Trifluoride

sbf3

173

SbCl₃

Antimony Trichloride

sbcl3

174

AsBr₃

Arsenic tribromide

asbr3

175

NI₃

Nitrogen triiodide

ni3

176

PI₃

Phosphorus triiodide

pi3

177

IF₃

iodone trifluoride

if3

178

CHF₂I

difluoroiodomethane

chf2i

179

CHFClI

fluorochloroiodomethane

chfcli

180

CHCl₂I

dichloroiodomethane

chcl2i

181

CHI₃

Iodoform

chi3

182

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

183

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

184

CH₂ClCHO

chloroacetaldehyde

ch2clcho

185

CH₂CFCH₃

2-fluoropropene

2fpro

186

CH₃CH₂CH₂Br

n-propyl bromide

prbr

187

CH₃CHBrCH₃

i-propyl bromide

iprbr

188

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

189

C₅H₇

1,3-pentadienyl radical

pdyl

190

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

191

C₅H₁₀

Cyclopentane

c287923

192

C₂H₃N₃

1H-1,2,4-Triazole

c288880

193

C₄H₅N

2H-pyrrole

pyrrole2

194

C₄H₅N

3H-pyrrole

pyrrole3

195

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

196

C₃H₆N₂

3-Aminopropionitrile

c151188

197

CaCO₃

Calcium Carbonate

caco3

198

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

199

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

200

C₄H₄O⁺

Furan cation

furan+

201

C₄H₈O

Furan, tetrahydro-

thf

202

C₃H₈O₂

Methane, dimethoxy-

c109875

203

C₄H₁₀O⁺

1-Butanol cation

butanol1+

204

ClONO₂

Chlorine nitrate

clono2

205

TiCl₄

Titanium tetrachloride

ticl4

206

CCl₄⁺

Carbon tetrachloride cation

ccl4+

207

CF₃I

trifluoroiodomethane

cf3i

208

CCl₃I

trichloroiodomethane

ccl3i

209

CFClBrI

fluorochlorobromoiodomethane

cfclbri

210

CF₂I₂

difluorodiiodomethane

cf2i2

211

CCl₂I₂

dichlorodiiodomethane

ccl2i2

212

CBr₃I

tribromoiododmethane

cbr3i

213

CI₄

tetraiodomethane

ci4

214

SiI₄

silicon tetraiodide

sii4

215

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

216

CHClCCHCl

1,3-dichloroallene

chclcchcl

217

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

218

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

219

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

220

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

221

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

222

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

223

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

224

C₄H₉F

1-fluorobutane

butaf1

225

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

226

XeF₄

Xenon tetrafluoride

xef4

227

C₆H₆

2,4-Hexadiyne

hexadiyne

228

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

229

C₆H₆⁺

Benzene cation

c6h6+

230

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

231

C₆H₁₂

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

dmcb12t

232

C₆H₁₂

(E)-2-Hexene

e2hexene

233

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

234

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

235

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

236

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

237

C₃H₃N₃

1,3,5-Triazine

triazine135

238

C₅H₅N

E-2,4-pentadienenitrile

bdcn

239

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

240

Li₂CO₃

Lithium Carbonate

li2co3

241

C₄H₄O₂

2(5H)-Furanone

furanone

242

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

243

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

244

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

245

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

246

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

247

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

248

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

249

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

250

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

251

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

252

C₂FCl₃

fluorotrichloroethene

c2fcl3

253

SbCl₅

Antimony pentachloride

sbcl5

254

IF₅

pentafluoroiodine

if5

255

CF₃CHO

trifluoroacetaldehyde

cf3cho

256

CCl₃CHO

trichloroacetaldehyde

ccl3cho

257

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

258

CF₃COOH

trifluoroacetic acid

cf3cooh

259

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

260

C₄H₈Cl₂

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

c2211678

261

C₇H₈

cycloheptatriene

cht

262

C₇H₈

Quadricyclane

qucy

263

C₇H₁₆

3-methylhexane

hex3m

264

C₆H₇N

2-Methylpyridine

265

C₆H₁₅N

triethylamine

tea

266

C₅H₅NO

2(1H)-Pyridinone

c72762006

267

C₅H₅NO

2(3H)-Pyridinone

c9000048

268

C₅H₅NO

2(5H)-Pyridinone

c9000037

269

C₅H₅NO

2-Pyridinol

c109104

270

C₅H₅NO

3(2H)-Pyridinone

c9000004

271

C₅H₅NO

3(4H)-Pyridinone

c9000026

272

C₅H₅NO

3(6H)-Pyridinone

c9000015

273

C₅H₅NO

3-Pyridinol

c109002

274

C₅H₅NO

4(1H)-Pryidinone

c9000060

275

C₅H₅NO

4(3H)-Pryidinone

c9000059

276

C₅H₅NO

4-Pyridinol

c626642

277

C₆H₆O

2,4-Cyclohexadienone

c24599573

278

C₆H₅SH

Benzenethiol

phsh

279

C₄H₈O₂S

Sulfolane

sulfolane

280

CH(C₂H₃)₃

trivinyl methane

tvm

281

C₆H₁₂O

hexanal

c6h12o

282

C₃H₇OC₃H₇

di-n-propyl ether

propr

283

CF₃COF

trifluoroacetyl fluoride

cf3cof

284

CF₃COCl

trifluoroacetyl chloride

cf3cocl

285

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

286

CF₃CHCl₂

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

cf3chcl2

287

CHCl₂CClF₂

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

chcl2cclf2

288

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

289

C₈H₆

benzocyclobutadiene

bcbd

290

C₈H₆

Pentalene

pentalene

291

CH₃C₆H₄CH₃

meta-xylene

mxylene

292

CH₃C₆H₄CH₃

paraxylene

pxylene

293

C₈H₁₆

cyclooctane

cyclooct

294

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

295

C₄O₄^--

squarate dianion

c4o4--

296

C₄H₄N₂O₂

Uracil

uracil

297

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

298

CF₂ClCF₂Cl

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

cf2clcf2cl

299

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

300

CF₂ClCFCl₂

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

cf2clcfcl2

301

CF₃CCl₃

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

cf3ccl3

302

IF₇

Iodine heptafluoride

if7

303

C₆H₄F₂

metadifluorobenzene

mdfb

304

C₉H₈

Indene

indene

305

C₉H₈

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

snt

306

C₉H₂₀

Nonane

nonane

307

C₅H₄N₄

purine

308

C₆H₅NO₂

Nitrobenzene

c6h5no2

309

CH₃COC₆H₅

acetophenone

acph

310

C₃Cl₃N₃

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

c3cl3n3

311

C₆H₃F₃

Benzene trifluoride 123

bzf3a

312

C₆N₄

Tetracyanoethylene

tcne

313

Fe(CO)₅

Iron pentacarbonyl

ipc

314

Fe(C₅H₅)₂

ferrocene

fecp2

315

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

316

C₁₂H₈

Acenaphthylene

acenaph

317

C₁₂H₁₀

biphenyl

318

C₁₂H₁₀

Heptalene

heptalene

319

C₆H₁₂O₆

Inositol

inositol

320

C₁₄H₁₀

Anthracene

anth

321

C₁₄H₁₀

Phenanthrene

phenanthrene

322

C₁₆H₁₀

Pyrene

pyrene

323

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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