CCCBDB List of Species with completed calculations

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List of which calculations are completed at HF /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	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	Be	Beryllium atom	¹S	K_h
28	Be^-	Beryllium atom anion	²P	K_h
29	Be⁺	Beryllium atom cation	²S	K_h
30	Mg	Magnesium atom	¹S	K_h
31	Mg^-	Magnesium atom anion	²P	K_h
32	Mg⁺	Magnesium atom cation	²S	K_h
33	BeH	beryllium monohydride	²Σ	C_∞v
34	BeH^-	berylium monohydride anion	¹Σ	C_∞v
35	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
36	MgH	magnesium monohydride	²Σ	C_∞v
37	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
38	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
39	TiH	Titanium monohydride	⁴Φ	C_∞v
40	ZnH⁺	Zinc, protonated
41	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
42	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
43	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
44	BeH₂⁺	Beryllium dihydride cation
45	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
46	B	Boron atom	²P	K_h
47	B	Boron atom	⁴P	K_h
48	B^-	Boron atom anion	³P	K_h
49	B⁺	Boron atom cation	¹S	K_h
50	Al	Aluminum atom	²P	K_h
51	Al^-	Aluminum atom anion	³P	K_h
52	Al⁺	Aluminum atom cation	¹S	K_h
53	Sc	Scandium atom	²D	K_h
54	Sc⁺	Scandium cation	³D	K_h
55	Ga	Gallium atom	²P
56	Ga^-	Gallium atom anion	³P	O_h
57	Ga⁺	Gallium atom cation	¹S
58	BH	Boron monohydride	¹Σ	C_∞v
59	BH	Boron monohydride	³Π	C_∞v
60	BH^-	boron monohydride anion	²Π	C_∞v
61	BH^-	boron monohydride anion	⁴Σ	C_∞v
62	BH⁺	boron monohydride cation	²Σ	C_∞v
63	AlH	aluminum monohydride	¹Σ	C_∞v
64	AlH^-	aluminum monohydride anion	²Π	C_∞v
65	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
66	ScH	Scandium monohydride	¹Σ	C_∞v
67	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
68	GaH	Gallium monohydride	¹Σ	C_∞v
69	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
70	BH₂	boron dihydride	²A₁	C_2v
71	BH₂^-	boron dihydride anion	³B₁	C_2v
72	BH₂^-	boron dihydride anion	¹A₁	C_2v
73	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
74	AlH₂	aluminum dihydride	²A₁	C_2v
75	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
76	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
77	BH₃	boron trihydride	¹A₁^'	D_3h
78	BH₃^-	boron trihydride anion	²A₂^"	D_3h
79	BH₃⁺	boron trihydride cation	²E^'	D_3h
80	BH₃⁺	boron trihydride cation	²B₂	C_2v
81	BH₃⁺	boron trihydride cation		C_2v
82	AlH₃	aluminum trihydride	¹A₁^'	D_3h
83	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
84	AlH₃^-	aluminum trihydride anion		C_3v
85	AlH₃⁺	aluminum trihydride cation	²E	D_3h
86	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
87	ScH₃	Scandium trihydride	¹A₁^'	D_3h
88	ScH₃	Scandium trihydride	¹A₁	C_3v
89	GaH₃	Gallium trihydride	¹A₁^'	D_3h
90	BH₄	borohydride	²B₂	C_2v
91	BH₄^-	borohydride anion	¹A₁	T_d
92	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
93	C	Carbon atom	³P₀	K_h
94	C	Carbon atom	³P₁	K_h
95	C^-	Carbon atom anion	⁴S	K_h
96	C^-	Carbon atom anion	²D	K_h
97	C⁺	Carbon atom cation	²P	K_h
98	Si	Silicon atom	³P	K_h
99	Si	Silicon atom	¹S	K_h
100	Si^-	Silicon atom anion	⁴S	K_h
101	Si⁺	Silicon atom cation	²P	K_h
102	Ge	Germanium atom	³P	K_h
103	Ge^-	Germanium anion	⁴S	K_h
104	Ge⁺	Germanium cation	²P	K_h
105	CH	Methylidyne	²Π_1/2	C_∞v
106	CH	Methylidyne	⁴Σ^-	C_∞v
107	CH^-	methylidyne anion	³Σ	C_∞v
108	CH⁺	Methylidyne cation	¹Σ	C_∞v
109	SiH	Silylidyne	²Π	C_∞v
110	SiH^-	silicon monohydride anion	³Σ	C_∞v
111	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
112	GeH	germylidene	²Π	C_∞v
113	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
114	CH₂	Methylene	³B₁	C_2v
115	CH₂	Methylene	³Σ_G	D_∞h
116	CH₂	Methylene	¹A₁	C_2v
117	CH₂^-	methylene anion	²B₁	C_2v
118	CH₂⁺	methylene cation	²A₁	C_2v
119	CH₂⁺	methylene cation	²Π	D_∞h
120	SiH₂	silicon dihydride	¹A₁	C_2v
121	SiH₂	silicon dihydride	³B₁	C_2v
122	SiH₂^-	silicon dihydride anion	²B₁	C_2v
123	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
124	GeH₂	germylene	¹A₁	C_2v
125	GeH₂^-	germylene anion	²B₁	C_2v
126	CH₃	Methyl radical	²A₁	D_3h
127	CH₃^-	methyl anion	¹A₁	C_3v
128	CH₃⁺	methyl cation	¹A₁^'	D_3h
129	SiH₃	Silyl radical	²A₁	C_3v
130	SiH₃^-	Silyl anion	¹A₁	C_3v
131	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
132	GeH₃	Germyl radical	²A₁	C_3v
133	GeH₃⁺	germyl cation	¹A₁^'	D_3h
134	CD₄	methane-d4	¹A₁	T_d
135	CH₂D₂	methane-d2	¹A₁	C_2v
136	CH₃D	methane-d	¹A₁	C_3v
137	CH₄	Methane	¹A₁	T_d
138	CH₄^-	Methane anion	²A₁	T_d
139	CH₄^-	Methane anion	²A₁	C_3v
140	CH₄⁺	Methane cation	²B₁	C_2v
141	CH₄⁺	Methane cation	²T₂	T_d
142	CH₄⁺	Methane cation	²B₂	D_2d
143	CHD₃	methane-d3	¹A₁	C_3v
144	SiH₂D₂	silane-d2
145	SiH₄	Silane	¹A₁	T_d
146	GeH₄	Germane	¹A₁	T_d
147	SiH₅⁺	Silane, protonated
148	N	Nitrogen atom	⁴S	K_h
149	N^-	Nitrogen atom anion	³S	K_h
150	N⁺	Nitrogen atom cation	³P	K_h
151	P	Phosphorus atom	⁴S	K_h
152	P^-	Phosphorus atom anion	³P	K_h
153	P⁺	Phosphorus atom cation	³P	K_h
154	V	Vanadium atom	⁴F	K_h
155	V⁺	Vanadium atom cation	⁵D	K_h
156	As	Arsenic atomic	⁴S	K_h
157	As^-	Arsenic anion	³P	K_h
158	As⁺	Arsenic cation	³P	K_h
159	NH	Imidogen	³Σ^-	C_∞v
160	NH	Imidogen	¹Σ⁺	C_∞v
161	NH^-	Imidogen anion	²Π	C_∞v
162	NH⁺	imidogen cation	²Π	C_∞v
163	PH	phosphorus monohydride	³Σ^-	C_∞v
164	PH	phosphorus monohydride	¹Δ	C_∞v
165	PH^-	phosphorus monohydride anion	²Π	C_∞v
166	PH⁺	phosphorus monohydride cation	²Π	C_∞v
167	AsH	Arsenic monohydride	³Σ	C_∞v
168	AsH	Arsenic monohydride	¹Σ	C_∞v
169	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
170	ND₂	Amidogen-d2	²B₁	C_2v
171	NH₂	Amino radical	²B₁	C_2v
172	NH₂^-	amino anion	¹A₁	C_2v
173	NH₂⁺	Amino cation	³B₁	C_2v
174	NH₂⁺	Amino cation	¹A₁	C_2v
175	PH₂	Phosphino radical	²B₁	C_2v
176	PH₂^-	Phosphino anion	¹A₁	C_2v
177	PH₂⁺	Phosphino cation	¹A₁	C_2v
178	AsH₂	Arsenic dihydride	²A₁	C_2v
179	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
180	ND₃	Ammonia-d3	¹A₁	C_3v
181	NH₃	Ammonia	¹A₁	C_3v
182	NH₃^-	Ammonia anion	²A₁	C_3v
183	NH₃⁺	ammonia cation	²A₂^"	D_3h
184	PH₃	Phosphine	¹A₁	C_3v
185	PH₃⁺	Phosphine cation	²A₁	C_3v
186	AsH₃	Arsine	¹A₁	C_3v
187	AsH₃⁺	Arsine cation	²A₁	C_3v
188	AsH₄⁺	Arsonium
189	NH₄	Ammonium radical
190	NH₄⁺	ammonium cation	¹A₁	T_d
191	PH₄	Phosphoranyl radical
192	PH₄⁺	phosphonium cation
193	O	Oxygen atom	³S	K_h
194	O^-	Oxygen atom anion	²P	K_h
195	O⁺	Oxygen atom cation	⁴S	K_h
196	S	Sulfur atom	³P	K_h
197	S	Sulfur atom
198	S^-	Sulfur atom anion	²P	K_h
199	S⁺	Sulfur atom cation	⁴S	K_h
200	Se	Selenium atom	³P	K_h
201	Se^-	Selenium atom anion	²P	K_h
202	Se⁺	Selenium atom cation	⁴S	K_h
203	DO	Hydroxyl-d	²Π	C_∞v
204	OH	Hydroxyl radical	²Π	C_∞v
205	OH^-	hydroxide anion	¹Σ	C_∞v
206	OH⁺	hydoxyl cation	³Σ	C_∞v
207	OH⁺	hydoxyl cation	¹Σ	C_∞v
208	DS	Mercapto-d	²Π	C_∞v
209	HS	Mercapto radical	²Π	C_∞v
210	HS^-	mercapto anion	¹Σ	C_∞v
211	HS⁺	sulfur monohydride cation	³Σ	C_∞v
212	CrH	Chromium hydride	⁶Σ	C_∞v
213	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
214	HSe	Selenium monohydride	²Π	C_∞v
215	HSe^-	selenium monohydride anion	¹Σ	C_∞v
216	HSe⁺	selenium monohydride cation	³Σ	C_∞v
217	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
218	D₂O	Deuterium oxide	¹A₁	C_2v
219	H₂O	Water	¹A₁	C_2v
220	H₂O^-	water anion	²A₁	C_2v
221	H₂O^-	water anion	²A^'	C_s
222	H₂O⁺	water cation	²B₁	C_2v
223	HDO	Water-d1	¹A₁	C_2v
224	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
225	H₂S	Hydrogen sulfide	¹A₁	C_2v
226	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
227	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
228	H₂Se	Hydrogen selenide	¹A₁	C_2v
229	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
230	H₃O⁺	hydronium cation	¹A₁	C_3v
231	H₃S⁺	Sulfonium cation	¹A₁	C_3v
232	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
233	F	Fluorine atom	²P	K_h
234	F^-	Fluorine atom anion	¹S	K_h
235	F⁺	Fluorine atom cation	³S	K_h
236	F⁺	Fluorine atom cation	¹D	K_h
237	Cl	Chlorine atom	²P	K_h
238	Cl^-	Chlorine atom anion	¹S	K_h
239	Cl⁺	Chlorine atom cation	³P	K_h
240	Cl⁺	Chlorine atom cation	¹D	K_h
241	Br	Bromine atom	²P	K_h
242	Br^-	Bromine atom anion	¹S	K_h
243	Br⁺	Bromine atom cation	³P	K_h
244	DF	Hydrofluoric acid-d	¹Σ	C_∞v
245	HF	Hydrogen fluoride	¹Σ	C_∞v
246	HF^-	hydrogen fluoride anion	²Σ	C_∞v
247	HF⁺	hydrogen fluoride cation	²Π	C_∞v
248	DCl	Hydrochloric acid-d	¹Σ	C_∞v
249	HCl	Hydrogen chloride	¹Σ	C_∞v
250	HCl^-	hydrogen chloride anion	²Σ	C_∞v
251	HCl⁺	hydrogen chloride cation	²Π	C_∞v
252	HBr	hydrogen bromide	¹Σ	C_∞v
253	HBr^-	hydrogen bromide anion	²Σ	C_∞v
254	HBr⁺	hydrogen bromide cation	²Π	C_∞v
255	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
256	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
257	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
258	Ne	Neon atom	¹S	K_h
259	Ne	Neon atom
260	Ne^-	Neon atom anion	²S	K_h
261	Ne⁺	Neon atom cation	²P	K_h
262	Ar	Argon atom	¹S	K_h
263	Ar^-	Argon atom anion	²S	K_h
264	Ar⁺	Argon atom cation	²P	K_h
265	Kr	Krypton atom	¹S	K_h
266	Kr⁺	Krypton cation	²P	K_h
267	HeLi⁺	Helium Lithium cation
268	NeH	neon hydrogen	²Σ	C_∞v
269	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
270	ArH⁺	Argon hydride cation	¹Σ	C_∞v
271	KrH⁺	Protonated Krypton	¹Σ	C_∞v
272	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
273	Li₂	Lithium diatomic	¹Σ_g	D_∞v
274	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
275	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
276	NaLi	lithium sodium	¹Σ	C_∞v
277	NaLi^-	lithium sodium anion	²Σ	C_∞v
278	NaLi⁺	lithium sodium cation	²Σ	C_∞v
279	Na₂	Sodium diatomic	¹Σ_g	D_∞h
280	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
281	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
282	LiBe	Lithium Beryllium	²Σ	C_∞v
283	LiMg	Lithium magnesium	²Σ	C_∞v
284	NaBe	Sodium Beryllium	²Σ	C_∞v
285	NaMg	Sodium Magnesium	²Σ	C_∞v
286	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
287	Be₂	Beryllium diatomic	³Π_g	D_∞h
288	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
289	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
290	BeMg	Beryllium Magnesium	¹Σ	C_∞v
291	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
292	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
293	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
294	LiB	Lithium boride	³Π	C_∞v
295	LiAl	Lithium Aluminum
296	NaAl	Sodium aluminum	¹Σ	C_∞v
297	BeB	Beryllium monoboride	²Π	C_∞v
298	B₂	Boron diatomic	³Σ_g	D_∞h
299	B₂	Boron diatomic	¹Σ_g	D_∞h
300	B₂	Boron diatomic	⁵Σ_u	D_∞h
301	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
302	B₂⁺	Boron diatomic cation	²Π	D_∞h
303	BAl	Boron Aluminum	³Σ	C_∞v
304	Al₂	Aluminum diatomic	³Σ_g	D_∞h
305	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
306	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
307	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
308	BGa	Boron Gallium	³Σ	C_∞v
309	AlGa	Aluminum Gallium	³Σ	C_∞v
310	AlGa	Aluminum Gallium	¹Σ	C_∞v
311	Ga₂	Gallium diatomic	³P_iu
312	HBBH	Diborane(2)	³Σ_G	D_∞h
313	LiBH₄	Lithium borohydride	¹A₁	C_3v
314	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
315	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
316	B₂H₆	Diborane	¹A_g	D_2h
317	B₂H₆⁺	Diborane cation
318	Al₂H₆	dialane	¹A_G	D_2h
319	Ga₂H₆	digallane	¹A_G	D_2h
320	LiC	Lithium Carbide	⁴Σ	C_∞v
321	BeC	Beryllium Carbide	³Σ^-	C_∞v
322	BeC	Beryllium Carbide
323	BC	boron monocarbide	⁴Σ^-	C_∞v
324	BC	boron monocarbide	²Π	C_∞v
325	BC^-	boron monocarbide anion	³Π_u	C_∞v
326	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
327	BC⁺	boron monocarbide cation	³Σ	C_∞v
328	BC⁺	boron monocarbide cation	¹Σ	C_∞v
329	AlC	Aluminum carbide	⁴Σ	C_∞v
330	BSi	Boron silicide	⁴Σ	C_∞v
331	BSi	Boron silicide	²Σ	C_∞v
332	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
333	C₂	Carbon diatomic	³Π_u	D_∞h
334	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
335	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
336	C₂⁺	carbon diatomic cation	²Π	D_∞h
337	SiC	silicon monocarbide	³Σ	C_∞v
338	SiC	silicon monocarbide	¹Σ	C_∞v
339	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
340	SiC⁺	silicon monocarbide cation	²Π	C_∞v
341	Si₂	Silicon diatomic	³Σ_g	D_∞h
342	Si₂	Silicon diatomic	¹Σ_g	D_∞h
343	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
344	Si₂⁺	silcon diatomic cation	²Π	D_∞h
345	GeC	Germanium monocarbide	¹Σ	C_∞v
346	GeC	Germanium monocarbide
347	SiGe	Silicon Germanium
348	Ge₂	Germanium diatomic	³Σ_g	D_∞h
349	C₂H	Ethynyl radical	²Σ	C_∞v
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

Deuterium hydride

¹Σ_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

100

Si^-

Silicon atom anion

⁴S

K_h

101

Si⁺

Silicon atom cation

²P

K_h

102

Germanium atom

³P

K_h

103

Ge^-

Germanium anion

⁴S

K_h

104

Ge⁺

Germanium cation

²P

K_h

105

Methylidyne

²Π_1/2

C_∞v

106

Methylidyne

⁴Σ^-

C_∞v

107

CH^-

methylidyne anion

³Σ

C_∞v

108

CH⁺

Methylidyne cation

¹Σ

C_∞v

109

SiH

Silylidyne

²Π

C_∞v

110

SiH^-

silicon monohydride anion

³Σ

C_∞v

111

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

112

GeH

germylidene

²Π

C_∞v

113

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

114

CH₂

Methylene

³B₁

C_2v

115

CH₂

Methylene

³Σ_G

D_∞h

116

CH₂

Methylene

¹A₁

C_2v

117

CH₂^-

methylene anion

²B₁

C_2v

118

CH₂⁺

methylene cation

²A₁

C_2v

119

CH₂⁺

methylene cation

²Π

D_∞h

120

SiH₂

silicon dihydride

¹A₁

C_2v

121

SiH₂

silicon dihydride

³B₁

C_2v

122

SiH₂^-

silicon dihydride anion

²B₁

C_2v

123

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

124

GeH₂

germylene

¹A₁

C_2v

125

GeH₂^-

germylene anion

²B₁

C_2v

126

CH₃

Methyl radical

²A₁

D_3h

127

CH₃^-

methyl anion

¹A₁

C_3v

128

CH₃⁺

methyl cation

¹A₁^'

D_3h

129

SiH₃

Silyl radical

²A₁

C_3v

130

SiH₃^-

Silyl anion

¹A₁

C_3v

131

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

132

GeH₃

Germyl radical

²A₁

C_3v

133

GeH₃⁺

germyl cation

¹A₁^'

D_3h

134

CD₄

methane-d4

¹A₁

T_d

135

CH₂D₂

methane-d2

¹A₁

C_2v

136

CH₃D

methane-d

¹A₁

C_3v

137

CH₄

Methane

¹A₁

T_d

138

CH₄^-

Methane anion

²A₁

T_d

139

CH₄^-

Methane anion

²A₁

C_3v

140

CH₄⁺

Methane cation

²B₁

C_2v

141

CH₄⁺

Methane cation

²T₂

T_d

142

CH₄⁺

Methane cation

²B₂

D_2d

143

CHD₃

methane-d3

¹A₁

C_3v

144

SiH₂D₂

silane-d2

145

SiH₄

Silane

¹A₁

T_d

146

GeH₄

Germane

¹A₁

T_d

147

SiH₅⁺

Silane, protonated

148

Nitrogen atom

⁴S

K_h

149

N^-

Nitrogen atom anion

³S

K_h

150

N⁺

Nitrogen atom cation

³P

K_h

151

Phosphorus atom

⁴S

K_h

152

P^-

Phosphorus atom anion

³P

K_h

153

P⁺

Phosphorus atom cation

³P

K_h

154

Vanadium atom

⁴F

K_h

155

V⁺

Vanadium atom cation

⁵D

K_h

156

Arsenic atomic

⁴S

K_h

157

As^-

Arsenic anion

³P

K_h

158

As⁺

Arsenic cation

³P

K_h

159

Imidogen

³Σ^-

C_∞v

160

Imidogen

¹Σ⁺

C_∞v

161

NH^-

Imidogen anion

²Π

C_∞v

162

NH⁺

imidogen cation

²Π

C_∞v

163

phosphorus monohydride

³Σ^-

C_∞v

164

phosphorus monohydride

¹Δ

C_∞v

165

PH^-

phosphorus monohydride anion

²Π

C_∞v

166

PH⁺

phosphorus monohydride cation

²Π

C_∞v

167

AsH

Arsenic monohydride

³Σ

C_∞v

168

AsH

Arsenic monohydride

¹Σ

C_∞v

169

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

170

ND₂

Amidogen-d2

²B₁

C_2v

171

NH₂

Amino radical

²B₁

C_2v

172

NH₂^-

amino anion

¹A₁

C_2v

173

NH₂⁺

Amino cation

³B₁

C_2v

174

NH₂⁺

Amino cation

¹A₁

C_2v

175

PH₂

Phosphino radical

²B₁

C_2v

176

PH₂^-

Phosphino anion

¹A₁

C_2v

177

PH₂⁺

Phosphino cation

¹A₁

C_2v

178

AsH₂

Arsenic dihydride

²A₁

C_2v

179

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

180

ND₃

Ammonia-d3

¹A₁

C_3v

181

NH₃

Ammonia

¹A₁

C_3v

182

NH₃^-

Ammonia anion

²A₁

C_3v

183

NH₃⁺

ammonia cation

²A₂^"

D_3h

184

PH₃

Phosphine

¹A₁

C_3v

185

PH₃⁺

Phosphine cation

²A₁

C_3v

186

AsH₃

Arsine

¹A₁

C_3v

187

AsH₃⁺

Arsine cation

²A₁

C_3v

188

AsH₄⁺

Arsonium

189

NH₄

Ammonium radical

190

NH₄⁺

ammonium cation

¹A₁

T_d

191

PH₄

Phosphoranyl radical

192

PH₄⁺

phosphonium cation

193

Oxygen atom

³S

K_h

194

O^-

Oxygen atom anion

²P

K_h

195

O⁺

Oxygen atom cation

⁴S

K_h

196

Sulfur atom

³P

K_h

197

Sulfur atom

198

S^-

Sulfur atom anion

²P

K_h

199

S⁺

Sulfur atom cation

⁴S

K_h

200

Selenium atom

³P

K_h

201

Se^-

Selenium atom anion

²P

K_h

202

Se⁺

Selenium atom cation

⁴S

K_h

203

Hydroxyl-d

²Π

C_∞v

204

Hydroxyl radical

²Π

C_∞v

205

OH^-

hydroxide anion

¹Σ

C_∞v

206

OH⁺

hydoxyl cation

³Σ

C_∞v

207

OH⁺

hydoxyl cation

¹Σ

C_∞v

208

Mercapto-d

²Π

C_∞v

209

Mercapto radical

²Π

C_∞v

210

HS^-

mercapto anion

¹Σ

C_∞v

211

HS⁺

sulfur monohydride cation

³Σ

C_∞v

212

CrH

Chromium hydride

⁶Σ

C_∞v

213

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

214

HSe

Selenium monohydride

²Π

C_∞v

215

HSe^-

selenium monohydride anion

¹Σ

C_∞v

216

HSe⁺

selenium monohydride cation

³Σ

C_∞v

217

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

218

D₂O

Deuterium oxide

¹A₁

C_2v

219

H₂O

Water

¹A₁

C_2v

220

H₂O^-

water anion

²A₁

C_2v

221

H₂O^-

water anion

²A^'

C_s

222

H₂O⁺

water cation

²B₁

C_2v

223

HDO

Water-d1

¹A₁

C_2v

224

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

225

H₂S

Hydrogen sulfide

¹A₁

C_2v

226

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

227

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

228

H₂Se

Hydrogen selenide

¹A₁

C_2v

229

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

230

H₃O⁺

hydronium cation

¹A₁

C_3v

231

H₃S⁺

Sulfonium cation

¹A₁

C_3v

232

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

233

Fluorine atom

²P

K_h

234

F^-

Fluorine atom anion

¹S

K_h

235

F⁺

Fluorine atom cation

³S

K_h

236

F⁺

Fluorine atom cation

¹D

K_h

237

Chlorine atom

²P

K_h

238

Cl^-

Chlorine atom anion

¹S

K_h

239

Cl⁺

Chlorine atom cation

³P

K_h

240

Cl⁺

Chlorine atom cation

¹D

K_h

241

Bromine atom

²P

K_h

242

Br^-

Bromine atom anion

¹S

K_h

243

Br⁺

Bromine atom cation

³P

K_h

244

Hydrofluoric acid-d

¹Σ

C_∞v

245

Hydrogen fluoride

¹Σ

C_∞v

246

HF^-

hydrogen fluoride anion

²Σ

C_∞v

247

HF⁺

hydrogen fluoride cation

²Π

C_∞v

248

DCl

Hydrochloric acid-d

¹Σ

C_∞v

249

HCl

Hydrogen chloride

¹Σ

C_∞v

250

HCl^-

hydrogen chloride anion

²Σ

C_∞v

251

HCl⁺

hydrogen chloride cation

²Π

C_∞v

252

HBr

hydrogen bromide

¹Σ

C_∞v

253

HBr^-

hydrogen bromide anion

²Σ

C_∞v

254

HBr⁺

hydrogen bromide cation

²Π

C_∞v

255

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

256

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

257

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

258

Neon atom

¹S

K_h

259

Neon atom

260

Ne^-

Neon atom anion

²S

K_h

261

Ne⁺

Neon atom cation

²P

K_h

262

Argon atom

¹S

K_h

263

Ar^-

Argon atom anion

²S

K_h

264

Ar⁺

Argon atom cation

²P

K_h

265

Krypton atom

¹S

K_h

266

Kr⁺

Krypton cation

²P

K_h

267

HeLi⁺

Helium Lithium cation

268

NeH

neon hydrogen

²Σ

C_∞v

269

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

270

ArH⁺

Argon hydride cation

¹Σ

C_∞v

271

KrH⁺

Protonated Krypton

¹Σ

C_∞v

272

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

273

Li₂

Lithium diatomic

¹Σ_g

D_∞v

274

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

275

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

276

NaLi

lithium sodium

¹Σ

C_∞v

277

NaLi^-

lithium sodium anion

²Σ

C_∞v

278

NaLi⁺

lithium sodium cation

²Σ

C_∞v

279

Na₂

Sodium diatomic

¹Σ_g

D_∞h

280

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

281

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

282

LiBe

Lithium Beryllium

²Σ

C_∞v

283

LiMg

Lithium magnesium

²Σ

C_∞v

284

NaBe

Sodium Beryllium

²Σ

C_∞v

285

NaMg

Sodium Magnesium

²Σ

C_∞v

286

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

287

Be₂

Beryllium diatomic

³Π_g

D_∞h

288

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

289

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

290

BeMg

Beryllium Magnesium

¹Σ

C_∞v

291

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

292

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

293

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

294

LiB

Lithium boride

³Π

C_∞v

295

LiAl

Lithium Aluminum

296

NaAl

Sodium aluminum

¹Σ

C_∞v

297

BeB

Beryllium monoboride

²Π

C_∞v

298

B₂

Boron diatomic

³Σ_g

D_∞h

299

B₂

Boron diatomic

¹Σ_g

D_∞h

300

B₂

Boron diatomic

⁵Σ_u

D_∞h

301

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

302

B₂⁺

Boron diatomic cation

²Π

D_∞h

303

BAl

Boron Aluminum

³Σ

C_∞v

304

Al₂

Aluminum diatomic

³Σ_g

D_∞h

305

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

306

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

307

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

308

BGa

Boron Gallium

³Σ

C_∞v

309

AlGa

Aluminum Gallium

³Σ

C_∞v

310

AlGa

Aluminum Gallium

¹Σ

C_∞v

311

Ga₂

Gallium diatomic

³P_iu

312

HBBH

Diborane(2)

³Σ_G

D_∞h

313

LiBH₄

Lithium borohydride

¹A₁

C_3v

314

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

315

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

316

B₂H₆

Diborane

¹A_g

D_2h

317

B₂H₆⁺

Diborane cation

318

Al₂H₆

dialane

¹A_G

D_2h

319

Ga₂H₆

digallane

¹A_G

D_2h

320

LiC

Lithium Carbide

⁴Σ

C_∞v

321

BeC

Beryllium Carbide

³Σ^-

C_∞v

322

BeC

Beryllium Carbide

323

boron monocarbide

⁴Σ^-

C_∞v

324

boron monocarbide

²Π

C_∞v

325

BC^-

boron monocarbide anion

³Π_u

C_∞v

326

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

327

BC⁺

boron monocarbide cation

³Σ

C_∞v

328

BC⁺

boron monocarbide cation

¹Σ

C_∞v

329

AlC

Aluminum carbide

⁴Σ

C_∞v

330

BSi

Boron silicide

⁴Σ

C_∞v

331

BSi

Boron silicide

²Σ

C_∞v

332

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

333

C₂

Carbon diatomic

³Π_u

D_∞h

334

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

335

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

336

C₂⁺

carbon diatomic cation

²Π

D_∞h

337

SiC

silicon monocarbide

³Σ

C_∞v

338

SiC

silicon monocarbide

¹Σ

C_∞v

339

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

340

SiC⁺

silicon monocarbide cation

²Π

C_∞v

341

Si₂

Silicon diatomic

³Σ_g

D_∞h

342

Si₂

Silicon diatomic

¹Σ_g

D_∞h

343

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

344

Si₂⁺

silcon diatomic cation

²Π

D_∞h

345

GeC

Germanium monocarbide

¹Σ

C_∞v

346

GeC

Germanium monocarbide

347

SiGe

Silicon Germanium

348

Ge₂

Germanium diatomic

³Σ_g

D_∞h

349

C₂H

Ethynyl radical

²Σ

C_∞v

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

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

846

CH₃F⁺

methyl fluoride cation

847

CD₃F

methylfluoride-d3

¹A₁

C_3v

848

CH₃F

Methyl fluoride

¹A₁

C_3v

849

CD₃Cl

methyl chloride d3

¹A₁

C_3v

850

CH₃Cl

Methyl chloride

¹A₁

C_3v

851

CH₃Cl⁺

Methyl chloride cation

852

SiH₃F

monofluorosilane

¹A₁

C_3v

853

SiH₃Cl

chlorosilane

¹A₁

C₁

854

CH₃Br

methyl bromide

¹A₁

C_3v

855

GeH₃F

monofluorogermane

856

GeH₃Cl

monochlorogermane

857

SiH₃Br

bromosilane

¹A₁

C_3v

858

NH₃Cl⁺

protonated monochloroammonia

859

CH₃ClH⁺

methyl chloride, protonated

860

NH₄Cl

Ammonium chloride

861

LiNe⁺

Lithium Neon cation

862

Ne₂

Neon diatomic

¹Σ_g

D_∞h

863

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

864

Ar₂

Argon diatomic

¹S_g

D_∞h

865

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

866

Li₃

Lithium trimer

²B₂

C_2v

867

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

868

C₃

carbon trimer

¹Σ_g

D_∞h

869

C₃

carbon trimer

¹A₁

C_2v

870

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

871

SiC₂

Silicon dicarbide

872

C₃H₃

cyclopropenyl radical

²A^'

C_s

873

C₃H₃

Propargyl radical

²B₁

C_s

874

C₃H₃^-

Propargyl anion

¹A^'

C_s

875

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

876

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

877

C₃H₄

cyclopropene

¹A₁

C_2v

878

CH₂CCH₂

allene

¹A₁

D_2d

879

CH₃CCH

propyne

¹A^'

C_3v

880

C₃H₅

Allyl radical

²A₂

C_2v

881

C₃H₅⁺

Allyl cation

¹A₁

C_2v

882

CH₃CHCH

1-propenyl radical

²A^'

C_s

883

C₃H₆

Cyclopropane

¹A₁^'

D_3h

884

CH₂CHCH₃

Propene

¹A^'

C_s

885

C₃H₇

n-Propyl radical

²A^"

C₁

886

C₃H₇⁺

cyclopropane, protonated

887

CH₃CHCH₃

Isopropyl radical

²A

C₂

888

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

889

C₃H₈

Propane

¹A₁

C_2v

890

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

891

Si₃H₈

trisilane

892

LiCN

lithium cyanide

¹Σ

C*V LiCN

893

LiCN

lithium cyanide

¹A^'

C_s

894

LiCN

lithium cyanide

¹Σ

C*V LiNC

895

NaCN

Sodium Cyanide

¹Σ

C_∞v

896

NaCN

Sodium Cyanide

¹A

C_s

897

NaCN

Sodium Cyanide

¹Σ

C_∞v

898

ZnCN

Zinc monocyanide

²Σ

C_∞v

899

ZnNC

Zinc isocyanide

²Σ

C_∞v

900

AlCN

Aluminum monocyanide

901

AlNC

Aluminum isocyanide

902

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

903

CNN

Diazocarbene

904

NCN

Cyanoimidogen

³Σ_g

D_∞h

905

NCN

Cyanoimidogen

¹Σ_g

D_∞h

906

N₃

azide radical

²Π_g

D_∞h

907

N₃^-

azide anion

¹Σ_G

D_∞h

908

N₃⁺

azide cation

³Σ_g

D_∞h

909

N₃⁺

azide cation

³Σ

C_∞v

910

HCCN

cyanomethylene

³A^"

C_s

911

HCCN

cyanomethylene

³Σ

C_∞v

912

HCCN

cyanomethylene

913

HN₃

hydrogen azide

¹A^'

C_s

914

HN₃⁺

Hydrazoic acid cation

915

HNCNH

diiminomethane

¹A

C₂

916

CH₂N₂

diazirine

¹A₁

C_2v

917

CH₂NN

diazomethane

¹A₁

C_2v

918

NH₂CN

cyanamide

¹A^'

C_s

919

NH₂CN

cyanamide

¹A₁

C_2v

920

HNNNH⁺

1,2-Triazadienium

921

NH₂NN⁺

hydrazoic acid, protonated

922

CH₃CN

Acetonitrile

¹A₁

C_3v

923

CH₃CN^-

acetonitrile anion

²E

C_3v

924

CH₃CN^-

acetonitrile anion

²A^'

C_s

925

CH₃CN⁺

Acetonitrile cation

²E

C_3v

926

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

927

CH₃NC

methyl isocyanide

¹A₁

C_3v

928

CHNCH₂

2H-Azirine

929

CHNHCH

1H-Azirine

930

H₂CCNH

Ethenimine

931

H₂CNCH

methyleneaminomethylene

932

HCCNH₂

Ethynamine

933

HCNCH₂⁺

2H-Azirine cation

934

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

935

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

936

NH₂CNH⁺

cyanamide, cn protonated

937

NH₃CN⁺

cyanamide, amine protonated

938

CH₂CHNH

vinylazine

²A^"

CS cis

939

CH₂CHNH

vinylazine

²A^"

CS trans

940

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

941

NHCHNH₂

aminomethanimine

¹A

C₁

942

C₂H₅N

Aziridine

¹A^'

C₁

943

CH₂CHNH₂

aminoethene

¹A

C₁

944

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

945

CH₃CHNH

ethanimine

¹A^'

CS NH up

946

CH₃CHNH

ethanimine

¹A^'

CS NH down

947

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

948

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

949

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

950

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

951

CH₃CH₂NH₂

Ethylamine

952

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

953

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

954

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

955

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

956

Li₂O

dilithium oxide

¹Σ_g

D_∞h

957

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

958

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

959

Li₂S

dilithium sulfide

¹A₁

C_2v

960

Na₂O

disodium monoxide

¹Σ_g

Linear

961

Na₂O

disodium monoxide

¹A₁

C_2v

962

Na₂S

Sodium sulfide

963

Na₂S

Sodium sulfide

964

LiO₂

Lithium dioxide

965

NaO₂

Sodium superoxide

966

CCO

Dicarbon monoxide

³Σ

C_∞v

967

CCO

Dicarbon monoxide

¹Π

C_∞v

968

CNO^-

fulminate

¹Σ

C_∞v

969

NCO

isocyanato radical

²Π

C_∞v

970

NCO^-

cyanate

¹Σ

C_∞v

971

SCN

thiocyanato radical

²Π

C_∞v

972

SCN^-

thiocyanide anion

¹Σ

C_∞v

973

BO₂

Boron dioxide

²A^'

D_∞h

974

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

975

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

976

N₂O

Nitrous oxide

¹Σ

C_∞v

977

N₂O^-

Nitrous oxide anion

²A^'

C_s

978

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

979

NNS

Nitrogen sulfide

¹Σ

C_∞v

980

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

981

CO₂

Carbon dioxide

¹Σ_g

D_∞h

982

CO₂^-

Carbon dioxide anion

²A₁

C_2v

983

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

984

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

985

OCS

Carbonyl sulfide

¹Σ

C_∞v

986

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

987

SiO₂

silicon dioxide

¹Σ_g

D_∞h

988

CS₂

Carbon disulfide

¹Σ_g

D_∞h

989

CS₂^-

Carbon disulfide anion

²A₁

C_2v

990

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

991

TiO₂

Titanium dioxide

¹A₁

C_2v

992

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

993

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

994

OCSe

Carbonyl selenide

¹Σ

C_∞v

995

SCSe

Carbon sulfide selenide

996

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

997

CSe₂

Carbon diselenide

¹A₁

D_∞h

998

NO₂

Nitrogen dioxide

²A₁

C_2v

999

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1000

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1001

NSO

sulfinyl amidogen

1002

PO₂

Phosphorus dioxide

²A₁

C_2v

1003

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1004

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1005

SNO

Nitrogen oxide sulfide

1006

AsO₂

Aresenic dioxide

²A₁

C_2v

1007

O₃

Ozone

¹A₁

C_s

1008

O₃^-

Ozone anion

²B₁

C_2v

1009

O₃⁺

Ozone cation

²A₁

C_2v

1010

SO₂

Sulfur dioxide

¹A₁

C_2v

1011

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1012

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1013

SSO

Disulfur monoxide

¹A^'

C_s

1014

S₃

Sulfur trimer

¹A₁

C_2v

1015

S₃

Sulfur trimer

1016

S₃^-

Sulfur trimer anion

²B₁

C_2v

1017

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1018

SeO₂

Selenium dioxide

¹A₁

C_2v

1019

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1020

HCCO

ketenyl radical

²Π

C_∞v

1021

HCCO

ketenyl radical

²A^"

C_s

1022

HCNO

fulminic acid

¹Σ

C_∞v

1023

HCNO

fulminic acid

¹A^'

C_s

1024

HNCO

Isocyanic acid

¹A^'

C_s

1025

HOCN

cyanic acid

¹A^'

C_s

1026

HNCS

Isothiocyanic acid

1027

HSCN

thiocyanic acid

¹A^'

C_s

1028

HCO₂^-

formate anion

¹A₁

C_2v

1029

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1030

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1031

HCOO

formate neutral radical

²A^'

C_s

1032

HOCO

Hydrocarboxyl radical

¹A^'

cis

1033

HOCO

Hydrocarboxyl radical

¹A^'

trans

1034

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1035

HNO₂

Nitrous acid

¹A^'

C_s

1036

HNO₂⁺

nitrous acid cation

²A^'

C_s

1037

O₃H⁺

protonated ozone

¹A^'

C_s

1038

O₃H⁺

protonated ozone

1039

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1040

C₂H₂O

Oxirene

¹A₁

C_2v

1041

CH₂CO

Ketene

¹A₁

C_2v

1042

CH₂CO⁺

Ketene cation

²B₁

C_2v

1043

HCCOH

ethynol

¹A^'

C_s

1044

CH₂CS

Thioketene

1045

Be(OH)₂

Beryllium hydroxide

1046

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1047

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1048

NH₂NO

Nitrosamide

¹A

C₁

1049

CH₂O₂

Dioxirane

¹A₁

C_2v

1050

H₂COO

Dioxymethyl radical

²A^'

C_s

1051

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1052

HCOOH

Formic acid

¹A^'

C_s

1053

HCOOH

Formic acid

1054

H₂O₃

Hydrogen trioxide

¹A

C₂

1055

HSSSH

trisulfane

¹A

C₂

1056

HSSSH

trisulfane

¹A^'

C_s

1057

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1058

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1059

BH₃CO

Borane carbonyl

¹A₁

C_3v

1060

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1061

CH₂CHO

Vinyloxy radical

²A^"

C_s

1062

CH₂COH⁺

ketene, protonated

1063

CH₃CO

Acetyl radical

²A^'

C_s

1064

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1065

CH₂NOH

formaldoxime

¹A^'

C_s

1066

CH₃NO

nitrosomethane

¹A^'

C_s

1067

CHONH₂

formamide

¹A^'

Planar

1068

CHONH₂

formamide

¹A

Non-Planar

1069

CNOH₃

1,2-oxaziridine

¹A

C₁

1070

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1071

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1072

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1073

CHSNH₂

thioformamide

1074

NHCHSH

Methanimidothioic acid

1075

CH₂OOH

CH2OOH radical

²A

C₁

1076

CH₃OO

methylperoxy radical

²A^"

C_s

1077

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1078

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1079

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1080

C₂H₄O⁺

ethylene oxide cation

1081

CH₂CHOH

ethenol

¹A^'

C_s

1082

CH₃CHO

Acetaldehyde

¹A^'

C_s

1083

CH₃CHO⁺

acetaldehyde cation

1084

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1085

C₂H₄S

Thiirane

¹A₁

C_2v

1086

CH₂CHSH

Ethenethiol

1087

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1088

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1089

NH₂CHOH⁺

Formamide, O-protonated

1090

CH₂(OH)₂

methanediol

¹A

C₂

1091

CH₃OOH

Methyl peroxide

¹A

C₁

1092

CH₃SSH

Hydrogen methyl disulfide

1093

HSCH₂SH

Methanedithiol

1094

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1095

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1096

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1097

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1098

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1099

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1100

CH₃OCH₂

methoxymethyl radical

²A

C₁

1101

NH₂CH₂OH

aminomethanol

1102

CH₃CH₂OH

Ethanol

¹A^'

C_s

1103

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1104

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1105

CH₃CH₂SH

ethanethiol

¹A

C₁

1106

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1107

CH₃SCH₃⁺

dimethyl sulfide cation

1108

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1109

CuF₂

Copper difluoride

²Π_g

D_∞h

1110

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1111

FCN

Cyanogen fluoride

¹Σ

C_∞v

1112

ClCN

chlorocyanogen

¹Σ

C_∞v

1113

BrCN

Cyanogen bromide

¹Σ

C_∞v

1114

FBO

Boron monofluoride monoxide

1115

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1116

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1117

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1118

BeBr₂

Beryllium bromide

1119

FCO

Carbonyl fluoride

²A^'

C_s

1120

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1121

ClCO

carbonyl monochloride

²A^'

C_s

1122

BF₂

Boron difluoride radical

²A₁

C_2v

1123

FNO

Nitrosyl fluoride

¹A^'

C_s

1124

ClNO

Nitrosyl chloride

¹A^'

C_s

1125

FNS

Thionitrosyl fluoride

¹A^'

C_s

1126

FSN

Thiazyl fluoride

¹A^'

C_s

1127

OPCl

Phosphorus oxychloride

1128

BrNO

Nitrosyl bromide

¹A^'

C_s

1129

CF₂

Difluoromethylene

¹A₁

D_∞h

1130

CF₂

Difluoromethylene

³B₁

C_2v

1131

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1132

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1133

CFCl

chlorofluoromethylene

¹A^'

C_s

1134

SiF₂

Silicon difluoride

¹A₁

C_2v

1135

SiF₂

Silicon difluoride

³B₁

C_2v

1136

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1137

CCl₂

dichloromethylene

¹A₁

C_2v

1138

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1139

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1140

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1141

GeF₂

Germanium difluoride

¹A₁

C_2v

1142

GeCl₂

Germanium dichloride

¹A₁

C_2v

1143

CBr₂

dibromomethylene

¹A₁

C_2v

1144

CBr₂

dibromomethylene

³B₁

C_2v

1145

FOO⁺

Fluorine dioxide cation

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

F₃^-

trifluoride anion

¹Σ

C_∞v

1175

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1176

Br₃^-

tribromide anion

1177

SFCl

Sulfur chloride fluoride

1178

HCCF

Fluoroacetylene

¹Σ

C_∞v

1179

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1180

HCCCl

Chloroacetylene

¹Σ

C_∞v

1181

HCCBr

bromoacetylene

¹Σ

C_∞v

1182

HFCO

formyl fluoride

¹A^'

C_s

1183

HFCO⁺

formyl fluoride cation

²A^'

C_s

1184

COHCl

Formyl chloride

¹A^'

C_s

1185

COHBr

Formyl bromide

¹A^'

C_s

1186

BHF₂

Difluoroborane

¹A₁

C_2v

1187

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1188

CHCl₂

dichloromethyl radical

²B₁

C_2v

1189

CHCl₂

dichloromethyl radical

²A^'

C_s

1190

CHF₂

difluoromethyl radical

²A

C_s

1191

CHF₂⁺

difluoromethyl cation

1192

CHFCl

Chlorofluoromethyl radical

1193

CHFCl⁺

Chlorofluoromethyl cation

1194

CHCl₂⁺

dichloromethyl cation

1195

CHBr₂

dibromomethyl radical

1196

HOClO

Chlorous acid

¹A

C₁

1197

NHF₂

difluoramine

1198

NHCl₂

dichloroamine

1199

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1200

CH₂FCl

fluorochloromethane

¹A^'

C_s

1201

SiH₂F₂

difluorosilane

1202

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1203

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1204

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1205

CH₂Br₂

dibromomethane

¹A₁

C_2v

1206

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1207

CH₃MgBr

Methyl Magnesium Bromide

1208

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1209

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1210

C₂H₃Br

vinyl bromide

¹A^'

C_s

1211

CH₂FOH

fluoromethanol

1212

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1213

CHClCH₃

1-chloroethyl radical

²A

C₁

1214

C₂H₅F

fluoroethane

¹A^'

C_s

1215

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1216

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1217

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1218

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1219

C₄

Carbon tetramer

³Σ_g

D_∞h

1220

C₄

Carbon tetramer

1221

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1222

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1223

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1224

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1225

C₄H₄

cyclobutadiene

¹A_g

D_2h

1226

C₄H₄

Tetrahedrane

1227

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1228

C₄H₆

1-Methylcyclopropene

¹A

C₁

1229

C₄H₆

Cyclobutene

¹A₁

C_2v

1230

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1231

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1232

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1233

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1234

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1235

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1236

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1237

C₄H₈

methylcyclopropane

¹A^'

C_s

1238

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1239

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1240

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1241

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1242

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1243

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1244

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1245

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1246

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1247

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1248

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1249

Li₃N

trilithium nitride

¹A^'

D_3h

1250

Li₃N

trilithium nitride

¹A₁

C_3v

1251

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1252

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1253

P₄

Phosphorus tetramer

¹A₁

T_d

1254

As₄

Arsenic tetramer

¹A₁

T_d

1255

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1256

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1257

H₂CNCN

cyanamide, methylene

1258

HNCCNH

Ethenediimine

1259

C₃H₃N

acrylonitrile

¹A^'

C_s

1260

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1261

CH₃N₃

methyl azide

¹A^'

C_s

1262

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1263

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1264

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1265

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1266

CH₅N₃

Guanidine

¹A

C₁

1267

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1268

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1269

H₂NCHCHNH₂

diaminoethylene

1270

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1271

CH₆N₃⁺

guanidinium

¹A₁

D₃

1272

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1273

CH₇N₃

triaminomethane

1274

C₄H₈

cyclobutane

¹A₁

D_2d

1275

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1276

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1277

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1278

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1279

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1280

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1281

N(SiH₃)₃

trisilylamine

1282

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1283

(CH₃)₃NH⁺

protonated trimethyl amine

1284

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1285

Na₂O₂

disodium dioxide

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^--

carbonate

¹A₁^'

D_3h

1292

CS₃^--

Carbonotrithioate

1293

NO₃

Nitrogen trioxide

²B₂

one long, two short

1294

NO₃^-

nitrate anion

¹A₁^'

D_3h

1295

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1296

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1297

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1298

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1299

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1300

SO₃^--

Sulfate dianion

1301

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1302

SeO₃

selenium trioxide

¹A₁^'

D_3h

1303

S₄

Sulfur tetramer

1304

S₄

Sulfur tetramer

1305

S₄

Sulfur tetramer

1306

HCO₃^-

bicarbonate anion

1307

HNO₃

Nitric acid

¹A^'

C_s

1308

HSO₃

Hydroxysulfonyl radical

²A

C₁

1309

NH₂NO₂

nitramide

¹A^'

C_s

1310

C₃H₂O

Propadienal

1311

C₃H₂O

Propadienal

1312

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1313

H₂CO₃

Carbonic acid

¹A₁

C_2v

1314

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1315

H₂SO₃

Sulfurous acid

¹A^'

C_s

1316

C₂H₃NO

Nitrosoethylene

1317

CH₃NCO

methylisocyante

1318

HOCH₂CN

cyanomethanol

1319

CH₃COO^-

acetate anion

¹A^'

eclipsed

1320

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1321

CH₃ONO

Methyl nitrite

¹A^'

C₁

1322

NH₂COOH

Carbamic acid

¹A^'

C_s

1323

NH₂COOH

Carbamic acid

¹A

C₁

1324

H₃BO₃

Boric acid

¹A^'

C_3h

1325

H₃AlO₃

Aluminum hydroxide

1326

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1327

C₃H₄O

allenol

¹A^'

C_s

1328

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1329

CH₂CHCHO

Acrolein

¹A^'

C_s

1330

CH₂CHCHO

Acrolein

1331

NH₂CONH₂

Urea

¹A

C₂

1332

NH₂CONH₂

Urea

¹A^'

C_s

1333

NH₂CONH₂

Urea

¹A₁

C_2v

1334

NH₂CSNH₂

Thiourea

¹A

C₂

1335

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1336

CH₃COOH

Acetic acid

¹A^'

C_s

1337

CH₃OCHO

methyl formate

¹A^'

C_s

1338

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1339

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1340

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1341

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1342

CH₂C(OH)NH₂

1-amino vinyl alchohol

1343

CH₃C(OH)=NH

Ethaninidic acid

1344

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1345

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1346

CH₃CONH₂

Acetamide

¹A^'

C₁

1347

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1348

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1349

CH₃CSNH₂

Ethanethioamide

1350

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1351

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1352

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1353

C₃H₅OH

Cyclopropanol

¹A

C₁

1354

C₃H₆O

2-Propen-1-ol

¹A

C₁

1355

C₃H₆O

Acetone enol

¹A^'

C_s

1356

C₃H₆O

Oxetane

¹A₁

C_2v

1357

C₃H₆O

Oxetane

¹A^'

C_s

1358

C₃H₆O

Propylene oxide

¹A

C₁

1359

CH₃CH₂CHO

Propanal

¹A^'

C_s

1360

CH₃COCH₃

Acetone

¹A₁

C_2v

1361

CH₃COCH₃^-

acetone anion

²A^'

C_s

1362

C₃H₆S

Thietane

¹A^'

C_s

1363

C₃H₆S

Thiirane, methyl-

¹A

C₁

1364

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1365

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1366

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1367

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1368

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1369

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1370

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1371

C₃H₇OH

1-Propanol

¹A^'

C_s

1372

C₃H₇OH

1-Propanol

1373

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1374

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1375

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1376

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1377

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1378

Li₂F₂

Lithium fluoride dimer

1379

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1380

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1381

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1382

FNO₂

Nitryl fluoride

¹A₁

C_2v

1383

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1384

ClNO₂

Nitryl chloride

¹A₁

C_2v

1385

ClONO

chlorine nitrite

¹A^'

CS cis

1386

BrONO

Bromine nitrite

¹A^'

CS trans

1387

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1388

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1389

CF₂O

Carbonic difluoride

¹A₁

C_2v

1390

CF₂O⁺

Carbonic difluoride cation

1391

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1392

CCl₂O

Phosgene

¹A₁

C_2v

1393

Cl₂CS

Thiophosgene

¹A₁

C_2v

1394

COBr₂

Carbonic dibromide

¹A₁

C_2v

1395

BF₃

Borane, trifluoro-

¹A^'

D_3h

1396

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1397

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1398

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1399

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1400

BF₃⁺

boron trifluoride cation

1401

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1402

BClF₂

Chlorodifluoroborane

1403

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1404

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1405

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1406

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1407

BCl₃⁺

Boron Trichloride cation

1408

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1409

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1410

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1411

BBr₃

Boron tribromide

¹A₁^'

D_3h

1412

ClO₃^-

chlorate anion

¹A₁

C_3v

1413

CF₃

Trifluoromethyl radical

²A₁

C_3v

1414

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1415

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1416

CF₂Cl

difluorochloromethyl radical

1417

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1418

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1419

CFCl₂

dichlorofluoromethyl radical

1420

CCl₃

Trichloromethyl radical

²A₁

C₃

1421

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1422

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1423

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1424

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1425

CBr₃

tribromomethyl radical

1426

FOOF

Perfluoroperoxide

¹A

C₂

1427

ClO₂F

Chloryl fluoride

¹A^'

C_s

1428

F₂SO

Thionyl Fluoride

¹A^'

C_s

1429

ClOOCl

Dichlorine dioxide

¹A

C₂

1430

FSSF

Difluorodisulfane

¹A

C₂

1431

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1432

SOCl₂

thionyl chloride

¹A^'

C_s

1433

SSCl₂

Thiothionyl chloride

1434

SeOCl₂

selenium oxychloride

¹A^'

C_s

1435

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1436

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1437

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1438

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1439

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1440

NCl₃

nitrogen trichloride

¹A₁

C_3v

1441

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1442

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1443

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1444

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1445

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1446

ClSSCl

Disulfur dichloride

¹A

C₂

1447

SF₃

Sulfur trifluoride

²A^'

C_s

1448

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1449

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1450

BrF₃

Bromine trifluoride

¹A₁

C_2v

1451

HClO₃

Chloric Acid

¹A^'

C_s

1452

HClO₃

Chloric Acid

¹A

C₁

1453

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1454

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1455

SiHF₃

trifluorosilane

1456

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1457

CDCl₃

trichloromethane-d

¹A₁

C_3v

1458

CHCl₃

Chloroform

¹A₁

C_3v

1459

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1460

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1461

CHFClBr

fluorochlorobromomethane

¹A

C₁

1462

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1463

CHBr₂F

dibromofluoromethane

1464

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1465

CHBr₃

bromoform

¹A₁

C_3v

1466

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1467

AsF₃H⁺

Arsenic trifluoride, protonated

1468

C₂H₂F₂

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

¹A_g

C_2h

1469

C₂H₂F₂

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

¹A₁

C_2v

1470

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1471

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1472

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1473

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1474

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1475

CHClCHCl

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

¹A_g

C_2h

1476

CHClCHCl

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

¹A₁

C_2v

1477

CHBrCHBr

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

1478

CHBrCHBr

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

1479

CH₃COF

Acetyl fluoride

¹A^'

NULL

1480

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1481

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1482

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1483

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1484

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1485

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1486

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1487

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1488

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1489

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1490

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1491

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1492

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1493

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1494

CH₂CHCH₂F

Allyl Fluoride

1495

CH₂CHCH₂F

Allyl Fluoride

1496

CH₃CHCHF

trans-1-Fluoro-1-propene

1497

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1498

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1499

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1500

CH₂FCH₂OH

2-fluoroethanol

1501

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1502

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1503

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1504

CH₂FCH₂CH₃

1-Fluoropropane

1505

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1506

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1507

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1508

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1509

B₅H₉

pentaborane9

1510

C₅H₄

pentatetraene

1511

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1512

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1513

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1514

C₅H₆

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

¹A^'

C_s

1515

C₅H₆

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

¹A^'

C_s

1516

C₅H₆

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

¹A^'

C_s

1517

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1518

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1519

C₅H₆

Propellane

¹A₁

D_3h

1520

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1521

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1522

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1523

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1524

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1525

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1526

C₅H₈

1,4-Pentadiene

¹A

C₂

1527

C₅H₈

1-pentyne

¹A^'

C_s

1528

C₅H₈

2,3-Pentadiene

¹A

C₁

1529

C₅H₈

Bicyclo[1.1.1]pentane

1530

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1531

C₅H₈

Cyclopentene

¹A^'

C_s

1532

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1533

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1534

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1535

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1536

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1537

C₅H₁₀

Cyclopentane

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

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1564

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1565

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1566

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1567

C₅H₈

Spiropentane

¹A₁

D_2d

1568

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1569

C₄H₉N

Pyrrolidine

¹A^'

C_s

1570

C₃H₁₀N₂

1,2-Diaminopropane

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

Methane, dimethoxy-

¹A

C₂

1647

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1648

C₃H₈O₂

Propylene glycol

¹A

C₁

1649

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1650

C₄H₁₀O

1-Butanol

¹A^'

C_s

1651

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1652

C₄H₁₀O

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

¹A

C₁

1653

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1654

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1655

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1656

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1657

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1658

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1659

C₄H₉SH

1-Butanethiol

1660

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1661

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1662

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1663

FNO₃

Fluorine nitrate

¹A^'

C_s

1664

BrONO₂

Bromine nitrate

¹A^'

C_s

1665

ClO₄^-

perchlorate anion

¹A₁

T_d

1666

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1667

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1668

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1669

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1670

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1671

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1672

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1673

CF₄

Carbon tetrafluoride

¹A₁

T_d

1674

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1675

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1676

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1677

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1678

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1679

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1680

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1681

CCl₄

Carbon tetrachloride

¹A₁

T_d

1682

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1683

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1684

CBrCl₂F

bromodichlorofluoromethane

1685

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1686

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1687

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1688

CBr₂ClF

dibromochlorofluoromethane

1689

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1690

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1691

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1692

CBr₄

Carbon tetrabromide

¹A₁

T_d

1693

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1694

GeBr₄

Germanium tetrabromide

1695

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1696

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1697

SeF₄

Selenium tetrafluoride

1698

SCl₄

Sulfur tetrachloride

1699

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1700

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1701

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1702

HClO₄

perchloric acid

¹A

C_s

1703

HSO₃F

Fluorosulfonic acid

¹A

C₁

1704

CF₃OH

trifluoromethanol

¹A^'

C_s

1705

CH₂ClCCCl

1,3-dichloropropyne

1706

CHCl₂CCH

3,3-dichloropropyne

1707

CHCl₂CHO

dichloroacetaldehyde

1708

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1709

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1710

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1711

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1712

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1713

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1714

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1715

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1716

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1717

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1718

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1719

CH₂FCH₂CH₂F

1,3-difluoropropane

1720

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1721

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1722

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1723

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1724

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1725

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1726

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1727

CH₃CClCHCH₃

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

¹A^'

C_s

1728

CH₃CClCHCH₃

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

¹A^'

C_s

1729

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1730

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1731

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1732

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1733

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1734

C₂H₂N₂O

Furazan

1735

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1736

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1737

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1738

C₆H₄

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

¹A_g

C_s

1739

C₆H₄

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

¹A₁

C_2v

1740

C₆H₄

Benzyne

¹A₁

C_2v

1741

C₆H₅^-

phenyl anion

¹A₁

C_2v

1742

C₆H₆

Prismane

1743

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1744

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1745

C₆H₆

Benzene

¹A_1g

D_6h

1746

C₆H₆

Benzvalene

¹A₁

C_2v

1747

C₆H₆

Dewar Benzene

1748

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1749

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1750

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1751

C₆H₈

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

¹A_g

C_s

1752

C₆H₈

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

¹A^'

C_2h

1753

C₆H₈

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

¹A₁

C_2v

1754

C₆H₈

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

¹A₁

C_2v

1755

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1756

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1757

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1758

C₆H₈

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

¹A_g

D_2h

1759

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1760

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1761

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1762

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1763

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1764

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1765

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1766

C₆H₁₀

1-Hexyne

¹A^'

C_s

1767

C₆H₁₀

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

¹A_g

C_2h

1768

C₆H₁₀

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

¹A^'

C_s

1769

C₆H₁₀

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

¹A^'

C_s

1770

C₆H₁₀

2-Hexyne

¹A^'

C₁

1771

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1772

C₆H₁₀

cyclohexene

¹A

C₂

1773

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1774

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1775

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1776

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1777

C₆H₁₂

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

¹A^'

C_s

1778

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1779

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1780

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1781

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1782

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1783

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1784

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1785

C₆H₁₂

Cyclohexane

¹A

twist boat

1786

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1787

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1788

C₆H₁₂

hex-1-ene

¹A^'

C_s

1789

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1790

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1791

C₆H₁₄

Hexane

¹A_g

C_2h

1792

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1793

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1794

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1795

N₃P₃

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

1796

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1797

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1798

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1799

CH₃N₅

5-Aminotetrazole

¹A

C₁

1800

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1801

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1802

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1803

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1804

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1805

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1806

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1807

C₅H₅N

Pyridine

¹A₁

C_2v

1808

B₃N₃H₆

borazine

¹A₁^'

D_3h

1809

C₆H₆

Fulvene

¹A₁

C_2v

1810

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1811

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1812

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1813

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1814

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1815

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1816

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1817

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1818

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1819

C₅H₉N

Pentanenitrile

¹A^'

C_s

1820

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1821

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1822

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1823

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1824

C₅H₁₁N

Piperidine

¹A^'

NH axial

1825

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1826

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1827

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1828

C₂O₄^--

oxalate anion

¹A₁

D_2d

1829

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1830

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1831

C₃H₂O₃

vinylene carbonate

1832

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1833

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1834

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1835

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1836

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1837

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1838

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1839

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1840

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1841

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1842

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1843

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1844

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1845

C₄H₅NS

4-Methylthiazole

¹A

C₁

1846

C₅H₆O

2H-Pyran

1847

C₅H₆O

2-methylfuran

¹A^'

C_s

1848

C₅H₆O

3-Methylfuran

¹A^'

C_s

1849

C₅H₆O

Pentadienal

1850

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1851

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1852

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1853

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1854

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1855

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1856

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1857

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1858

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1859

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1860

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1861

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1862

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1863

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1864

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1865

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1866

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1867

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1868

C₄H₇NO

Methacrylamide

¹A

C₁

1869

C₄H₇NO

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

¹A^'

C₁

1870

C₃H₇ONO

Propyl nitrite

¹A

C₁

1871

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1872

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1873

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1874

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1875

NH₂COOC₂H₅

Urethane

¹A

C₁

1876

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1877

C₅H₈O

Cyclopentanone

¹A

C₂

1878

C₅H₈O

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

¹A

C₁

1879

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1880

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1881

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1882

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1883

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1884

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1885

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1886

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1887

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1888

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1889

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1890

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1891

C₄H₉NO

Butanamide

¹A

C₁

1892

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1893

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1894

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1895

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1896

C₅H₁₀O

2-Pentanone

¹A

C₁

1897

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1898

C₅H₁₀O

Cyclopentanol

¹A

C₁

1899

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1900

C₅H₁₀O

Pentanal

¹A^'

C₁

1901

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1902

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1903

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1904

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1905

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1906

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1907

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1908

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1909

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1910

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1911

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1912

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1913

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1914

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1915

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1916

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1917

C₅H₁₂O

2-Pentanol

¹A

C₁

1918

C₅H₁₂O

3-Pentanol

¹A

C₁

1919

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1920

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1921

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1922

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1923

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1924

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1925

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1926

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1927

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1928

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1929

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1930

C₅H₁₂S

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

¹A^'

C₁

1931

C₄F₂

difluorobutadiyne

1932

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1933

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1934

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1935

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1936

C₂ClF₃

Ethene, chlorotrifluoro-

1937

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1938

CFClCClF

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

¹A_G

C_2h

1939

CFClCFCl

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

¹A₁

C_2v

1940

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1941

C₂Br₄

tetrabromoethene

1942

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1943

SiF₅^-

silicon pentafluoride anion

1944

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1945

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1946

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1947

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1948

SF₅

Sulfur pentafluoride

²A₁

C_4v

1949

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1950

BrF₅

bromine pentafluoride

¹A₁

C_4v

1951

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1952

CHFClCHClF

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

¹A_G

C_i

1953

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1954

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1955

CHFClCHFCl

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

¹A

C₂

1956

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1957

CHCl₂CHCl₂

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

1958

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1959

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1960

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1961

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1962

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1963

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1964

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1965

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1966

C₄H₈Cl₂

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

¹A_g

C_i

1967

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1968

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1969

C₄H₈O₂

Butanoic acid

¹A

C₁

1970

C₆H₅CH₂

benzyl radical

²B₁

C_s

1971

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1972

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1973

C₇H₈

Norbornadiene

¹A₁

C_2v

1974

C₇H₁₂

Norbornane

¹A₁

C_2v

1975

C₇H₁₄

cycloheptane

¹A

C₂

1976

C₇H₁₆

2-methylhexane

¹A

C₁

1977

C₇H₁₆

3-methylhexane

¹A

C₁

1978

C₇H₁₆

heptane

¹A₁

C_2v

1979

CH(CN)₃

tricyanomethane

1980

HN=C=C(CN)₂

Dicyanoketenimine

1981

C₆H₁₃N

cyclohexanamine

¹A

C₁

1982

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1983

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1984

C₅H₄O₂

furfural

¹A^'

OCCO cis

1985

C₅H₄O₂

furfural

¹A^'

OCCO trans

1986

C₆H₅OH

phenol

¹A^'

C_s

1987

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1988

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1989

C₅H₈O₂

Acetylacetone

¹A

C₂

1990

C₇H₁₀

Norbornene

1991

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1992

C₆H₁₂O

Oxepane

1993

F₂CCCF₂

tetrafluoroallene

1994

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1995

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1996

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1997

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1998

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1999

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2000

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2001

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2002

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2003

C₆H₅Br

bromobenzene

¹A₁

C_2v

2004

C₈H₆

Calicene

¹A₁

C_2v

2005

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2006

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2007

C₈H₈

cubane

¹A_1G

O_h

2008

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2009

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2010

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2011

C₈H₁₈

Octane

¹A_G

C_2h

2012

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2013

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2014

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2015

S₄N₄

Tetrasulfur tetranitride

2016

S₈

Octasulfur

¹A₁

D_4d

2017

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2018

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2019

C₆H₅OCH₃

Anisole

¹A^'

C_s

2020

C₅H₉NO₂

Proline

¹A

C₁

2021

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2022

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2023

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2024

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2025

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2026

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2027

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2028

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2029

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2030

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2031

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2032

C₆H₄Cl₂

1,4-dichlorobenzene

2033

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2034

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2035

C(CN)₄

tetracyanomethane

¹A₁

T_d

2036

C₈H₇N

Indole

¹A^'

C_s

2037

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2038

C₆H₅COOH

benzoic acid

¹A^'

C_s

2039

C₃F₆

hexafluoropropene

2040

C₈H₁₈O

1-Octanol

2041

C₁₀H₈

Azulene

¹A₁

C_2v

2042

C₁₀H₈

naphthalene

¹A_g

D_2h

2043

C₁₀H₁₀

bullvalene

2044

C₁₀H₁₆

adamantane

¹A₁

T_d

2045

C₁₀H₂₂

Decane

¹A_G

C_2h

2046

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2047

C₄F₆

perfluorobutadiene

¹A

C₂

2048

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2049

C₃F₈

perfluoropropane

¹A₁

C_2v

2050

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2051

C₁₂H₈

biphenylene

¹A_g

D_2h

2052

C₁₂H₁₀

biphenyl

¹A

D₂

2053

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2054

S₂F₁₀

disulphur decafluoride

2055

C₁₃H₁₀

Fluorene

2056

C₁₄H₁₄

Bibenzyl

¹A

C₂

2057

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2058

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2059

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2060

C₂₄H₁₂

Coronene

¹A_1G

D_6h

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	He^-	Helium atom anion	he-
5	HeH	Helium hydride	heh
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	KH	Potassium hydride	kh
13	KH⁺	Potassium hydrogen cation	kh+
14	CuH	Copper monohydride	cuh
15	Ca	Calcium atom	ca
16	Ca^-	Calcium atom anion	ca-
17	Ca⁺	Calcium atom cation	ca+
18	Zn	Zinc atom	zn
19	Zn^-	Zinc atom anion	zn-
20	Zn⁺	Zinc atom cation	zn+
21	CaH	Calcium monohydride	cah
22	CaH⁺	Calcium monohydride cation	cah+
23	ZnH	Zinc monohydride	znh
24	CaH₂	Calcium Hydride	cah2
25	ZnH₂	Zinc hydride	znh2
26	Ti	Titanium atom	ti
27	Ti^-	Titanium atom anion	ti-
28	Ti⁺	Titanium atom cation	ti+
29	Sn	Tin atom	sn
30	Sn⁺	Tin cation	sn+
31	SnH₄	Stannane	snh4
32	Sb	Antimony atom	sb
33	SbH	Antimony monohydride	sbh
34	SbH₃	Stibine	sbh3
35	Cr	Chromium atom	cr
36	Te	Tellurium atom	te
37	Te⁺	Tellurium atom cation	te+
38	TeH	Telluryl radical	teh
39	H₂Te	Hydrogen Telluride	h2te
40	Mn	Manganese atom	mn
41	I	Iodine atom	iodine
42	I^-	Iodine atom anion	iodine-
43	I⁺	Iodine atom cation	iodine+
44	HI	Hydrogen iodide	hi
45	HI⁺	Hydrogen iodide cation	hi+
46	H₂I⁺	Iodonium	h2i+
47	Fe	Iron atom	fe
48	Xe	Xenon atom	xe
49	XeH⁺	Xenon, protonated	xeh+
50	Co	Cobalt atom	cobalt
51	Ni	Nickel atom	ni
52	LiK	Lithium Potassium	lik
53	NaK	Sodium Potassium	nak
54	NaK⁺	Sodium Potassium diatomic cation	nak+
55	K₂	Potassium diatomic	k2
56	Cu₂	Copper diatomic	cu2
57	Ca₂	Calcium diatomic	ca2
58	CaC	Calcium monocarbide	cac
59	ZnCH₂	Zinc methylene	znch2
60	CuCH₃	monomethyl copper	cuch3
61	ZnCH₃	Zinc monomethyl	znch3
62	TiN	Titanium mononitride	tin
63	SbN	Antimony nitride	sbn
64	KO	Potassium monoxide	ko
65	KO⁺	Potassium monoxide cation	ko+
66	CuO	Copper Monoxide	cuo
67	BeS	beryllium sulfide	bes
68	MgO	magnesium oxide	mgo
69	CaO	Calcium monoxide	cao
70	MgS	magnesium sulfide	mgs
71	CaS	Calcium sulfide	cas
72	ZnO	zinc monoxide	zno
73	TeO	Tellurium monoxide	teo
74	Te₂	Tellurium diatomic	te2
75	NaOH	sodium hydroxide	naoh
76	KOH	Potassium hydroxide	koh
77	MgOH	magnesium hydroxide	mgoh
78	CaOH	Calcium monohydroxide	caoh
79	H₂ONH₃	Water Ammonia Dimer	h2onh3
80	KF	Potassium Fluoride	kf
81	KCl	Potassium Chloride	kcl
82	CuF	Copper monofluoride	cuf
83	CuCl	Copper monochloride	cucl
84	KBr	Potassium Bromide	kbr
85	LiI	Lithium Iodide	lii
86	NaI	Sodium Iodide	nai
87	KI	Potassium Iodide	ki
88	BeF	Beryllium monofluoride	bef
89	BeCl	beryllium monochloride	becl
90	CaF	Calcium monofluoride	caf
91	MgCl	magnesium monochloride	mgcl
92	CaCl	calcium monochloride	cacl
93	ZnF^-	Zinc monofluoride anion	znf-
94	ZnF⁺	Zinc monofluoride cation	znf+
95	ZnCl	Zinc monochloride	zncl
96	CaBr	Calcium monobromide	cabr
97	AlI	Aluminum monoiodide	ali
98	SbF	Antimony monofluoride	sbf
99	SbCl	Antimony monochloride	sbcl
100	IO	Iodine monoxide	io
101	IF	Iodine monofluoride	if
102	ICl	Iodine monochloride	icl
103	IBr	Iodine monobromide	ibr
104	I₂	Iodine diatomic	i2
105	I₂⁺	Iodine diatomic cation	i2+
106	HOI	Hypoiodous acid	hoi
107	FHF	Hydrogen difluoride	fhf
108	CH₃I	methyl iodide	ch3i
109	SiH₃I	Silyl Iodide	sih3i
110	Zn(CH₃)₂	dimethyl zinc	dmz
111	KCN	Potassium cyanide	kcn
112	CuCN	Copper cyanide	cucn
113	HCNN	diazomethyl radical	hcnn
114	NH₂BHNH₂	diaminoborane	nh2bhnh2
115	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
116	SCTe	Carbon sulfide Telluride	scte
117	TeO₂	Tellurium Dioxide	teo2
118	CS₂H⁺	Carbon disulfide, protonated	cs2h+
119	HNNO	nitrosoazane	hnno
120	CH₃CO^-	Acetyl anion	ch3co-
121	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
122	H₂OH₂CO	water formaldehyde dimer	h2oh2co
123	CH₃OHH₂O	methanol water dimer	ch3ohh2o
124	H₂OCH₃OH	water methanol dimer	h2och3oh
125	ZnF₂	Zinc difluoride	znf2
126	ICN	Cyanogen iodide	icn
127	MgCl₂	Magnesium dichloride	mgcl2
128	CaCl₂	Calcium Chloride	cacl2
129	ZnCl₂	Zinc dichloride	zncl2
130	CaBr₂	Calcium dibromide	cabr2
131	CaF₂	Calcium difluoride	caf2
132	INO	Nitrosyl iodide	ino
133	FOO	Dioxygen monofluoride radical	foo
134	ClOO	chloroperoxy radical	cloo
135	I₃^-	triiodide	i3-
136	CH₂FI	fluoroiodomethane	ch2fi
137	CH₂ClI	chloroiodomethane	ch2cli
138	CH₂BrI	bromoiodomethane	ch2bri
139	CH₂I₂	Diiodomethane	ch2i2
140	CH₂CHF⁺	fluoroethene cation	ch2chf+
141	C₂H₃I	Vinyl iodide	c2h3i
142	CH₃OCl	methyl hypochlorite	ch3ocl
143	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
144	C₂H₅I	Ethyl iodide	c2h5i
145	XeF₂	Xenon difluoride	xef2
146	B(CH₃)₃	trimethylborane	bme3
147	SiH(CH₃)₃	trimethylsilane	trimsi
148	C₃H₇N	Azetidine	azet
149	Li₂O₂	dilithium dioxide	li2o2
150	K₂O₂	dipotassium dioxide	k2o2
151	TeO₃	Tellurium trioxide	teo3
152	C₂H₂CO	cyclopropenone	c2h2co
153	HCCCHO	2-propynal	hcccho
154	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
155	H₂CS₃	thiocarbonic acid	h2cs3
156	C₃H₄O	2-Propyn-1-ol	c107197
157	C₃H₄O	Methylketene	c6004440
158	NH₂CONH₂⁺	Urea cation	urea+
159	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
160	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
161	HCOOHH₂O	Formic acid water dimer	hcoohh2o
162	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
163	C₂H₅OO	ethylperoxy radical	c2h5oo
164	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
165	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
166	Na₂F₂	Sodium Fluoride Dimer	na2f2
167	AlBr₃	Aluminum Bromide	albr3
168	ClO₃	Chlorine trioxide	clo3
169	BrO₃^-	Bromate anion	bro3-
170	SbF₃	Antimony Trifluoride	sbf3
171	SbCl₃	Antimony Trichloride	sbcl3
172	AsBr₃	Arsenic tribromide	asbr3
173	NI₃	Nitrogen triiodide	ni3
174	PI₃	Phosphorus triiodide	pi3
175	IF₃	iodone trifluoride	if3
176	CHF₂I	difluoroiodomethane	chf2i
177	CHFClI	fluorochloroiodomethane	chfcli
178	CHCl₂I	dichloroiodomethane	chcl2i
179	CHI₃	Iodoform	chi3
180	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
181	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
182	CH₂ClCHO	chloroacetaldehyde	ch2clcho
183	CH₂CFCH₃	2-fluoropropene	2fpro
184	CH₃CH₂CH₂Br	n-propyl bromide	prbr
185	CH₃CHBrCH₃	i-propyl bromide	iprbr
186	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
187	C₅H₇	1,3-pentadienyl radical	pdyl
188	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
189	C₂H₃N₃	1H-1,2,4-Triazole	c288880
190	C₄H₅N	2H-pyrrole	pyrrole2
191	C₄H₅N	3H-pyrrole	pyrrole3
192	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
193	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
194	CaCO₃	Calcium Carbonate	caco3
195	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
196	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
197	C₄H₄O⁺	Furan cation	furan+
198	C₄H₈O	Furan, tetrahydro-	thf
199	C₄H₁₀O⁺	1-Butanol cation	butanol1+
200	ClONO₂	Chlorine nitrate	clono2
201	TiCl₄	Titanium tetrachloride	ticl4
202	CCl₄⁺	Carbon tetrachloride cation	ccl4+
203	CF₃I	trifluoroiodomethane	cf3i
204	CCl₃I	trichloroiodomethane	ccl3i
205	CFClBrI	fluorochlorobromoiodomethane	cfclbri
206	CF₂I₂	difluorodiiodomethane	cf2i2
207	CCl₂I₂	dichlorodiiodomethane	ccl2i2
208	CBr₃I	tribromoiododmethane	cbr3i
209	CI₄	tetraiodomethane	ci4
210	SiI₄	silicon tetraiodide	sii4
211	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
212	CHClCCHCl	1,3-dichloroallene	chclcchcl
213	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
214	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
215	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
216	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
217	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
218	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
219	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
220	C₄H₉F	1-fluorobutane	butaf1
221	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
222	XeF₄	Xenon tetrafluoride	xef4
223	C₆H₅	phenyl	phenyl
224	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
225	C₆H₆⁺	Benzene cation	c6h6+
226	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
227	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
228	C₆H₁₂	(E)-2-Hexene	e2hexene
229	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
230	C₆H₁₂	3-methylenepentane	c760214
231	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
232	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
233	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
234	C₅H₅N	E-2,4-pentadienenitrile	bdcn
235	Li₂CO₃	Lithium Carbonate	li2co3
236	C₄H₄O₂	2(5H)-Furanone	furanone
237	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
238	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
239	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
240	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
241	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
242	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
243	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
244	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
245	B₂F₄	Diboron tetrafluoride	b2f4
246	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
247	C₂FCl₃	fluorotrichloroethene	c2fcl3
248	SbCl₅	Antimony pentachloride	sbcl5
249	IF₅	pentafluoroiodine	if5
250	CF₃CHO	trifluoroacetaldehyde	cf3cho
251	CCl₃CHO	trichloroacetaldehyde	ccl3cho
252	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
253	CF₃COOH	trifluoroacetic acid	cf3cooh
254	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
255	C₇H₈	cycloheptatriene	cht
256	C₇H₈	Quadricyclane	qucy
257	C₆H₇N	2-Methylpyridine	mp
258	C₆H₅NH₂	aniline	aniline
259	C₆H₁₅N	triethylamine	tea
260	N₂O₅	Dinitrogen pentoxide	n2o5
261	C₅H₅NO	2(1H)-Pyridinone	c72762006
262	C₅H₅NO	2(3H)-Pyridinone	c9000048
263	C₅H₅NO	2(5H)-Pyridinone	c9000037
264	C₅H₅NO	2-Pyridinol	c109104
265	C₅H₅NO	3(2H)-Pyridinone	c9000004
266	C₅H₅NO	3(4H)-Pyridinone	c9000026
267	C₅H₅NO	3(6H)-Pyridinone	c9000015
268	C₅H₅NO	3-Pyridinol	c109002
269	C₅H₅NO	4(1H)-Pryidinone	c9000060
270	C₅H₅NO	4(3H)-Pryidinone	c9000059
271	C₅H₅NO	4-Pyridinol	c626642
272	C₆H₆O	2,4-Cyclohexadienone	c24599573
273	C₆H₅SH	Benzenethiol	phsh
274	C₄H₈O₂S	Sulfolane	sulfolane
275	CH(C₂H₃)₃	trivinyl methane	tvm
276	C₆H₁₂O	hexanal	c6h12o
277	C₃H₇OC₃H₇	di-n-propyl ether	propr
278	CF₃COF	trifluoroacetyl fluoride	cf3cof
279	CF₃COCl	trifluoroacetyl chloride	cf3cocl
280	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
281	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
282	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
283	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
284	C₈H₆	benzocyclobutadiene	bcbd
285	C₈H₆	Pentalene	pentalene
286	CH₃C₆H₄CH₃	meta-xylene	mxylene
287	CH₃C₆H₄CH₃	paraxylene	pxylene
288	C₈H₁₆	cyclooctane	cyclooct
289	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
290	C₄O₄^--	squarate dianion	c4o4--
291	C₄H₄N₂O₂	Uracil	uracil
292	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
293	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
294	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
295	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
296	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
297	IF₇	Iodine heptafluoride	if7
298	C₆H₄F₂	metadifluorobenzene	mdfb
299	C₉H₈	Indene	indene
300	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
301	C₉H₂₀	Nonane	nonane
302	C₅H₄N₄	purine	purine
303	C₆H₅NO₂	Nitrobenzene	c6h5no2
304	CH₃COC₆H₅	acetophenone	acph
305	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
306	C₆H₃F₃	Benzene trifluoride 123	bzf3a
307	C₆N₄	Tetracyanoethylene	tcne
308	Fe(CO)₅	Iron pentacarbonyl	ipc
309	Fe(C₅H₅)₂	ferrocene	fecp2
310	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
311	C₁₂H₈	Acenaphthylene	acenaph
312	C₁₂H₁₀	Heptalene	heptalene
313	C₆H₁₂O₆	Inositol	inositol
314	C₁₄H₁₀	Anthracene	anth
315	C₁₄H₁₀	Phenanthrene	phenanthrene
316	C₁₆H₁₀	Pyrene	pyrene
317	C₁₈H₁₂	Tetracene	tetracene
318	C₆₀	Buckminsterfullerene	c60

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

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

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

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

100

Iodine monoxide

101

Iodine monofluoride

102

ICl

Iodine monochloride

icl

103

IBr

Iodine monobromide

ibr

104

I₂

Iodine diatomic

105

I₂⁺

Iodine diatomic cation

i2+

106

HOI

Hypoiodous acid

hoi

107

FHF

Hydrogen difluoride

fhf

108

CH₃I

methyl iodide

ch3i

109

SiH₃I

Silyl Iodide

sih3i

110

Zn(CH₃)₂

dimethyl zinc

dmz

111

KCN

Potassium cyanide

kcn

112

CuCN

Copper cyanide

cucn

113

HCNN

diazomethyl radical

hcnn

114

NH₂BHNH₂

diaminoborane

nh2bhnh2

115

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

116

SCTe

Carbon sulfide Telluride

scte

117

TeO₂

Tellurium Dioxide

teo2

118

CS₂H⁺

Carbon disulfide, protonated

cs2h+

119

HNNO

nitrosoazane

hnno

120

CH₃CO^-

Acetyl anion

ch3co-

121

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

122

H₂OH₂CO

water formaldehyde dimer

h2oh2co

123

CH₃OHH₂O

methanol water dimer

ch3ohh2o

124

H₂OCH₃OH

water methanol dimer

h2och3oh

125

ZnF₂

Zinc difluoride

znf2

126

ICN

Cyanogen iodide

icn

127

MgCl₂

Magnesium dichloride

mgcl2

128

CaCl₂

Calcium Chloride

cacl2

129

ZnCl₂

Zinc dichloride

zncl2

130

CaBr₂

Calcium dibromide

cabr2

131

CaF₂

Calcium difluoride

caf2

132

INO

Nitrosyl iodide

ino

133

FOO

Dioxygen monofluoride radical

foo

134

ClOO

chloroperoxy radical

cloo

135

I₃^-

triiodide

i3-

136

CH₂FI

fluoroiodomethane

ch2fi

137

CH₂ClI

chloroiodomethane

ch2cli

138

CH₂BrI

bromoiodomethane

ch2bri

139

CH₂I₂

Diiodomethane

ch2i2

140

CH₂CHF⁺

fluoroethene cation

ch2chf+

141

C₂H₃I

Vinyl iodide

c2h3i

142

CH₃OCl

methyl hypochlorite

ch3ocl

143

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

144

C₂H₅I

Ethyl iodide

c2h5i

145

XeF₂

Xenon difluoride

xef2

146

B(CH₃)₃

trimethylborane

bme3

147

SiH(CH₃)₃

trimethylsilane

trimsi

148

C₃H₇N

Azetidine

azet

149

Li₂O₂

dilithium dioxide

li2o2

150

K₂O₂

dipotassium dioxide

k2o2

151

TeO₃

Tellurium trioxide

teo3

152

C₂H₂CO

cyclopropenone

c2h2co

153

HCCCHO

2-propynal

hcccho

154

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

155

H₂CS₃

thiocarbonic acid

h2cs3

156

C₃H₄O

2-Propyn-1-ol

c107197

157

C₃H₄O

Methylketene

c6004440

158

NH₂CONH₂⁺

Urea cation

urea+

159

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

160

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

161

HCOOHH₂O

Formic acid water dimer

hcoohh2o

162

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

163

C₂H₅OO

ethylperoxy radical

c2h5oo

164

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

165

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

166

Na₂F₂

Sodium Fluoride Dimer

na2f2

167

AlBr₃

Aluminum Bromide

albr3

168

ClO₃

Chlorine trioxide

clo3

169

BrO₃^-

Bromate anion

bro3-

170

SbF₃

Antimony Trifluoride

sbf3

171

SbCl₃

Antimony Trichloride

sbcl3

172

AsBr₃

Arsenic tribromide

asbr3

173

NI₃

Nitrogen triiodide

ni3

174

PI₃

Phosphorus triiodide

pi3

175

IF₃

iodone trifluoride

if3

176

CHF₂I

difluoroiodomethane

chf2i

177

CHFClI

fluorochloroiodomethane

chfcli

178

CHCl₂I

dichloroiodomethane

chcl2i

179

CHI₃

Iodoform

chi3

180

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

181

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

182

CH₂ClCHO

chloroacetaldehyde

ch2clcho

183

CH₂CFCH₃

2-fluoropropene

2fpro

184

CH₃CH₂CH₂Br

n-propyl bromide

prbr

185

CH₃CHBrCH₃

i-propyl bromide

iprbr

186

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

187

C₅H₇

1,3-pentadienyl radical

pdyl

188

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

189

C₂H₃N₃

1H-1,2,4-Triazole

c288880

190

C₄H₅N

2H-pyrrole

pyrrole2

191

C₄H₅N

3H-pyrrole

pyrrole3

192

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

193

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

194

CaCO₃

Calcium Carbonate

caco3

195

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

196

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

197

C₄H₄O⁺

Furan cation

furan+

198

C₄H₈O

Furan, tetrahydro-

thf

199

C₄H₁₀O⁺

1-Butanol cation

butanol1+

200

ClONO₂

Chlorine nitrate

clono2

201

TiCl₄

Titanium tetrachloride

ticl4

202

CCl₄⁺

Carbon tetrachloride cation

ccl4+

203

CF₃I

trifluoroiodomethane

cf3i

204

CCl₃I

trichloroiodomethane

ccl3i

205

CFClBrI

fluorochlorobromoiodomethane

cfclbri

206

CF₂I₂

difluorodiiodomethane

cf2i2

207

CCl₂I₂

dichlorodiiodomethane

ccl2i2

208

CBr₃I

tribromoiododmethane

cbr3i

209

CI₄

tetraiodomethane

ci4

210

SiI₄

silicon tetraiodide

sii4

211

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

212

CHClCCHCl

1,3-dichloroallene

chclcchcl

213

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

214

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

215

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

216

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

217

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

218

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

219

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

220

C₄H₉F

1-fluorobutane

butaf1

221

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

222

XeF₄

Xenon tetrafluoride

xef4

223

C₆H₅

phenyl

224

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

225

C₆H₆⁺

Benzene cation

c6h6+

226

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

227

C₆H₁₂

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

dmcb12t

228

C₆H₁₂

(E)-2-Hexene

e2hexene

229

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

230

C₆H₁₂

3-methylenepentane

c760214

231

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

232

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

233

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

234

C₅H₅N

E-2,4-pentadienenitrile

bdcn

235

Li₂CO₃

Lithium Carbonate

li2co3

236

C₄H₄O₂

2(5H)-Furanone

furanone

237

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

238

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

239

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

240

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

241

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

242

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

243

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

244

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

245

B₂F₄

Diboron tetrafluoride

b2f4

246

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

247

C₂FCl₃

fluorotrichloroethene

c2fcl3

248

SbCl₅

Antimony pentachloride

sbcl5

249

IF₅

pentafluoroiodine

if5

250

CF₃CHO

trifluoroacetaldehyde

cf3cho

251

CCl₃CHO

trichloroacetaldehyde

ccl3cho

252

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

253

CF₃COOH

trifluoroacetic acid

cf3cooh

254

C₄H₈Cl₂

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

c2211678

255

C₇H₈

cycloheptatriene

cht

256

C₇H₈

Quadricyclane

qucy

257

C₆H₇N

2-Methylpyridine

258

C₆H₅NH₂

aniline

259

C₆H₁₅N

triethylamine

tea

260

N₂O₅

Dinitrogen pentoxide

n2o5

261

C₅H₅NO

2(1H)-Pyridinone

c72762006

262

C₅H₅NO

2(3H)-Pyridinone

c9000048

263

C₅H₅NO

2(5H)-Pyridinone

c9000037

264

C₅H₅NO

2-Pyridinol

c109104

265

C₅H₅NO

3(2H)-Pyridinone

c9000004

266

C₅H₅NO

3(4H)-Pyridinone

c9000026

267

C₅H₅NO

3(6H)-Pyridinone

c9000015

268

C₅H₅NO

3-Pyridinol

c109002

269

C₅H₅NO

4(1H)-Pryidinone

c9000060

270

C₅H₅NO

4(3H)-Pryidinone

c9000059

271

C₅H₅NO

4-Pyridinol

c626642

272

C₆H₆O

2,4-Cyclohexadienone

c24599573

273

C₆H₅SH

Benzenethiol

phsh

274

C₄H₈O₂S

Sulfolane

sulfolane

275

CH(C₂H₃)₃

trivinyl methane

tvm

276

C₆H₁₂O

hexanal

c6h12o

277

C₃H₇OC₃H₇

di-n-propyl ether

propr

278

CF₃COF

trifluoroacetyl fluoride

cf3cof

279

CF₃COCl

trifluoroacetyl chloride

cf3cocl

280

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

281

CF₃CHCl₂

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

cf3chcl2

282

CHCl₂CClF₂

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

chcl2cclf2

283

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

284

C₈H₆

benzocyclobutadiene

bcbd

285

C₈H₆

Pentalene

pentalene

286

CH₃C₆H₄CH₃

meta-xylene

mxylene

287

CH₃C₆H₄CH₃

paraxylene

pxylene

288

C₈H₁₆

cyclooctane

cyclooct

289

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

290

C₄O₄^--

squarate dianion

c4o4--

291

C₄H₄N₂O₂

Uracil

uracil

292

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

293

CF₂ClCF₂Cl

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

cf2clcf2cl

294

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

295

CF₂ClCFCl₂

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

cf2clcfcl2

296

CF₃CCl₃

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

cf3ccl3

297

IF₇

Iodine heptafluoride

if7

298

C₆H₄F₂

metadifluorobenzene

mdfb

299

C₉H₈

Indene

indene

300

C₉H₈

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

snt

301

C₉H₂₀

Nonane

nonane

302

C₅H₄N₄

purine

303

C₆H₅NO₂

Nitrobenzene

c6h5no2

304

CH₃COC₆H₅

acetophenone

acph

305

C₃Cl₃N₃

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

c3cl3n3

306

C₆H₃F₃

Benzene trifluoride 123

bzf3a

307

C₆N₄

Tetracyanoethylene

tcne

308

Fe(CO)₅

Iron pentacarbonyl

ipc

309

Fe(C₅H₅)₂

ferrocene

fecp2

310

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

311

C₁₂H₈

Acenaphthylene

acenaph

312

C₁₂H₁₀

Heptalene

heptalene

313

C₆H₁₂O₆

Inositol

inositol

314

C₁₄H₁₀

Anthracene

anth

315

C₁₄H₁₀

Phenanthrene

phenanthrene

316

C₁₆H₁₀

Pyrene

pyrene

317

C₁₈H₁₂

Tetracene

tetracene

318

C₆₀

Buckminsterfullerene

c60

	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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