CCCBDB List of Species with completed calculations

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List of which calculations are completed at mPW1PW91 /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 anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	NaH⁺	sodium hydride cation	²Σ	C_∞v
28	Be	Beryllium atom	¹S	K_h
29	Be^-	Beryllium atom anion	²P	K_h
30	Be⁺	Beryllium atom cation	²S	K_h
31	Mg	Magnesium atom	¹S	K_h
32	Mg^-	Magnesium atom anion	²P	K_h
33	Mg⁺	Magnesium atom cation	²S	K_h
34	Ca	Calcium atom	¹S	K_h
35	BeH	beryllium monohydride	²Σ	C_∞v
36	BeH^-	berylium monohydride anion	¹Σ	C_∞v
37	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
38	MgH	magnesium monohydride	²Σ	C_∞v
39	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
40	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
41	CaH	Calcium monohydride	²Σ	C_∞v
42	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
43	TiH	Titanium monohydride	⁴Φ	C_∞v
44	ZnH⁺	Zinc, protonated
45	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
46	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
47	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
48	BeH₂⁺	Beryllium dihydride cation
49	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
50	B	Boron atom	²P	K_h
51	B	Boron atom	⁴P	K_h
52	B^-	Boron atom anion	³P	K_h
53	B⁺	Boron atom cation	¹S	K_h
54	Al	Aluminum atom	²P	K_h
55	Al^-	Aluminum atom anion	³P	K_h
56	Al⁺	Aluminum atom cation	¹S	K_h
57	Sc	Scandium atom	²D	K_h
58	Sc⁺	Scandium cation	³D	K_h
59	Ga	Gallium atom	²P
60	Ga^-	Gallium atom anion	³P	O_h
61	Ga⁺	Gallium atom cation	¹S
62	BH	Boron monohydride	¹Σ	C_∞v
63	BH	Boron monohydride	³Π	C_∞v
64	BH^-	boron monohydride anion	²Π	C_∞v
65	BH^-	boron monohydride anion	⁴Σ	C_∞v
66	BH⁺	boron monohydride cation	²Σ	C_∞v
67	AlH	aluminum monohydride	¹Σ	C_∞v
68	AlH^-	aluminum monohydride anion	²Π	C_∞v
69	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
70	ScH	Scandium monohydride	¹Σ	C_∞v
71	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
72	GaH	Gallium monohydride	¹Σ	C_∞v
73	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
74	BH₂	boron dihydride	²A₁	C_2v
75	BH₂^-	boron dihydride anion	³B₁	C_2v
76	BH₂^-	boron dihydride anion	¹A₁	C_2v
77	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
78	AlH₂	aluminum dihydride	²A₁	C_2v
79	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
80	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
81	BH₃	boron trihydride	¹A₁^'	D_3h
82	BH₃^-	boron trihydride anion	²A₂^"	D_3h
83	BH₃⁺	boron trihydride cation	²E^'	D_3h
84	BH₃⁺	boron trihydride cation	²B₂	C_2v
85	BH₃⁺	boron trihydride cation		C_2v
86	AlH₃	aluminum trihydride	¹A₁^'	D_3h
87	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
88	AlH₃^-	aluminum trihydride anion		C_3v
89	AlH₃⁺	aluminum trihydride cation	²E	D_3h
90	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
91	ScH₃	Scandium trihydride	¹A₁^'	D_3h
92	ScH₃	Scandium trihydride	¹A₁	C_3v
93	GaH₃	Gallium trihydride	¹A₁^'	D_3h
94	BH₄	borohydride	²B₂	C_2v
95	BH₄^-	borohydride anion	¹A₁	T_d
96	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
97	C	Carbon atom	³P₀	K_h
98	C	Carbon atom	³P₁	K_h
99	C^-	Carbon atom anion	⁴S	K_h
100	C^-	Carbon atom anion	²D	K_h
101	C⁺	Carbon atom cation	²P	K_h
102	Si	Silicon atom	³P	K_h
103	Si	Silicon atom	¹S	K_h
104	Si^-	Silicon atom anion	⁴S	K_h
105	Si⁺	Silicon atom cation	²P	K_h
106	Ge	Germanium atom	³P	K_h
107	Ge^-	Germanium anion	⁴S	K_h
108	Ge⁺	Germanium cation	²P	K_h
109	CH	Methylidyne	²Π_1/2	C_∞v
110	CH	Methylidyne	⁴Σ^-	C_∞v
111	CH^-	methylidyne anion	³Σ	C_∞v
112	CH⁺	Methylidyne cation	¹Σ	C_∞v
113	SiH	Silylidyne	²Π	C_∞v
114	SiH^-	silicon monohydride anion	³Σ	C_∞v
115	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
116	GeH	germylidene	²Π	C_∞v
117	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
118	CH₂	Methylene	³B₁	C_2v
119	CH₂	Methylene	³Σ_G	D_∞h
120	CH₂	Methylene	¹A₁	C_2v
121	CH₂^-	methylene anion	²B₁	C_2v
122	CH₂⁺	methylene cation	²A₁	C_2v
123	CH₂⁺	methylene cation	²Π	D_∞h
124	SiH₂	silicon dihydride	¹A₁	C_2v
125	SiH₂	silicon dihydride	³B₁	C_2v
126	SiH₂^-	silicon dihydride anion	²B₁	C_2v
127	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
128	GeH₂	germylene	¹A₁	C_2v
129	GeH₂^-	germylene anion	²B₁	C_2v
130	CH₃	Methyl radical	²A₁	D_3h
131	CH₃^-	methyl anion	¹A₁	C_3v
132	CH₃⁺	methyl cation	¹A₁^'	D_3h
133	SiH₃	Silyl radical	²A₁	C_3v
134	SiH₃^-	Silyl anion	¹A₁	C_3v
135	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
136	GeH₃	Germyl radical	²A₁	C_3v
137	GeH₃⁺	germyl cation	¹A₁^'	D_3h
138	CD₄	methane-d4	¹A₁	T_d
139	CH₂D₂	methane-d2	¹A₁	C_2v
140	CH₃D	methane-d	¹A₁	C_3v
141	CH₄	Methane	¹A₁	T_d
142	CH₄^-	Methane anion	²A₁	T_d
143	CH₄^-	Methane anion	²A₁	C_3v
144	CH₄⁺	Methane cation	²B₁	C_2v
145	CH₄⁺	Methane cation	²T₂	T_d
146	CH₄⁺	Methane cation	²B₂	D_2d
147	CHD₃	methane-d3	¹A₁	C_3v
148	SiH₂D₂	silane-d2
149	SiH₄	Silane	¹A₁	T_d
150	GeH₄	Germane	¹A₁	T_d
151	SiH₅⁺	Silane, protonated
152	N	Nitrogen atom	⁴S	K_h
153	N^-	Nitrogen atom anion	³S	K_h
154	N⁺	Nitrogen atom cation	³P	K_h
155	P	Phosphorus atom	⁴S	K_h
156	P^-	Phosphorus atom anion	³P	K_h
157	P⁺	Phosphorus atom cation	³P	K_h
158	V	Vanadium atom	⁴F	K_h
159	V⁺	Vanadium atom cation	⁵D	K_h
160	As	Arsenic atomic	⁴S	K_h
161	As^-	Arsenic anion	³P	K_h
162	As⁺	Arsenic cation	³P	K_h
163	NH	Imidogen	³Σ^-	C_∞v
164	NH	Imidogen	¹Σ⁺	C_∞v
165	NH^-	Imidogen anion	²Π	C_∞v
166	NH⁺	imidogen cation	²Π	C_∞v
167	PH	phosphorus monohydride	³Σ^-	C_∞v
168	PH	phosphorus monohydride	¹Δ	C_∞v
169	PH^-	phosphorus monohydride anion	²Π	C_∞v
170	PH⁺	phosphorus monohydride cation	²Π	C_∞v
171	AsH	Arsenic monohydride	³Σ	C_∞v
172	AsH	Arsenic monohydride	¹Σ	C_∞v
173	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
174	ND₂	Amidogen-d2	²B₁	C_2v
175	NH₂	Amino radical	²B₁	C_2v
176	NH₂^-	amino anion	¹A₁	C_2v
177	NH₂⁺	Amino cation	³B₁	C_2v
178	NH₂⁺	Amino cation	¹A₁	C_2v
179	PH₂	Phosphino radical	²B₁	C_2v
180	PH₂^-	Phosphino anion	¹A₁	C_2v
181	PH₂⁺	Phosphino cation	¹A₁	C_2v
182	AsH₂	Arsenic dihydride	²A₁	C_2v
183	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
184	ND₃	Ammonia-d3	¹A₁	C_3v
185	NH₃	Ammonia	¹A₁	C_3v
186	NH₃^-	Ammonia anion	²A₁	C_3v
187	NH₃⁺	ammonia cation	²A₂^"	D_3h
188	PH₃	Phosphine	¹A₁	C_3v
189	PH₃⁺	Phosphine cation	²A₁	C_3v
190	AsH₃	Arsine	¹A₁	C_3v
191	AsH₃⁺	Arsine cation	²A₁	C_3v
192	AsH₄⁺	Arsonium
193	NH₄	Ammonium radical
194	NH₄⁺	ammonium cation	¹A₁	T_d
195	PH₄	Phosphoranyl radical
196	PH₄⁺	phosphonium cation
197	O	Oxygen atom	³S	K_h
198	O^-	Oxygen atom anion	²P	K_h
199	O⁺	Oxygen atom cation	⁴S	K_h
200	S	Sulfur atom	³P	K_h
201	S	Sulfur atom
202	S^-	Sulfur atom anion	²P	K_h
203	S⁺	Sulfur atom cation	⁴S	K_h
204	Se	Selenium atom	³P	K_h
205	Se^-	Selenium atom anion	²P	K_h
206	Se⁺	Selenium atom cation	⁴S	K_h
207	DO	Hydroxyl-d	²Π	C_∞v
208	OH	Hydroxyl radical	²Π	C_∞v
209	OH^-	hydroxide anion	¹Σ	C_∞v
210	OH⁺	hydoxyl cation	³Σ	C_∞v
211	OH⁺	hydoxyl cation	¹Σ	C_∞v
212	DS	Mercapto-d	²Π	C_∞v
213	HS	Mercapto radical	²Π	C_∞v
214	HS^-	mercapto anion	¹Σ	C_∞v
215	HS⁺	sulfur monohydride cation	³Σ	C_∞v
216	CrH	Chromium hydride	⁶Σ	C_∞v
217	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
218	HSe	Selenium monohydride	²Π	C_∞v
219	HSe^-	selenium monohydride anion	¹Σ	C_∞v
220	HSe⁺	selenium monohydride cation	³Σ	C_∞v
221	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
222	D₂O	Deuterium oxide	¹A₁	C_2v
223	H₂O	Water	¹A₁	C_2v
224	H₂O^-	water anion	²A₁	C_2v
225	H₂O^-	water anion	²A^'	C_s
226	H₂O⁺	water cation	²B₁	C_2v
227	HDO	Water-d1	¹A₁	C_2v
228	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
229	H₂S	Hydrogen sulfide	¹A₁	C_2v
230	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
231	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
232	H₂Se	Hydrogen selenide	¹A₁	C_2v
233	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
234	H₃O⁺	hydronium cation	¹A₁	C_3v
235	H₃S⁺	Sulfonium cation	¹A₁	C_3v
236	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
237	F	Fluorine atom	²P	K_h
238	F^-	Fluorine atom anion	¹S	K_h
239	F⁺	Fluorine atom cation	³S	K_h
240	F⁺	Fluorine atom cation	¹D	K_h
241	Cl	Chlorine atom	²P	K_h
242	Cl^-	Chlorine atom anion	¹S	K_h
243	Cl⁺	Chlorine atom cation	³P	K_h
244	Cl⁺	Chlorine atom cation	¹D	K_h
245	Br	Bromine atom	²P	K_h
246	Br^-	Bromine atom anion	¹S	K_h
247	Br⁺	Bromine atom cation	³P	K_h
248	DF	Hydrofluoric acid-d	¹Σ	C_∞v
249	HF	Hydrogen fluoride	¹Σ	C_∞v
250	HF^-	hydrogen fluoride anion	²Σ	C_∞v
251	HF⁺	hydrogen fluoride cation	²Π	C_∞v
252	DCl	Hydrochloric acid-d	¹Σ	C_∞v
253	HCl	Hydrogen chloride	¹Σ	C_∞v
254	HCl^-	hydrogen chloride anion	²Σ	C_∞v
255	HCl⁺	hydrogen chloride cation	²Π	C_∞v
256	HBr	hydrogen bromide	¹Σ	C_∞v
257	HBr^-	hydrogen bromide anion	²Σ	C_∞v
258	HBr⁺	hydrogen bromide cation	²Π	C_∞v
259	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
260	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
261	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
262	Ne	Neon atom	¹S	K_h
263	Ne	Neon atom
264	Ne^-	Neon atom anion	²S	K_h
265	Ne⁺	Neon atom cation	²P	K_h
266	Ar	Argon atom	¹S	K_h
267	Ar^-	Argon atom anion	²S	K_h
268	Ar⁺	Argon atom cation	²P	K_h
269	Kr	Krypton atom	¹S	K_h
270	Kr⁺	Krypton cation	²P	K_h
271	HeLi⁺	Helium Lithium cation
272	NeH	neon hydrogen	²Σ	C_∞v
273	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
274	ArH⁺	Argon hydride cation	¹Σ	C_∞v
275	KrH⁺	Protonated Krypton	¹Σ	C_∞v
276	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
277	Li₂	Lithium diatomic	¹Σ_g	D_∞v
278	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
279	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
280	NaLi	lithium sodium	¹Σ	C_∞v
281	NaLi^-	lithium sodium anion	²Σ	C_∞v
282	NaLi⁺	lithium sodium cation	²Σ	C_∞v
283	Na₂	Sodium diatomic	¹Σ_g	D_∞h
284	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
285	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
286	LiBe	Lithium Beryllium	²Σ	C_∞v
287	LiMg	Lithium magnesium	²Σ	C_∞v
288	NaBe	Sodium Beryllium	²Σ	C_∞v
289	NaMg	Sodium Magnesium	²Σ	C_∞v
290	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
291	Be₂	Beryllium diatomic	³Π_g	D_∞h
292	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
293	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
294	BeMg	Beryllium Magnesium	¹Σ	C_∞v
295	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
296	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
297	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
298	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
299	LiB	Lithium boride	³Π	C_∞v
300	LiAl	Lithium Aluminum
301	NaAl	Sodium aluminum	¹Σ	C_∞v
302	BeB	Beryllium monoboride	²Π	C_∞v
303	B₂	Boron diatomic	³Σ_g	D_∞h
304	B₂	Boron diatomic	¹Σ_g	D_∞h
305	B₂	Boron diatomic	⁵Σ_u	D_∞h
306	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
307	B₂⁺	Boron diatomic cation	²Π	D_∞h
308	BAl	Boron Aluminum	³Σ	C_∞v
309	Al₂	Aluminum diatomic	³Σ_g	D_∞h
310	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
311	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
312	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
313	BGa	Boron Gallium	³Σ	C_∞v
314	AlGa	Aluminum Gallium	³Σ	C_∞v
315	AlGa	Aluminum Gallium	¹Σ	C_∞v
316	Ga₂	Gallium diatomic	³P_iu
317	HBBH	Diborane(2)	³Σ_G	D_∞h
318	LiBH₄	Lithium borohydride	¹A₁	C_3v
319	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
320	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
321	B₂H₆	Diborane	¹A_g	D_2h
322	B₂H₆⁺	Diborane cation
323	Al₂H₆	dialane	¹A_G	D_2h
324	Ga₂H₆	digallane	¹A_G	D_2h
325	LiC	Lithium Carbide	⁴Σ	C_∞v
326	BeC	Beryllium Carbide	³Σ^-	C_∞v
327	BeC	Beryllium Carbide
328	CaC	Calcium monocarbide
329	BC	boron monocarbide	⁴Σ^-	C_∞v
330	BC	boron monocarbide	²Π	C_∞v
331	BC^-	boron monocarbide anion	³Π_u	C_∞v
332	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
333	BC⁺	boron monocarbide cation	³Σ	C_∞v
334	BC⁺	boron monocarbide cation	¹Σ	C_∞v
335	AlC	Aluminum carbide	⁴Σ	C_∞v
336	BSi	Boron silicide	⁴Σ	C_∞v
337	BSi	Boron silicide	²Σ	C_∞v
338	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
339	C₂	Carbon diatomic	³Π_u	D_∞h
340	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
341	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
342	C₂⁺	carbon diatomic cation	²Π	D_∞h
343	SiC	silicon monocarbide	³Σ	C_∞v
344	SiC	silicon monocarbide	¹Σ	C_∞v
345	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
346	SiC⁺	silicon monocarbide cation	²Π	C_∞v
347	Si₂	Silicon diatomic	³Σ_g	D_∞h
348	Si₂	Silicon diatomic	¹Σ_g	D_∞h
349	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
350	Si₂⁺	silcon diatomic cation	²Π	D_∞h
351	GeC	Germanium monocarbide	¹Σ	C_∞v
352	GeC	Germanium monocarbide
353	SiGe	Silicon Germanium
354	Ge₂	Germanium diatomic	³Σ_g	D_∞h
355	C₂H	Ethynyl radical	²Σ	C_∞v
356	C₂H^-	Ethynyl anion	¹Σ	C_∞v
357	C₂H⁺	Ethynyl cation	³Π	C_∞v
358	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
359	C₂H₂	Acetylene	¹Σ_g	D_∞h
360	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
361	C₂H₂⁺	acetylene cation
362	CCH₂	vinylidene	¹A₁	C_2v
363	CCH₂	vinylidene	³B₂	C_2v
364	H₂CC^-	vinylidene anion
365	HCCH^-	acetylene anion
366	HCCH^-	acetylene anion
367	Si₂H₂	disilyne
368	Si₂H₂	disilyne
369	Si₂H₂	disilyne
370	Si₂H₂	disilyne
371	CH₃Li	methyl lithium	¹A₁	C_3v
372	CH₂BH	methyleneborane	¹A₁	C_2v
373	C₂H₃	vinyl	²A^'	C_s
374	C₂H₃^-	vinyl anion	¹A^'	C_s
375	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
376	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
377	C₂H₄	Ethylene	¹A_g	D_2h
378	C₂H₄^-	Ethylene anion	²B_2g	D_2h
379	C₂H₄^-	Ethylene anion	²A_g	C_2h
380	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
381	C₂H₄⁺	Ethylene cation	²B₃	D₂
382	CH₃CH	methylmethylene	³A^"	C_s
383	CH₂SiH₂	silaethylene	¹A₁	C_2v
384	Si₂H₄	Disilene
385	Si₂H₄	Disilene
386	Si₂H₄	Disilene
387	CH₃BH₂	methylborane	¹A^'	C_s
388	C₂H₅	Ethyl radical	²A^'	C_s
389	C₂H₅^-	Ethyl anion	¹A^'	C_s
390	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
391	C₂H₆	Ethane	¹A_1g	D_3d
392	C₂H₆	Ethane	¹A₁^'	D_3h
393	C₂H₆⁺	ethane cation	²B_g	C_2h
394	C₂H₆⁺	ethane cation	²A_g	C_i
395	CH₃SiH₃	methyl silane	¹A₁	C₃
396	Si₂H₆	disilane	¹E_u	D_3d
397	GeH₃CH₃	methyl germane	¹A₁	C_3v
398	C₂H₇⁺	Ethane, protonated	¹A	C₂
399	LiN	Lithium Nitride	³Σ	C_∞v
400	LiN	Lithium Nitride	¹Σ	C_∞v
401	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
402	LiP	Lithium monophosphide
403	LiP	Lithium monophosphide
404	BeN	Beryllium mononitride	⁴Σ	C_∞v
405	BeN	Beryllium mononitride	²Π	C_∞v
406	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
407	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
408	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
409	MgN	Magnesium Nitride
410	MgN	Magnesium Nitride
411	BN^-	boron nitride anion	²Σ	C_∞v
412	AlN^-	aluminum mononitride anion	²Σ	C_∞v
413	AlN⁺	aluminum mononitride cation	²Π	C_∞v
414	BP	Boron monophosphide	³Π	C_∞v
415	BP	Boron monophosphide	¹Σ	C_∞v
416	AlP	Aluminum monophosphide	³Σ	C_∞v
417	AlP	Aluminum monophosphide	³Π	C_∞v
418	AlP	Aluminum monophosphide	¹Σ	C_∞v
419	GaN	Gallium mononitride	³Π	C_∞v
420	GaN	Gallium mononitride	¹Σ	C_∞v
421	GaP	Gallium monophosphide	³Σ	C_∞v
422	GaP	Gallium monophosphide	¹Σ	C_∞v
423	GaAs	Gallium arsenide	³Π
424	GaAs	Gallium arsenide	¹Σ
425	BN	boron nitride	³Π	C_∞v
426	BN	boron nitride	¹Σ	C_∞v
427	BN⁺	boron nitride cation	²Π	C_∞v
428	AlN	Aluminum nitride	³Π_i	C_∞v
429	AlN	Aluminum nitride	¹Σ	C_∞v
430	CN	Cyano radical	²Σ	C_∞v
431	CN^-	cyanide anion	¹Σ	C_∞v
432	CN⁺	Cyano cation	¹Σ	C_∞v
433	CP	Carbon monophosphide	²Σ	C_∞v
434	CP^-	carbon monophosphide anion	¹Σ	C_∞v
435	CP⁺	carbon monophosphide cation	³Σ	C_∞v
436	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
437	SiN	Silicon nitride	²Σ	C_∞v
438	SiN^-	silicon mononitride anion	¹Σ	C_∞v
439	SiN⁺	silicon mononitride cation	³Π	C_∞v
440	SiP	Silicon monophosphide	²Π	C_∞v
441	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
442	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
443	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
444	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
445	N₂	Nitrogen diatomic
446	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
447	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
448	PN	Phosphorus mononitride	¹Σ	C_∞v
449	PN^-	phosphorus nitride anion	²Π	C_∞v
450	PN⁺	phosphorus nitride cation	²Π	C_∞v
451	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
452	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
453	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
454	AsN	Arsenic mononitride	¹Σ	C_∞v
455	AsP	Arsenic monophosphide	¹Σ	C_∞v
456	As₂	Arsenic diatomic	¹Σ_g	D_∞h
457	HNB	hydrogen nitrogen boron	²Σ	C_∞v
458	HNC	hydrogen isocyanide	¹Σ	C_∞v
459	HCN	Hydrogen cyanide	¹Σ	C_∞v
460	HCN^-	Hydrogen cyanide anion	²A^'	C_s
461	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
462	HNC⁺	hydrogen isocyanide cation
463	HCP	Phosphaethyne	¹Σ	C_∞v
464	HCP⁺	Phosphaethyne cation
465	NNH	Dinitrogen monohydride	²A^'	C_s
466	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
467	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
468	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
469	LiNH₂	lithium amide
470	HBNH	Boranimine	¹Σ	C_∞v
471	CNH₂	Aminomethylidyne radical	²B₂	C_2v
472	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
473	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
474	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
475	HCNH	methyleneazane	²A^'	CS cis
476	HCNH	methyleneazane	²A^'	CS trans
477	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
478	H₂NN	Isodiazene
479	N₂H₂	(E)-diazene	¹A_g	C_2h
480	N₂H₂	(Z)-Diazene	¹A₁	C_2v
481	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
482	CH₂NH	Methanimine	¹A^'	C_s
483	CH₂NH⁺	Methanimine cation
484	CHNH₂	aminomethylene
485	CHNH₂⁺	Aminocarbene cation
486	CH₂PH	Phosphaethene	¹A^'	C_s
487	BH₂NH₂	Boranamine
488	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
489	N₂H₄	Hydrazine	¹A	C₂
490	N₂H₄⁺	hydrazine cation	²A_G	C_2h
491	P₂H₄	Diphosphine	¹A	C₂
492	CH₃NH₂	methyl amine	¹A^'	C_s
493	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
494	CH₃PH₂	Methyl phosphine	¹A^'	C_s
495	SiH₃NH₂	Silane, amino
496	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
497	BH₃PH₃	borane phosphine
498	BH₃NH₃	borane ammonia	¹A₁	C_3v
499	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
500	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

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

Calcium atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, 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

100

C^-

Carbon atom anion

²D

K_h

101

C⁺

Carbon atom cation

²P

K_h

102

Silicon atom

³P

K_h

103

Silicon atom

¹S

K_h

104

Si^-

Silicon atom anion

⁴S

K_h

105

Si⁺

Silicon atom cation

²P

K_h

106

Germanium atom

³P

K_h

107

Ge^-

Germanium anion

⁴S

K_h

108

Ge⁺

Germanium cation

²P

K_h

109

Methylidyne

²Π_1/2

C_∞v

110

Methylidyne

⁴Σ^-

C_∞v

111

CH^-

methylidyne anion

³Σ

C_∞v

112

CH⁺

Methylidyne cation

¹Σ

C_∞v

113

SiH

Silylidyne

²Π

C_∞v

114

SiH^-

silicon monohydride anion

³Σ

C_∞v

115

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

116

GeH

germylidene

²Π

C_∞v

117

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

118

CH₂

Methylene

³B₁

C_2v

119

CH₂

Methylene

³Σ_G

D_∞h

120

CH₂

Methylene

¹A₁

C_2v

121

CH₂^-

methylene anion

²B₁

C_2v

122

CH₂⁺

methylene cation

²A₁

C_2v

123

CH₂⁺

methylene cation

²Π

D_∞h

124

SiH₂

silicon dihydride

¹A₁

C_2v

125

SiH₂

silicon dihydride

³B₁

C_2v

126

SiH₂^-

silicon dihydride anion

²B₁

C_2v

127

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

128

GeH₂

germylene

¹A₁

C_2v

129

GeH₂^-

germylene anion

²B₁

C_2v

130

CH₃

Methyl radical

²A₁

D_3h

131

CH₃^-

methyl anion

¹A₁

C_3v

132

CH₃⁺

methyl cation

¹A₁^'

D_3h

133

SiH₃

Silyl radical

²A₁

C_3v

134

SiH₃^-

Silyl anion

¹A₁

C_3v

135

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

136

GeH₃

Germyl radical

²A₁

C_3v

137

GeH₃⁺

germyl cation

¹A₁^'

D_3h

138

CD₄

methane-d4

¹A₁

T_d

139

CH₂D₂

methane-d2

¹A₁

C_2v

140

CH₃D

methane-d

¹A₁

C_3v

141

CH₄

Methane

¹A₁

T_d

142

CH₄^-

Methane anion

²A₁

T_d

143

CH₄^-

Methane anion

²A₁

C_3v

144

CH₄⁺

Methane cation

²B₁

C_2v

145

CH₄⁺

Methane cation

²T₂

T_d

146

CH₄⁺

Methane cation

²B₂

D_2d

147

CHD₃

methane-d3

¹A₁

C_3v

148

SiH₂D₂

silane-d2

149

SiH₄

Silane

¹A₁

T_d

150

GeH₄

Germane

¹A₁

T_d

151

SiH₅⁺

Silane, protonated

152

Nitrogen atom

⁴S

K_h

153

N^-

Nitrogen atom anion

³S

K_h

154

N⁺

Nitrogen atom cation

³P

K_h

155

Phosphorus atom

⁴S

K_h

156

P^-

Phosphorus atom anion

³P

K_h

157

P⁺

Phosphorus atom cation

³P

K_h

158

Vanadium atom

⁴F

K_h

159

V⁺

Vanadium atom cation

⁵D

K_h

160

Arsenic atomic

⁴S

K_h

161

As^-

Arsenic anion

³P

K_h

162

As⁺

Arsenic cation

³P

K_h

163

Imidogen

³Σ^-

C_∞v

164

Imidogen

¹Σ⁺

C_∞v

165

NH^-

Imidogen anion

²Π

C_∞v

166

NH⁺

imidogen cation

²Π

C_∞v

167

phosphorus monohydride

³Σ^-

C_∞v

168

phosphorus monohydride

¹Δ

C_∞v

169

PH^-

phosphorus monohydride anion

²Π

C_∞v

170

PH⁺

phosphorus monohydride cation

²Π

C_∞v

171

AsH

Arsenic monohydride

³Σ

C_∞v

172

AsH

Arsenic monohydride

¹Σ

C_∞v

173

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

174

ND₂

Amidogen-d2

²B₁

C_2v

175

NH₂

Amino radical

²B₁

C_2v

176

NH₂^-

amino anion

¹A₁

C_2v

177

NH₂⁺

Amino cation

³B₁

C_2v

178

NH₂⁺

Amino cation

¹A₁

C_2v

179

PH₂

Phosphino radical

²B₁

C_2v

180

PH₂^-

Phosphino anion

¹A₁

C_2v

181

PH₂⁺

Phosphino cation

¹A₁

C_2v

182

AsH₂

Arsenic dihydride

²A₁

C_2v

183

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

184

ND₃

Ammonia-d3

¹A₁

C_3v

185

NH₃

Ammonia

¹A₁

C_3v

186

NH₃^-

Ammonia anion

²A₁

C_3v

187

NH₃⁺

ammonia cation

²A₂^"

D_3h

188

PH₃

Phosphine

¹A₁

C_3v

189

PH₃⁺

Phosphine cation

²A₁

C_3v

190

AsH₃

Arsine

¹A₁

C_3v

191

AsH₃⁺

Arsine cation

²A₁

C_3v

192

AsH₄⁺

Arsonium

193

NH₄

Ammonium radical

194

NH₄⁺

ammonium cation

¹A₁

T_d

195

PH₄

Phosphoranyl radical

196

PH₄⁺

phosphonium cation

197

Oxygen atom

³S

K_h

198

O^-

Oxygen atom anion

²P

K_h

199

O⁺

Oxygen atom cation

⁴S

K_h

200

Sulfur atom

³P

K_h

201

Sulfur atom

202

S^-

Sulfur atom anion

²P

K_h

203

S⁺

Sulfur atom cation

⁴S

K_h

204

Selenium atom

³P

K_h

205

Se^-

Selenium atom anion

²P

K_h

206

Se⁺

Selenium atom cation

⁴S

K_h

207

Hydroxyl-d

²Π

C_∞v

208

Hydroxyl radical

²Π

C_∞v

209

OH^-

hydroxide anion

¹Σ

C_∞v

210

OH⁺

hydoxyl cation

³Σ

C_∞v

211

OH⁺

hydoxyl cation

¹Σ

C_∞v

212

Mercapto-d

²Π

C_∞v

213

Mercapto radical

²Π

C_∞v

214

HS^-

mercapto anion

¹Σ

C_∞v

215

HS⁺

sulfur monohydride cation

³Σ

C_∞v

216

CrH

Chromium hydride

⁶Σ

C_∞v

217

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

218

HSe

Selenium monohydride

²Π

C_∞v

219

HSe^-

selenium monohydride anion

¹Σ

C_∞v

220

HSe⁺

selenium monohydride cation

³Σ

C_∞v

221

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

222

D₂O

Deuterium oxide

¹A₁

C_2v

223

H₂O

Water

¹A₁

C_2v

224

H₂O^-

water anion

²A₁

C_2v

225

H₂O^-

water anion

²A^'

C_s

226

H₂O⁺

water cation

²B₁

C_2v

227

HDO

Water-d1

¹A₁

C_2v

228

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

229

H₂S

Hydrogen sulfide

¹A₁

C_2v

230

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

231

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

232

H₂Se

Hydrogen selenide

¹A₁

C_2v

233

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

234

H₃O⁺

hydronium cation

¹A₁

C_3v

235

H₃S⁺

Sulfonium cation

¹A₁

C_3v

236

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

237

Fluorine atom

²P

K_h

238

F^-

Fluorine atom anion

¹S

K_h

239

F⁺

Fluorine atom cation

³S

K_h

240

F⁺

Fluorine atom cation

¹D

K_h

241

Chlorine atom

²P

K_h

242

Cl^-

Chlorine atom anion

¹S

K_h

243

Cl⁺

Chlorine atom cation

³P

K_h

244

Cl⁺

Chlorine atom cation

¹D

K_h

245

Bromine atom

²P

K_h

246

Br^-

Bromine atom anion

¹S

K_h

247

Br⁺

Bromine atom cation

³P

K_h

248

Hydrofluoric acid-d

¹Σ

C_∞v

249

Hydrogen fluoride

¹Σ

C_∞v

250

HF^-

hydrogen fluoride anion

²Σ

C_∞v

251

HF⁺

hydrogen fluoride cation

²Π

C_∞v

252

DCl

Hydrochloric acid-d

¹Σ

C_∞v

253

HCl

Hydrogen chloride

¹Σ

C_∞v

254

HCl^-

hydrogen chloride anion

²Σ

C_∞v

255

HCl⁺

hydrogen chloride cation

²Π

C_∞v

256

HBr

hydrogen bromide

¹Σ

C_∞v

257

HBr^-

hydrogen bromide anion

²Σ

C_∞v

258

HBr⁺

hydrogen bromide cation

²Π

C_∞v

259

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

260

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

261

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

262

Neon atom

¹S

K_h

263

Neon atom

264

Ne^-

Neon atom anion

²S

K_h

265

Ne⁺

Neon atom cation

²P

K_h

266

Argon atom

¹S

K_h

267

Ar^-

Argon atom anion

²S

K_h

268

Ar⁺

Argon atom cation

²P

K_h

269

Krypton atom

¹S

K_h

270

Kr⁺

Krypton cation

²P

K_h

271

HeLi⁺

Helium Lithium cation

272

NeH

neon hydrogen

²Σ

C_∞v

273

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

274

ArH⁺

Argon hydride cation

¹Σ

C_∞v

275

KrH⁺

Protonated Krypton

¹Σ

C_∞v

276

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

277

Li₂

Lithium diatomic

¹Σ_g

D_∞v

278

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

279

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

280

NaLi

lithium sodium

¹Σ

C_∞v

281

NaLi^-

lithium sodium anion

²Σ

C_∞v

282

NaLi⁺

lithium sodium cation

²Σ

C_∞v

283

Na₂

Sodium diatomic

¹Σ_g

D_∞h

284

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

285

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

286

LiBe

Lithium Beryllium

²Σ

C_∞v

287

LiMg

Lithium magnesium

²Σ

C_∞v

288

NaBe

Sodium Beryllium

²Σ

C_∞v

289

NaMg

Sodium Magnesium

²Σ

C_∞v

290

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

291

Be₂

Beryllium diatomic

³Π_g

D_∞h

292

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

293

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

294

BeMg

Beryllium Magnesium

¹Σ

C_∞v

295

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

296

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

297

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

298

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

299

LiB

Lithium boride

³Π

C_∞v

300

LiAl

Lithium Aluminum

301

NaAl

Sodium aluminum

¹Σ

C_∞v

302

BeB

Beryllium monoboride

²Π

C_∞v

303

B₂

Boron diatomic

³Σ_g

D_∞h

304

B₂

Boron diatomic

¹Σ_g

D_∞h

305

B₂

Boron diatomic

⁵Σ_u

D_∞h

306

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

307

B₂⁺

Boron diatomic cation

²Π

D_∞h

308

BAl

Boron Aluminum

³Σ

C_∞v

309

Al₂

Aluminum diatomic

³Σ_g

D_∞h

310

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

311

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

312

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

313

BGa

Boron Gallium

³Σ

C_∞v

314

AlGa

Aluminum Gallium

³Σ

C_∞v

315

AlGa

Aluminum Gallium

¹Σ

C_∞v

316

Ga₂

Gallium diatomic

³P_iu

317

HBBH

Diborane(2)

³Σ_G

D_∞h

318

LiBH₄

Lithium borohydride

¹A₁

C_3v

319

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

320

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

321

B₂H₆

Diborane

¹A_g

D_2h

322

B₂H₆⁺

Diborane cation

323

Al₂H₆

dialane

¹A_G

D_2h

324

Ga₂H₆

digallane

¹A_G

D_2h

325

LiC

Lithium Carbide

⁴Σ

C_∞v

326

BeC

Beryllium Carbide

³Σ^-

C_∞v

327

BeC

Beryllium Carbide

328

CaC

Calcium monocarbide

329

boron monocarbide

⁴Σ^-

C_∞v

330

boron monocarbide

²Π

C_∞v

331

BC^-

boron monocarbide anion

³Π_u

C_∞v

332

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

333

BC⁺

boron monocarbide cation

³Σ

C_∞v

334

BC⁺

boron monocarbide cation

¹Σ

C_∞v

335

AlC

Aluminum carbide

⁴Σ

C_∞v

336

BSi

Boron silicide

⁴Σ

C_∞v

337

BSi

Boron silicide

²Σ

C_∞v

338

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

339

C₂

Carbon diatomic

³Π_u

D_∞h

340

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

341

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

342

C₂⁺

carbon diatomic cation

²Π

D_∞h

343

SiC

silicon monocarbide

³Σ

C_∞v

344

SiC

silicon monocarbide

¹Σ

C_∞v

345

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

346

SiC⁺

silicon monocarbide cation

²Π

C_∞v

347

Si₂

Silicon diatomic

³Σ_g

D_∞h

348

Si₂

Silicon diatomic

¹Σ_g

D_∞h

349

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

350

Si₂⁺

silcon diatomic cation

²Π

D_∞h

351

GeC

Germanium monocarbide

¹Σ

C_∞v

352

GeC

Germanium monocarbide

353

SiGe

Silicon Germanium

354

Ge₂

Germanium diatomic

³Σ_g

D_∞h

355

C₂H

Ethynyl radical

²Σ

C_∞v

356

C₂H^-

Ethynyl anion

¹Σ

C_∞v

357

C₂H⁺

Ethynyl cation

³Π

C_∞v

358

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

359

C₂H₂

Acetylene

¹Σ_g

D_∞h

360

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

361

C₂H₂⁺

acetylene cation

362

CCH₂

vinylidene

¹A₁

C_2v

363

CCH₂

vinylidene

³B₂

C_2v

364

H₂CC^-

vinylidene anion

365

HCCH^-

acetylene anion

366

HCCH^-

acetylene anion

367

Si₂H₂

disilyne

368

Si₂H₂

disilyne

369

Si₂H₂

disilyne

370

Si₂H₂

disilyne

371

CH₃Li

methyl lithium

¹A₁

C_3v

372

CH₂BH

methyleneborane

¹A₁

C_2v

373

C₂H₃

vinyl

²A^'

C_s

374

C₂H₃^-

vinyl anion

¹A^'

C_s

375

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

376

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

377

C₂H₄

Ethylene

¹A_g

D_2h

378

C₂H₄^-

Ethylene anion

²B_2g

D_2h

379

C₂H₄^-

Ethylene anion

²A_g

C_2h

380

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

381

C₂H₄⁺

Ethylene cation

²B₃

D₂

382

CH₃CH

methylmethylene

³A^"

C_s

383

CH₂SiH₂

silaethylene

¹A₁

C_2v

384

Si₂H₄

Disilene

385

Si₂H₄

Disilene

386

Si₂H₄

Disilene

387

CH₃BH₂

methylborane

¹A^'

C_s

388

C₂H₅

Ethyl radical

²A^'

C_s

389

C₂H₅^-

Ethyl anion

¹A^'

C_s

390

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

391

C₂H₆

Ethane

¹A_1g

D_3d

392

C₂H₆

Ethane

¹A₁^'

D_3h

393

C₂H₆⁺

ethane cation

²B_g

C_2h

394

C₂H₆⁺

ethane cation

²A_g

C_i

395

CH₃SiH₃

methyl silane

¹A₁

C₃

396

Si₂H₆

disilane

¹E_u

D_3d

397

GeH₃CH₃

methyl germane

¹A₁

C_3v

398

C₂H₇⁺

Ethane, protonated

¹A

C₂

399

LiN

Lithium Nitride

³Σ

C_∞v

400

LiN

Lithium Nitride

¹Σ

C_∞v

401

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

402

LiP

Lithium monophosphide

403

LiP

Lithium monophosphide

404

BeN

Beryllium mononitride

⁴Σ

C_∞v

405

BeN

Beryllium mononitride

²Π

C_∞v

406

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

407

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

408

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

409

MgN

Magnesium Nitride

410

MgN

Magnesium Nitride

411

BN^-

boron nitride anion

²Σ

C_∞v

412

AlN^-

aluminum mononitride anion

²Σ

C_∞v

413

AlN⁺

aluminum mononitride cation

²Π

C_∞v

414

Boron monophosphide

³Π

C_∞v

415

Boron monophosphide

¹Σ

C_∞v

416

AlP

Aluminum monophosphide

³Σ

C_∞v

417

AlP

Aluminum monophosphide

³Π

C_∞v

418

AlP

Aluminum monophosphide

¹Σ

C_∞v

419

GaN

Gallium mononitride

³Π

C_∞v

420

GaN

Gallium mononitride

¹Σ

C_∞v

421

GaP

Gallium monophosphide

³Σ

C_∞v

422

GaP

Gallium monophosphide

¹Σ

C_∞v

423

GaAs

Gallium arsenide

³Π

424

GaAs

Gallium arsenide

¹Σ

425

boron nitride

³Π

C_∞v

426

boron nitride

¹Σ

C_∞v

427

BN⁺

boron nitride cation

²Π

C_∞v

428

AlN

Aluminum nitride

³Π_i

C_∞v

429

AlN

Aluminum nitride

¹Σ

C_∞v

430

Cyano radical

²Σ

C_∞v

431

CN^-

cyanide anion

¹Σ

C_∞v

432

CN⁺

Cyano cation

¹Σ

C_∞v

433

Carbon monophosphide

²Σ

C_∞v

434

CP^-

carbon monophosphide anion

¹Σ

C_∞v

435

CP⁺

carbon monophosphide cation

³Σ

C_∞v

436

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

437

SiN

Silicon nitride

²Σ

C_∞v

438

SiN^-

silicon mononitride anion

¹Σ

C_∞v

439

SiN⁺

silicon mononitride cation

³Π

C_∞v

440

SiP

Silicon monophosphide

²Π

C_∞v

441

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

442

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

443

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

444

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

445

N₂

Nitrogen diatomic

446

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

447

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

448

Phosphorus mononitride

¹Σ

C_∞v

449

PN^-

phosphorus nitride anion

²Π

C_∞v

450

PN⁺

phosphorus nitride cation

²Π

C_∞v

451

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

452

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

453

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

454

AsN

Arsenic mononitride

¹Σ

C_∞v

455

AsP

Arsenic monophosphide

¹Σ

C_∞v

456

As₂

Arsenic diatomic

¹Σ_g

D_∞h

457

HNB

hydrogen nitrogen boron

²Σ

C_∞v

458

HNC

hydrogen isocyanide

¹Σ

C_∞v

459

HCN

Hydrogen cyanide

¹Σ

C_∞v

460

HCN^-

Hydrogen cyanide anion

²A^'

C_s

461

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

462

HNC⁺

hydrogen isocyanide cation

463

HCP

Phosphaethyne

¹Σ

C_∞v

464

HCP⁺

Phosphaethyne cation

465

NNH

Dinitrogen monohydride

²A^'

C_s

466

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

467

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

468

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

469

LiNH₂

lithium amide

470

HBNH

Boranimine

¹Σ

C_∞v

471

CNH₂

Aminomethylidyne radical

²B₂

C_2v

472

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

473

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

474

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

475

HCNH

methyleneazane

²A^'

CS cis

476

HCNH

methyleneazane

²A^'

CS trans

477

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

478

H₂NN

Isodiazene

479

N₂H₂

(E)-diazene

¹A_g

C_2h

480

N₂H₂

(Z)-Diazene

¹A₁

C_2v

481

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

482

CH₂NH

Methanimine

¹A^'

C_s

483

CH₂NH⁺

Methanimine cation

484

CHNH₂

aminomethylene

485

CHNH₂⁺

Aminocarbene cation

486

CH₂PH

Phosphaethene

¹A^'

C_s

487

BH₂NH₂

Boranamine

488

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

489

N₂H₄

Hydrazine

¹A

C₂

490

N₂H₄⁺

hydrazine cation

²A_G

C_2h

491

P₂H₄

Diphosphine

¹A

C₂

492

CH₃NH₂

methyl amine

¹A^'

C_s

493

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

494

CH₃PH₂

Methyl phosphine

¹A^'

C_s

495

SiH₃NH₂

Silane, amino

496

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

497

BH₃PH₃

borane phosphine

498

BH₃NH₃

borane ammonia

¹A₁

C_3v

499

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

500

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

501

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

502

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

503

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

504

N₂H₇⁺

ammonia ammonium dimer

505

LiO

lithium oxide

²Σ

C_∞v

506

LiO^-

lithium oxide anion

¹Σ

C_∞v

507

LiO^-

lithium oxide anion

³Σ

C_∞v

508

LiO⁺

lithium oxide cation

³Σ

C_∞v

509

LiO⁺

lithium oxide cation

¹Σ

C_∞v

510

LiS

Lithium monosulfide

²Π

C_∞v

511

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

512

NaO

sodium monoxide

²Σ

C_∞v

513

NaO^-

sodium oxide anion

¹Σ

C_∞v

514

NaO⁺

sodium oxide cation

³Σ

C_∞v

515

NaS

Sodium sulfide

²Π

C_∞v

516

LiSe

Lithium monoselenide

517

BeO

beryllium oxide

¹Σ

C_∞v

518

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

519

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

520

MgO^-

magnesium oxide anion

²Σ

C_∞v

521

MgO⁺

magnesium oxide cation

²Π

C_∞v

522

CaO

Calcium monoxide

¹Σ

C_∞v

523

MgS^-

magnesium sulfide anion

²Σ

C_∞v

524

MgS⁺

magnesium sulfide cation

²Π

C_∞v

525

CaS

Calcium sulfide

¹Σ

C_∞v

526

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

527

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

528

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

529

boron monoxide

²Σ

C_∞v

530

BO^-

boron monoxide anion

¹Σ

C_∞v

531

AlO

Aluminum monoxide

²Σ

C_∞v

532

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

533

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

534

boron sulfide

²Σ

C_∞v

535

BS^-

boron monosulfide anion

¹Σ

C_∞v

536

BS⁺

boron monosulfide cation

¹Σ

C_∞v

537

AlS

Aluminum sulfide

²Σ

C_∞v

538

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

539

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

540

ScO

Scandium monoxide

²Σ

C_∞v

541

GaO

Gallium monoxide

²Σ

C_∞v

542

GaS

Gallium monosulfide

543

BO⁺

boron monoxide cation

¹Σ

C_∞v

544

Carbon monoxide

¹Σ

C_∞v

545

Carbon monoxide

³Π

C_∞v

546

CO^-

carbon monoxide anion

²Π

C_∞v

547

CO⁺

carbon monoxide cation

²Σ

C_∞v

548

carbon monosulfide

¹Σ

C_∞v

549

CS^-

carbon monosulfide anion

²Π

C_∞v

550

CS⁺

carbon monosulfide cation

²Σ

C_∞v

551

SiO

Silicon monoxide

¹Σ

C_∞v

552

SiO^-

silicon monoxide anion

²Π

C_∞v

553

SiO⁺

silicon monoxide cation

²Σ

C_∞v

554

SiS

silicon monosulfide

¹Σ

C_∞v

555

SiS^-

silicon monosulfide anion

²Π

C_∞v

556

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

557

TiO

Titanium monoxide

³Δ

C_∞v

558

CSe

Carbon monoselenide

¹Σ

C_∞v

559

CSe^-

Carbon monoselenide anion

²Π

C_∞v

560

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

561

GeO

Germanium monoxide

¹Σ

C_∞v

562

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

563

GeS

Germanium monosulfide

¹Σ

C_∞v

564

SiSe

Silicon Monoselenide

565

SiSe⁺

Silicon Monoselenide cation

566

GeSe

Germanium monoselenide

567

Nitric oxide

²Π

C_∞v

568

NO^-

nitric oxide anion

³Σ

C_∞v

569

NO^-

nitric oxide anion

¹Δ

C_∞v

570

NO⁺

nitric oxide cation

¹Σ

C_∞v

571

Mononitrogen monosulfide

²Π

C_∞v

572

NS^-

nitrogen sulfide anion

³Σ

C_∞v

573

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

574

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

575

Phosphorus monoxide

²Π

C_∞v

576

PO^-

phosphorus monoxide anion

³Σ

C_∞v

577

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

578

phosphorus sulfide

²Σ

C_∞v

579

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

580

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

581

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

582

Vanadium monoxide

⁴Σ^-

583

AsO

Arsenic monoxide

²Π

C_∞v

584

NSe

Nitrogen monoselenide

²Π

C_∞v

585

AsS

Arsenic monosulfide

²Π

C_∞v

586

PSe

Phosphorus monoselenide

²Π

C_∞v

587

AsSe

Arsenic monoselenide

²Π

C_∞v

588

O₂

Oxygen diatomic

³Σ_g

D_∞h

589

O₂

Oxygen diatomic

¹Δ_g

D_∞h

590

O₂^-

oxygen diatomic anion

²Π

D_∞h

591

O₂^--

dioxygen dianion

592

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

593

Sulfur monoxide

³Σ

C_∞v

594

Sulfur monoxide

¹Σ

C_∞v

595

SO^-

sulfur monoxide anion

²Π

C_∞v

596

SO⁺

sulfur monoxide cation

²Π

C_∞v

597

S₂

Sulfur diatomic

³Σ_g

D_∞h

598

S₂

Sulfur diatomic

¹Σ

D_∞h

599

S₂^-

sulfur diatomic anion

²Π

D_∞h

600

S₂⁺

sulfur diatomic cation

²Π

D_∞h

601

SeO

Selenium monoxide

³Σ

C_∞v

602

SeO

Selenium monoxide

¹?

C_∞v

603

SeO^-

selenium monoxide anion

²Π

C_∞v

604

SeO⁺

selenium monoxide cation

²Π

C_∞v

605

SeS

Selenium monosulfide

³Σ

C_∞v

606

SeS^-

selenium monosulfide anion

²Π

C_∞v

607

SeS⁺

selenium monosulfide cation

²Π

C_∞v

608

Se₂

Selenium diatomic

³Σ_g

D_∞h

609

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

610

Se₂^-

selenium diatomic anion

²Π

D_∞h

611

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

612

LiOH

lithium hydroxide

¹Σ

C_∞v

613

BeOH

beryllium monohydroxide

²A^'

C_s

614

BeOH

beryllium monohydroxide

²Σ

C_∞v

615

HBO

Boron hydride oxide

¹Σ

C_∞v

616

HBS

hydrogen boron sulfide

¹Σ

C_∞v

617

COH

Hydroxymethylidyne

618

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

619

HCO

Formyl radical

²A^'

C_s

620

HCO^-

formyl anion

¹A^'

C_s

621

HCO⁺

Formyl cation

¹Σ

C_∞v

622

HCS

Thioformyl radical

²A^'

C_s

623

HCS^-

Thioformyl anion

¹A^'

C_s

624

HCS⁺

Thioformyl cation

¹Σ

C_∞v

625

HNO

Nitrosyl hydride

¹A^'

C_s

626

HNO^-

Nitrosyl hydride anion

²A^"

C_s

627

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

628

NOH

Hydroxyimidogen

³A^"

C_s

629

NOH⁺

O-protonated nitric oxide

²A^'

C_s

630

HNS

Sulfur imide

¹A^'

C_s

631

HNS^-

Sulfur imide anion

²A

C_s

632

HO₂

Hydroperoxy radical

²A^"

C_s

633

HO₂^-

Hydroperoxy anion

¹A^'

C_s

634

HO₂⁺

Hydroperoxy cation

³A^"

C_s

635

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

636

HSO⁺

Sulfur Monoxide, S-protonated

637

SOH

Sulfur Hydroxide

638

SOH⁺

Sulfur Monoxide, protonated

639

HS₂

Thiosulfeno radical

²A^"

C_s

640

H₂CO

Formaldehyde

¹A₁

C_2v

641

H₂CO^-

formaldehyde anion

²A^'

C_s

642

H₂CO^-

formaldehyde anion

643

H₂CO⁺

formaldehyde cation

²B₂

C_2v

644

HOCH

hydroxycarbene

¹A^'

CS trans

645

HOCH

hydroxycarbene

¹A^'

CS cis

646

H₂CS

Thioformaldehyde

¹A₁

C_2v

647

H₂CS^-

thioformaldehyde anion

648

H₂CS^-

thioformaldehyde anion

649

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

650

H₂CSe

Selenoformaldehyde

651

H₂NO

nitroxide

²B₁

C_2v

652

H₂NO

nitroxide

²A^'

C_s

653

H₂O₂

Hydrogen peroxide

¹A

C₂

654

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

655

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

656

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

657

H₂OO

water oxide

658

HOSH

hydrogen thioperoxide

659

H₂S₂

Disulfane

¹A

C₂

660

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

661

H₂Se₂

hydrogen diselenide

662

CH₂OH

Hydroxymethyl radical

²A

C₁

663

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

664

CH₃O

Methoxy radical

²A^'

C₁

665

CH₃O^-

methoxy anion

¹A₁

C_3v

666

CH₃O⁺

Methoxy cation

³A₁

C_3v

667

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

668

NH₂OH

hydroxylamine

¹A^'

C_s

669

NH₂OH⁺

Hydroxylamine cation

670

NH₃O

Ammonia Oxide

¹A₁

C_3v

671

H₂POH

Phosphinous acid

¹A₁^'

CS trans

672

H₂POH

Phosphinous acid

¹A₁^'

CS cis

673

H₃PO

Phosphine oxide

¹A₁

C_3v

674

NH₂SH

Thiohydroxylamine

675

NH₂SH

Thiohydroxylamine

676

NH₃S

sulfidoazane

677

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

678

CH₃OH

Methyl alcohol

¹A^'

C_s

679

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

680

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

681

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

682

CH₃OH⁺

Methyl alcohol cation

²A

C₁

683

CH₃SH

Methanethiol

¹A^'

C_s

684

CH₃SH⁺

Methanethiol cation

²A^"

C_s

685

SiH₃OH

silanol

686

CH₃SeH

Methane selenol

¹A^'

C_s

687

NH₂OH₂⁺

protonated hydroxylamine

688

NH₃OH⁺

N-protonated hydroxylamine

689

H₂OH₂O

water dimer

¹A^'

C_s

690

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

691

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

692

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

693

LiF

lithium fluoride

¹Σ

C_∞v

694

LiCl

lithium chloride

¹Σ

C_∞v

695

LiCl^-

lithium chloride anion

²Σ

C_∞v

696

LiCl⁺

lithium chloride cation

²Π

C_∞v

697

NaF

sodium fluoride

¹Σ

C_∞v

698

NaF^-

sodium fluoride anion

²Σ

C_∞v

699

NaF⁺

sodium fluoride cation

²Σ

C_∞v

700

NaCl

Sodium Chloride

¹Σ

C_∞v

701

NaCl^-

sodium chloride anion

²Σ

C_∞v

702

NaCl⁺

sodium chloride cation

²Π

C_∞v

703

LiBr

Lithium Bromide

¹Σ

C_∞v

704

LiBr^-

lithium bromide anion

²Σ

C_∞v

705

LiBr⁺

lithium bromide cation

²Π

C_∞v

706

NaBr^-

sodium bromide anion

²Σ

C_∞v

707

NaBr⁺

sodium bromide cation

²Π

C_∞v

708

LiF^-

lithium fluoride anion

²Σ

C_∞v

709

LiF⁺

lithium fluoride cation

²Π

C_∞v

710

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

711

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

712

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

713

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

714

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

715

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

716

TiCl

Titanium Monochloride

⁴Σ

C_∞v

717

ZnF

Zinc monofluoride

²Σ

C_∞v

718

CaBr

Calcium monobromide

719

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

720

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

721

Boron monofluoride

¹Σ

C_∞v

722

BF^-

Boron monofluoride anion

²Π

C_∞v

723

BF⁺

Boron monofluoride cation

²Σ

C_∞v

724

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

725

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

726

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

727

BCl

boron monochloride

¹Σ

C_∞v

728

BCl^-

boron monochloride anion

²Π

C_∞v

729

BCl⁺

boron monochloride cation

²Σ

C_∞v

730

AlCl

Aluminum monochloride

¹Σ

C_∞v

731

AlCl^-

aluminum monochloride anion

²Π

C_∞v

732

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

733

ScF

Scandium monofluoride

¹Σ

C_∞v

734

BBr

Boron monobromide

¹Σ

C_∞v

735

GaF

Gallium monofluoride

¹Σ

C_∞v

736

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

737

AlBr

Aluminum monobromide

738

GaCl

Gallium monochloride

¹Σ_G

C_∞v

739

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

740

GaBr

Gallium monobromide

741

Fluoromethylidyne

²Π

C_∞v

742

CF^-

carbon monofluoride anion

³Σ

C_∞v

743

CF^-

carbon monofluoride anion

¹Σ

C_∞v

744

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

745

CCl

carbon monochloride

²Π

C_∞v

746

CCl^-

carbon monochloride anion

³Σ

C_∞v

747

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

748

SiF

silicon monofluoride

²Π

C_∞v

749

SiF^-

silicon monofluoride anion

³Σ

C_∞v

750

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

751

SiCl

Clorosilylidyne

²Π

C_∞v

752

SiCl^-

silicon monochloride anion

³Σ

C_∞v

753

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

754

CBr

Carbon monobromide

²Π

C_∞v

755

GeF

Germanium monofluoride

²Π

C_∞v

756

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

757

GeCl

Germanium monochloride

²Π

C_∞v

758

GeCl⁺

Germanium monochloride cation

759

SiBr

Silicon monobromide

²Π

C_∞v

760

SiBr⁺

Silicon monobromide cation

761

nitrogen fluoride

³Σ

C_∞v

762

nitrogen fluoride

¹Σ

C_∞v

763

NF^-

nitrogen monofluorine anion

²Π

C_∞v

764

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

765

NCl

nitrogen monochloride

³Σ

C_∞v

766

NCl

nitrogen monochloride

¹Σ

C_∞v

767

NCl^-

nitrogen monochloride anion

²Π

C_∞v

768

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

769

phosphorus monofluoride

³Σ

C_∞v

770

phosphorus monofluoride

¹Δ

C_∞v

771

PF^-

phosphorus monofluoride anion

²Π

C_∞v

772

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

773

PCl

phosphorus chloride

³Σ

C_∞v

774

PCl

phosphorus chloride

¹Σ

C_∞v

775

PCl^-

phosphorus monochloride anion

²Π

C_∞v

776

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

777

AsF

Arsenic monofluoride

³Σ

C_∞v

778

AsF

Arsenic monofluoride

¹Δ

C_∞v

779

NBr

nitrogen monobromide

³Σ^-

C_∞v

780

AsCl

Arsenic monochloride

³Σ

C_∞v

781

PBr

Phosphorus monobromide

782

Oxygen monofluoride

²Π

C_∞v

783

FO^-

flourine oxide anion

¹Σ

C_∞v

784

FO⁺

fluorine monoxide cation

³Σ

C_∞v

785

ClO

Monochlorine monoxide

²Π

C_∞v

786

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

787

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

788

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

789

Monosulfur monofluoride

²Π

C_∞v

790

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

791

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

792

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

793

SCl

sulfur monochloride

²Π

C_∞v

794

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

795

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

796

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

797

BrO

Bromine monoxide

²Π

C_∞v

798

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

799

BrO⁺

Bromine monoxide cation

800

SeF

Selenium monofluoride

²Π

C_∞v

801

SBr

Sulfur monobromide radical

802

SBr⁺

Sulfur monobromide cation

803

SeCl

Selenium monochloride

²Π

C_∞v

804

SeBr

Selenium monobromide

805

BrCl

Bromine monochloride

¹Σ

C_∞v

806

F₂

Fluorine diatomic

¹Σ_g

D_∞h

807

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

808

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

809

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

810

ClF^-

clorine monofluoride anion

²Σ

C_∞v

811

ClF⁺

clorine monofluoride cation

²Π

C_∞v

812

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

813

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

814

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

815

BrF

Bromine monofluoride

¹Σ

C_∞v

816

BrF^-

bromine fluoride anion

²Σ

C_∞v

817

BrF⁺

bromine fluoride cation

²Π

C_∞v

818

BrCl^-

bromine chloride anion

²Σ

C_∞v

819

BrCl⁺

bromine chloride cation

²Π

C_∞v

820

Br₂

Bromine diatomic

¹Σ_g

D_∞h

821

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

822

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

823

HCF

Fluoromethylene

¹A^'

C_s

824

HCF

Fluoromethylene

³A^"

C_s

825

HCCl

Chloromethylene

¹A^'

C_s

826

HCCl

Chloromethylene

³A^"

C_s

827

HSiF

fluorosilylene

828

HSiCl

Chlorosilylene

829

HSiBr

monobromosilylene

830

CHBr

bromomethylene

¹A^'

C_s

831

CHBr

bromomethylene

³A^"

C_s

832

HOF

Hypofluorous acid

¹A^'

C_s

833

DOCl

Hypochlorous acid-d

¹A^'

C_s

834

HOCl

hypochlorous acid

¹A^'

C_s

835

HOCl⁺

hypochlorous acid cation

836

HOBr

Hypobromous acid

¹A^'

C_s

837

HOBr⁺

Hypobromous acid cation

²A^"

C_s

838

F₂H⁺

Fluorine, protonated

¹A^'

C_s

839

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

840

ClFH⁺

Chlorine fluoride, F-protonated

841

FClH⁺

Chlorine fluoride, Cl-protonated

842

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

843

CH₂Br

bromomethyl radical

²A^'

C_s

844

CH₂Br

bromomethyl radical

845

CH₂F

fluoromethyl radical

²A

C_s

846

CH₂F⁺

fluoromethyl cation

847

CH₂Cl⁺

chloromethyl cation

848

CH₂Cl

chloromethyl radical

²A^'

C_s

849

CH₂Cl

chloromethyl radical

²B₁

C_2v

850

NH₂F

monofluoroamine

¹A^'

C_s

851

NH₂Cl

chloramine

¹A^'

C_s

852

CH₃F⁺

methyl fluoride cation

853

CD₃F

methylfluoride-d3

¹A₁

C_3v

854

CH₃F

Methyl fluoride

¹A₁

C_3v

855

CD₃Cl

methyl chloride d3

¹A₁

C_3v

856

CH₃Cl

Methyl chloride

¹A₁

C_3v

857

CH₃Cl⁺

Methyl chloride cation

858

SiH₃F

monofluorosilane

¹A₁

C_3v

859

SiH₃Cl

chlorosilane

¹A₁

C₁

860

CH₃Br

methyl bromide

¹A₁

C_3v

861

GeH₃F

monofluorogermane

862

GeH₃Cl

monochlorogermane

863

SiH₃Br

bromosilane

¹A₁

C_3v

864

NH₃Cl⁺

protonated monochloroammonia

865

CH₃ClH⁺

methyl chloride, protonated

866

NH₄Cl

Ammonium chloride

867

LiNe⁺

Lithium Neon cation

868

Ne₂

Neon diatomic

¹Σ_g

D_∞h

869

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

870

Ar₂

Argon diatomic

¹S_g

D_∞h

871

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

872

Li₃

Lithium trimer

²B₂

C_2v

873

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

874

C₃

carbon trimer

¹Σ_g

D_∞h

875

C₃

carbon trimer

¹A₁

C_2v

876

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

877

SiC₂

Silicon dicarbide

878

C₃H₃

cyclopropenyl radical

²A^'

C_s

879

C₃H₃

Propargyl radical

²B₁

C_s

880

C₃H₃^-

Propargyl anion

¹A^'

C_s

881

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

882

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

883

C₃H₄

cyclopropene

¹A₁

C_2v

884

CH₂CCH₂

allene

¹A₁

D_2d

885

CH₃CCH

propyne

¹A^'

C_3v

886

C₃H₅

Allyl radical

²A₂

C_2v

887

C₃H₅⁺

Allyl cation

¹A₁

C_2v

888

CH₃CHCH

1-propenyl radical

²A^'

C_s

889

C₃H₆

Cyclopropane

¹A₁^'

D_3h

890

CH₂CHCH₃

Propene

¹A^'

C_s

891

C₃H₇

n-Propyl radical

²A^"

C₁

892

C₃H₇⁺

cyclopropane, protonated

893

CH₃CHCH₃

Isopropyl radical

²A

C₂

894

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

895

C₃H₈

Propane

¹A₁

C_2v

896

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

897

Si₃H₈

trisilane

898

LiCN

lithium cyanide

¹Σ

C*V LiCN

899

LiCN

lithium cyanide

¹A^'

C_s

900

LiCN

lithium cyanide

¹Σ

C*V LiNC

901

NaCN

Sodium Cyanide

¹Σ

C_∞v

902

NaCN

Sodium Cyanide

¹A

C_s

903

NaCN

Sodium Cyanide

¹Σ

C_∞v

904

ZnCN

Zinc monocyanide

²Σ

C_∞v

905

ZnNC

Zinc isocyanide

²Σ

C_∞v

906

AlCN

Aluminum monocyanide

907

AlNC

Aluminum isocyanide

908

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

909

CNN

Diazocarbene

910

NCN

Cyanoimidogen

³Σ_g

D_∞h

911

NCN

Cyanoimidogen

¹Σ_g

D_∞h

912

N₃

azide radical

²Π_g

D_∞h

913

N₃^-

azide anion

¹Σ_G

D_∞h

914

N₃⁺

azide cation

³Σ_g

D_∞h

915

N₃⁺

azide cation

³Σ

C_∞v

916

HCCN

cyanomethylene

³A^"

C_s

917

HCCN

cyanomethylene

³Σ

C_∞v

918

HCCN

cyanomethylene

919

HN₃

hydrogen azide

¹A^'

C_s

920

HN₃⁺

Hydrazoic acid cation

921

HNCNH

diiminomethane

¹A

C₂

922

CH₂N₂

diazirine

¹A₁

C_2v

923

CH₂NN

diazomethane

¹A₁

C_2v

924

NH₂CN

cyanamide

¹A^'

C_s

925

NH₂CN

cyanamide

¹A₁

C_2v

926

HNNNH⁺

1,2-Triazadienium

927

NH₂NN⁺

hydrazoic acid, protonated

928

CH₃CN

Acetonitrile

¹A₁

C_3v

929

CH₃CN^-

acetonitrile anion

²E

C_3v

930

CH₃CN^-

acetonitrile anion

²A^'

C_s

931

CH₃CN⁺

Acetonitrile cation

²E

C_3v

932

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

933

CH₃NC

methyl isocyanide

¹A₁

C_3v

934

CHNCH₂

2H-Azirine

935

CHNHCH

1H-Azirine

936

H₂CCNH

Ethenimine

937

H₂CNCH

methyleneaminomethylene

938

HCCNH₂

Ethynamine

939

HCNCH₂⁺

2H-Azirine cation

940

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

941

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

942

NH₂CNH⁺

cyanamide, cn protonated

943

NH₃CN⁺

cyanamide, amine protonated

944

CH₂CHNH

vinylazine

²A^"

CS cis

945

CH₂CHNH

vinylazine

²A^"

CS trans

946

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

947

NHCHNH₂

aminomethanimine

¹A

C₁

948

C₂H₅N

Aziridine

¹A^'

C₁

949

CH₂CHNH₂

aminoethene

¹A

C₁

950

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

951

CH₃CHNH

ethanimine

¹A^'

CS NH up

952

CH₃CHNH

ethanimine

¹A^'

CS NH down

953

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

954

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

955

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

956

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

957

CH₃CH₂NH₂

Ethylamine

958

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

959

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

960

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

961

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

962

Li₂O

dilithium oxide

¹Σ_g

D_∞h

963

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

964

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

965

Li₂S

dilithium sulfide

¹A₁

C_2v

966

Na₂O

disodium monoxide

¹Σ_g

Linear

967

Na₂O

disodium monoxide

¹A₁

C_2v

968

Na₂S

Sodium sulfide

969

Na₂S

Sodium sulfide

970

LiO₂

Lithium dioxide

971

NaO₂

Sodium superoxide

972

CCO

Dicarbon monoxide

³Σ

C_∞v

973

CCO

Dicarbon monoxide

¹Π

C_∞v

974

CNO^-

fulminate

¹Σ

C_∞v

975

NCO

isocyanato radical

²Π

C_∞v

976

NCO^-

cyanate

¹Σ

C_∞v

977

SCN

thiocyanato radical

²Π

C_∞v

978

SCN^-

thiocyanide anion

¹Σ

C_∞v

979

BO₂

Boron dioxide

²A^'

D_∞h

980

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

981

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

982

N₂O

Nitrous oxide

¹Σ

C_∞v

983

N₂O^-

Nitrous oxide anion

²A^'

C_s

984

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

985

NNS

Nitrogen sulfide

¹Σ

C_∞v

986

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

987

CO₂

Carbon dioxide

¹Σ_g

D_∞h

988

CO₂^-

Carbon dioxide anion

²A₁

C_2v

989

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

990

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

991

OCS

Carbonyl sulfide

¹Σ

C_∞v

992

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

993

SiO₂

silicon dioxide

¹Σ_g

D_∞h

994

CS₂

Carbon disulfide

¹Σ_g

D_∞h

995

CS₂^-

Carbon disulfide anion

²A₁

C_2v

996

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

997

TiO₂

Titanium dioxide

¹A₁

C_2v

998

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

999

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1000

OCSe

Carbonyl selenide

¹Σ

C_∞v

1001

SCSe

Carbon sulfide selenide

1002

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1003

CSe₂

Carbon diselenide

¹A₁

D_∞h

1004

NO₂

Nitrogen dioxide

²A₁

C_2v

1005

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1006

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1007

NSO

sulfinyl amidogen

1008

PO₂

Phosphorus dioxide

²A₁

C_2v

1009

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1010

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1011

SNO

Nitrogen oxide sulfide

1012

AsO₂

Aresenic dioxide

²A₁

C_2v

1013

O₃

Ozone

¹A₁

C_s

1014

O₃^-

Ozone anion

²B₁

C_2v

1015

O₃⁺

Ozone cation

²A₁

C_2v

1016

SO₂

Sulfur dioxide

¹A₁

C_2v

1017

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1018

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1019

SSO

Disulfur monoxide

¹A^'

C_s

1020

S₃

Sulfur trimer

¹A₁

C_2v

1021

S₃

Sulfur trimer

1022

S₃^-

Sulfur trimer anion

²B₁

C_2v

1023

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1024

SeO₂

Selenium dioxide

¹A₁

C_2v

1025

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1026

HCCO

ketenyl radical

²Π

C_∞v

1027

HCCO

ketenyl radical

²A^"

C_s

1028

HCNO

fulminic acid

¹Σ

C_∞v

1029

HCNO

fulminic acid

¹A^'

C_s

1030

HNCO

Isocyanic acid

¹A^'

C_s

1031

HOCN

cyanic acid

¹A^'

C_s

1032

HNCS

Isothiocyanic acid

1033

HSCN

thiocyanic acid

¹A^'

C_s

1034

HCO₂^-

formate anion

¹A₁

C_2v

1035

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1036

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1037

HCOO

formate neutral radical

²A^'

C_s

1038

HOCO

Hydrocarboxyl radical

¹A^'

cis

1039

HOCO

Hydrocarboxyl radical

¹A^'

trans

1040

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1041

HNO₂

Nitrous acid

¹A^'

C_s

1042

HNO₂⁺

nitrous acid cation

²A^'

C_s

1043

O₃H⁺

protonated ozone

¹A^'

C_s

1044

O₃H⁺

protonated ozone

1045

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1046

C₂H₂O

Oxirene

¹A₁

C_2v

1047

CH₂CO

Ketene

¹A₁

C_2v

1048

CH₂CO⁺

Ketene cation

²B₁

C_2v

1049

HCCOH

ethynol

¹A^'

C_s

1050

CH₂CS

Thioketene

1051

Be(OH)₂

Beryllium hydroxide

1052

Be(OH)₂

Beryllium hydroxide

1053

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1054

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1055

NH₂NO

Nitrosamide

¹A

C₁

1056

CH₂O₂

Dioxirane

¹A₁

C_2v

1057

H₂COO

Dioxymethyl radical

²A^'

C_s

1058

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1059

HCOOH

Formic acid

¹A^'

C_s

1060

HCOOH

Formic acid

1061

H₂O₃

Hydrogen trioxide

¹A

C₂

1062

HSSSH

trisulfane

¹A

C₂

1063

HSSSH

trisulfane

¹A^'

C_s

1064

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1065

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1066

BH₃CO

Borane carbonyl

¹A₁

C_3v

1067

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1068

CH₂CHO

Vinyloxy radical

²A^"

C_s

1069

CH₂COH⁺

ketene, protonated

1070

CH₃CO

Acetyl radical

²A^'

C_s

1071

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1072

CH₂NOH

formaldoxime

¹A^'

C_s

1073

CH₃NO

nitrosomethane

¹A^'

C_s

1074

CHONH₂

formamide

¹A^'

Planar

1075

CHONH₂

formamide

¹A

Non-Planar

1076

CNOH₃

1,2-oxaziridine

¹A

C₁

1077

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1078

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1079

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1080

CHSNH₂

thioformamide

1081

NHCHSH

Methanimidothioic acid

1082

CH₂OOH

CH2OOH radical

²A

C₁

1083

CH₃OO

methylperoxy radical

²A^"

C_s

1084

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1085

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1086

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1087

C₂H₄O⁺

ethylene oxide cation

1088

CH₂CHOH

ethenol

¹A^'

C_s

1089

CH₃CHO

Acetaldehyde

¹A^'

C_s

1090

CH₃CHO⁺

acetaldehyde cation

1091

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1092

C₂H₄S

Thiirane

¹A₁

C_2v

1093

CH₂CHSH

Ethenethiol

1094

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1095

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1096

NH₂CHOH⁺

Formamide, O-protonated

1097

CH₂(OH)₂

methanediol

¹A

C₂

1098

CH₃OOH

Methyl peroxide

¹A

C₁

1099

CH₃SSH

Hydrogen methyl disulfide

1100

HSCH₂SH

Methanedithiol

1101

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1102

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1103

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1104

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1105

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1106

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1107

CH₃OCH₂

methoxymethyl radical

²A

C₁

1108

NH₂CH₂OH

aminomethanol

1109

CH₃CH₂OH

Ethanol

¹A^'

C_s

1110

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1111

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1112

CH₃CH₂SH

ethanethiol

¹A

C₁

1113

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1114

CH₃SCH₃⁺

dimethyl sulfide cation

1115

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1116

CuF₂

Copper difluoride

²Π_g

D_∞h

1117

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1118

FCN

Cyanogen fluoride

¹Σ

C_∞v

1119

ClCN

chlorocyanogen

¹Σ

C_∞v

1120

BrCN

Cyanogen bromide

¹Σ

C_∞v

1121

FBO

Boron monofluoride monoxide

1122

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1123

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1124

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1125

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1126

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1127

BeBr₂

Beryllium bromide

1128

CaBr₂

Calcium dibromide

1129

FCO

Carbonyl fluoride

²A^'

C_s

1130

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1131

ClCO

carbonyl monochloride

²A^'

C_s

1132

BF₂

Boron difluoride radical

²A₁

C_2v

1133

FNO

Nitrosyl fluoride

¹A^'

C_s

1134

ClNO

Nitrosyl chloride

¹A^'

C_s

1135

FNS

Thionitrosyl fluoride

¹A^'

C_s

1136

FSN

Thiazyl fluoride

¹A^'

C_s

1137

OPCl

Phosphorus oxychloride

1138

BrNO

Nitrosyl bromide

¹A^'

C_s

1139

CF₂

Difluoromethylene

¹A₁

D_∞h

1140

CF₂

Difluoromethylene

³B₁

C_2v

1141

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1142

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1143

CFCl

chlorofluoromethylene

¹A^'

C_s

1144

SiF₂

Silicon difluoride

¹A₁

C_2v

1145

SiF₂

Silicon difluoride

³B₁

C_2v

1146

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1147

CCl₂

dichloromethylene

¹A₁

C_2v

1148

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1149

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1150

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1151

GeF₂

Germanium difluoride

¹A₁

C_2v

1152

GeCl₂

Germanium dichloride

¹A₁

C_2v

1153

CBr₂

dibromomethylene

¹A₁

C_2v

1154

CBr₂

dibromomethylene

³B₁

C_2v

1155

FOO⁺

Fluorine dioxide cation

1156

ClOO

chloroperoxy radical

²A^"

C_s

1157

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1158

OClO

Chlorine dioxide

²B₁

D_∞h

1159

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1160

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1161

ClSO

Sulfur chloride oxide

²A^"

C_s

1162

ClS₂

Sulfur chloride

²A^"

C_s

1163

BrOO

Bromine dioxide

1164

OBrO

Bromine dioxide radical

²B₁

C_2v

1165

NF₂

Difluoroamino radical

²B₁

C_2v

1166

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1167

PF₂

Phosphorus difluoride

1168

PF₂⁺

Phosphorus difluoride cation

1169

FClO

chlorosyl fluoride

¹A^'

C_s

1170

F₂O

Difluorine monoxide

¹A₁

C_2v

1171

ClOF

Chlorine hypofluorite

¹A^'

C_s

1172

SF₂

sulfur difluoride

¹A₁

C_2v

1173

SF₂^-

sulfur difluoride anion

²A^'

C_s

1174

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1175

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1176

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1177

SCl₂

Sulfur dichloride

¹A₁

C_2v

1178

SeF₂

Selenium difluoride

1179

BrOCl

Bromine hypochlorite

¹A^'

C_s

1180

SeCl₂

Selenium Dichloride

1181

SBr₂

Sulfur dibromide

1182

SeBr₂

Selenium dibromide

1183

BrOBr

Bromine oxide

¹A₁

C_2v

1184

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1185

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1186

Br₃^-

tribromide anion

1187

SFCl

Sulfur chloride fluoride

1188

HCCF

Fluoroacetylene

¹Σ

C_∞v

1189

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1190

HCCCl

Chloroacetylene

¹Σ

C_∞v

1191

HCCBr

bromoacetylene

¹Σ

C_∞v

1192

HFCO

formyl fluoride

¹A^'

C_s

1193

HFCO⁺

formyl fluoride cation

²A^'

C_s

1194

COHCl

Formyl chloride

¹A^'

C_s

1195

COHBr

Formyl bromide

¹A^'

C_s

1196

BHF₂

Difluoroborane

¹A₁

C_2v

1197

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1198

CHCl₂

dichloromethyl radical

²B₁

C_2v

1199

CHCl₂

dichloromethyl radical

²A^'

C_s

1200

CHF₂

difluoromethyl radical

²A

C_s

1201

CHF₂⁺

difluoromethyl cation

1202

CHFCl

Chlorofluoromethyl radical

1203

CHFCl⁺

Chlorofluoromethyl cation

1204

CHCl₂⁺

dichloromethyl cation

1205

CHBr₂

dibromomethyl radical

1206

HOClO

Chlorous acid

¹A

C₁

1207

NHF₂

difluoramine

1208

NHCl₂

dichloroamine

1209

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1210

CH₂FCl

fluorochloromethane

¹A^'

C_s

1211

SiH₂F₂

difluorosilane

1212

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1213

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1214

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1215

CH₂Br₂

dibromomethane

¹A₁

C_2v

1216

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1217

CH₃MgBr

Methyl Magnesium Bromide

1218

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1219

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1220

C₂H₃Br

vinyl bromide

¹A^'

C_s

1221

CH₂FOH

fluoromethanol

1222

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1223

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1224

CHClCH₃

1-chloroethyl radical

²A

C₁

1225

C₂H₅F

fluoroethane

¹A^'

C_s

1226

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1227

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1228

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1229

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1230

C₄

Carbon tetramer

³Σ_g

D_∞h

1231

C₄

Carbon tetramer

1232

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1233

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1234

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1235

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1236

C₄H₄

Tetrahedrane

1237

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1238

C₄H₆

1-Methylcyclopropene

¹A

C₁

1239

C₄H₆

Cyclobutene

¹A₁

C_2v

1240

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1241

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1242

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1243

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1244

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1245

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1246

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1247

C₄H₈

methylcyclopropane

¹A^'

C_s

1248

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1249

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1250

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1251

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1252

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1253

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1254

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1255

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1256

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1257

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1258

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1259

Li₃N

trilithium nitride

¹A^'

D_3h

1260

Li₃N

trilithium nitride

¹A₁

C_3v

1261

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1262

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1263

P₄

Phosphorus tetramer

¹A₁

T_d

1264

As₄

Arsenic tetramer

¹A₁

T_d

1265

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1266

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1267

H₂CNCN

cyanamide, methylene

1268

HNCCNH

Ethenediimine

1269

C₃H₃N

acrylonitrile

¹A^'

C_s

1270

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1271

CH₃N₃

methyl azide

¹A^'

C_s

1272

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1273

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1274

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1275

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1276

CH₅N₃

Guanidine

¹A

C₁

1277

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1278

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1279

H₂NCHCHNH₂

diaminoethylene

1280

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1281

CH₆N₃⁺

guanidinium

¹A₁

D₃

1282

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1283

CH₇N₃

triaminomethane

1284

C₄H₈

cyclobutane

¹A₁

D_2d

1285

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1286

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1287

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1288

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1289

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1290

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1291

N(SiH₃)₃

trisilylamine

1292

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1293

(CH₃)₃NH⁺

protonated trimethyl amine

1294

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1295

Na₂O₂

disodium dioxide

1296

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1297

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1298

ONNO

NO dimer

¹A_g

trans C2H

1299

ONNO

NO dimer

¹A₁

cis C2V

1300

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1301

CO₃^--

carbonate

¹A₁^'

D_3h

1302

CS₃^--

Carbonotrithioate

1303

NO₃

Nitrogen trioxide

²B₂

one short, two long

1304

NO₃^-

nitrate anion

¹A₁^'

D_3h

1305

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1306

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1307

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1308

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1309

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1310

SO₃^--

Sulfate dianion

1311

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1312

SeO₃

selenium trioxide

¹A₁^'

D_3h

1313

S₄

Sulfur tetramer

1314

S₄

Sulfur tetramer

1315

S₄

Sulfur tetramer

1316

HCO₃^-

bicarbonate anion

1317

HNO₃

Nitric acid

¹A^'

C_s

1318

HSO₃

Hydroxysulfonyl radical

²A

C₁

1319

NH₂NO₂

nitramide

¹A^'

C_s

1320

C₃H₂O

Propadienal

1321

C₃H₂O

Propadienal

1322

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1323

H₂CO₃

Carbonic acid

¹A₁

C_2v

1324

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1325

H₂SO₃

Sulfurous acid

¹A^'

C_s

1326

C₂H₃NO

Nitrosoethylene

1327

CH₃NCO

methylisocyante

1328

HOCH₂CN

cyanomethanol

1329

CH₃COO^-

acetate anion

¹A^'

eclipsed

1330

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1331

CH₃ONO

Methyl nitrite

¹A^'

C₁

1332

NH₂COOH

Carbamic acid

¹A^'

C_s

1333

NH₂COOH

Carbamic acid

¹A

C₁

1334

H₃BO₃

Boric acid

¹A^'

C_3h

1335

H₃AlO₃

Aluminum hydroxide

1336

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1337

C₃H₄O

allenol

¹A^'

C_s

1338

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1339

CH₂CHCHO

Acrolein

¹A^'

C_s

1340

CH₂CHCHO

Acrolein

1341

NH₂CONH₂

Urea

¹A

C₂

1342

NH₂CONH₂

Urea

¹A^'

C_s

1343

NH₂CONH₂

Urea

¹A₁

C_2v

1344

NH₂CSNH₂

Thiourea

¹A

C₂

1345

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1346

CH₃COOH

Acetic acid

¹A^'

C_s

1347

CH₃OCHO

methyl formate

¹A^'

C_s

1348

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1349

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1350

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1351

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1352

CH₂C(OH)NH₂

1-amino vinyl alchohol

1353

CH₃C(OH)=NH

Ethaninidic acid

1354

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1355

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1356

CH₃CONH₂

Acetamide

¹A^'

C₁

1357

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1358

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1359

CH₃CSNH₂

Ethanethioamide

1360

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1361

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1362

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1363

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1364

C₃H₅OH

Cyclopropanol

¹A

C₁

1365

C₃H₆O

2-Propen-1-ol

¹A

C₁

1366

C₃H₆O

Acetone enol

¹A^'

C_s

1367

C₃H₆O

Oxetane

¹A₁

C_2v

1368

C₃H₆O

Oxetane

¹A^'

C_s

1369

C₃H₆O

Propylene oxide

¹A

C₁

1370

CH₃CH₂CHO

Propanal

¹A^'

C_s

1371

CH₃COCH₃

Acetone

¹A₁

C_2v

1372

CH₃COCH₃^-

acetone anion

²A^'

C_s

1373

C₃H₆S

Thietane

¹A^'

C_s

1374

C₃H₆S

Thiirane, methyl-

¹A

C₁

1375

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1376

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1377

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1378

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1379

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1380

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1381

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1382

C₃H₇OH

1-Propanol

¹A^'

C_s

1383

C₃H₇OH

1-Propanol

1384

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1385

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1386

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1387

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1388

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1389

Li₂F₂

Lithium fluoride dimer

1390

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1391

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1392

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1393

FNO₂

Nitryl fluoride

¹A₁

C_2v

1394

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1395

ClNO₂

Nitryl chloride

¹A₁

C_2v

1396

ClONO

chlorine nitrite

¹A^'

CS cis

1397

BrONO

Bromine nitrite

¹A^'

CS trans

1398

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1399

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1400

CF₂O

Carbonic difluoride

¹A₁

C_2v

1401

CF₂O⁺

Carbonic difluoride cation

1402

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1403

CCl₂O

Phosgene

¹A₁

C_2v

1404

Cl₂CS

Thiophosgene

¹A₁

C_2v

1405

COBr₂

Carbonic dibromide

¹A₁

C_2v

1406

BF₃

Borane, trifluoro-

¹A^'

D_3h

1407

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1408

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1409

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1410

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1411

BF₃⁺

boron trifluoride cation

1412

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1413

BClF₂

Chlorodifluoroborane

1414

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1415

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1416

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1417

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1418

BCl₃⁺

Boron Trichloride cation

1419

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1420

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1421

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1422

BBr₃

Boron tribromide

¹A₁^'

D_3h

1423

ClO₃^-

chlorate anion

¹A₁

C_3v

1424

CF₃

Trifluoromethyl radical

²A₁

C_3v

1425

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1426

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1427

CF₂Cl

difluorochloromethyl radical

1428

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1429

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1430

CFCl₂

dichlorofluoromethyl radical

1431

CCl₃

Trichloromethyl radical

²A₁

C₃

1432

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1433

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1434

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1435

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1436

CBr₃

tribromomethyl radical

1437

FOOF

Perfluoroperoxide

¹A

C₂

1438

ClO₂F

Chloryl fluoride

¹A^'

C_s

1439

F₂SO

Thionyl Fluoride

¹A^'

C_s

1440

ClOOCl

Dichlorine dioxide

¹A

C₂

1441

FSSF

Difluorodisulfane

¹A

C₂

1442

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1443

SOCl₂

thionyl chloride

¹A^'

C_s

1444

SSCl₂

Thiothionyl chloride

1445

SeOCl₂

selenium oxychloride

¹A^'

C_s

1446

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1447

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1448

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1449

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1450

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1451

NCl₃

nitrogen trichloride

¹A₁

C_3v

1452

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1453

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1454

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1455

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1456

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1457

ClSSCl

Disulfur dichloride

¹A

C₂

1458

SF₃

Sulfur trifluoride

²A^'

C_s

1459

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1460

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1461

BrF₃

Bromine trifluoride

¹A₁

C_2v

1462

HClO₃

Chloric Acid

¹A^'

C_s

1463

HClO₃

Chloric Acid

¹A

C₁

1464

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1465

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1466

SiHF₃

trifluorosilane

1467

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1468

CDCl₃

trichloromethane-d

¹A₁

C_3v

1469

CHCl₃

Chloroform

¹A₁

C_3v

1470

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1471

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1472

CHFClBr

fluorochlorobromomethane

¹A

C₁

1473

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1474

CHBr₂F

dibromofluoromethane

1475

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1476

CHBr₃

bromoform

¹A₁

C_3v

1477

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1478

AsF₃H⁺

Arsenic trifluoride, protonated

1479

C₂H₂F₂

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

¹A_g

C_2h

1480

C₂H₂F₂

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

¹A₁

C_2v

1481

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1482

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1483

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1484

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1485

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1486

CHClCHCl

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

¹A_g

C_2h

1487

CHClCHCl

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

¹A₁

C_2v

1488

CHBrCHBr

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

1489

CHBrCHBr

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

1490

CH₃COF

Acetyl fluoride

¹A^'

NULL

1491

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1492

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1493

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1494

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1495

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1496

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1497

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1498

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1499

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1500

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1501

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1502

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1503

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1504

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1505

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1506

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1507

CH₂CHCH₂F

Allyl Fluoride

1508

CH₂CHCH₂F

Allyl Fluoride

1509

CH₃CHCHF

trans-1-Fluoro-1-propene

1510

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1511

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1512

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1513

CH₂FCH₂OH

2-fluoroethanol

1514

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1515

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1516

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1517

CH₂FCH₂CH₃

1-Fluoropropane

1518

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1519

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1520

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1521

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1522

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1523

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1524

B₅H₉

pentaborane9

1525

C₅H₄

pentatetraene

1526

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1527

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1528

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1529

C₅H₆

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

¹A^'

C_s

1530

C₅H₆

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

¹A^'

C_s

1531

C₅H₆

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

¹A^'

C_s

1532

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1533

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1534

C₅H₆

Propellane

¹A₁

D_3h

1535

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1536

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1537

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1538

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1539

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1540

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1541

C₅H₈

1,4-Pentadiene

¹A

C₂

1542

C₅H₈

1-pentyne

¹A^'

C_s

1543

C₅H₈

2,3-Pentadiene

¹A

C₁

1544

C₅H₈

Bicyclo[1.1.1]pentane

1545

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1546

C₅H₈

Cyclopentene

¹A^'

C_s

1547

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1548

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1549

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1550

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1551

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1552

C₅H₁₀

Cyclopentane

¹A

C₁

1553

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1554

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1555

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1556

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1557

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1558

C₅H₁₂

Pentane

¹A₁

C_2v

1559

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1560

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1561

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1562

C₃H₂N₂

Malononitrile

¹A₁

C_s

1563

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1564

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1565

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1566

C₄H₄N

pyrrolide radical

²A₂

C_2v

1567

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1568

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1569

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1570

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1571

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1572

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1573

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1574

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1575

C₄H₅N

Pyrrole

¹A₁

C_2v

1576

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1577

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1578

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1579

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1580

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1581

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1582

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1583

C₅H₈

Spiropentane

¹A₁

D_2d

1584

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1585

C₄H₉N

Pyrrolidine

¹A^'

C_s

1586

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1587

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1588

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1589

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1590

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1591

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1592

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1593

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1594

B₂O₃

diboron trioxide

1595

B₂O₃

diboron trioxide

1596

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1597

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1598

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1599

PO₄^---

phosphate

¹A₁

T_d

1600

SO₄^--

sulfate

¹A₁

T_d

1601

HOONO₂

peroxy nitric acid

¹A

C₁

1602

HSO₄^-

bisulfate anion

¹A^'

C_s

1603

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1604

CHOCOOH

oxo acetic acid

¹A^'

C_s

1605

CHOOCHO

diformyl ether

1606

H₂SO₄

Sulfuric acid

¹A

C₁

1607

H₂SeO₄

Selenic acid

¹A

C₂

1608

C₃H₃NO

Isoxazole

¹A^'

C_s

1609

C₃H₃NO

Oxazole

¹A^'

C_s

1610

C₃H₃NS

Thiazole

1611

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1612

H₃PO₄

Phosphoric Acid

¹A

C₃

1613

C₄H₄O

Furan

¹A₁

C₂

1614

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1615

C₄H₄S

Thiophene

¹A₁

C_2v

1616

C₄H₄Se

selenophene

1617

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1618

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1619

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1620

C₃H₄O₂

propanedial

¹A

C₁

1621

C₃H₄O₂

propenalol

¹A^'

C_s

1622

HOCHCCHOH

allenediol

¹A

C₂

1623

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1624

C₂H₄O₃

trioxolane124

¹A

C₂

1625

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1626

CH₂CHCONH₂

Acrylamide

¹A

C_s

1627

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1628

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1629

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1630

H₂NCH₂COOH

Glycine

¹A^'

C_s

1631

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1632

C₄H₆O

cis-2-butenal

¹A

C_s

1633

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1634

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1635

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1636

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1637

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1638

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1639

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1640

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1641

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1642

CH₂CHSCHCH₂

Divinyl sulfide

1643

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1644

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1645

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1646

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1647

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1648

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1649

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1650

C₃H₇NO

dimethylformamide

¹A^'

C_s

1651

C₃H₇NO

Propanamide

¹A^'

C₁

1652

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1653

C₄H₈O

Cyclobutanol

¹A^'

C₁

1654

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1655

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1656

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1657

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1658

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1659

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1660

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1661

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1662

C₃H₈O₂

Propylene glycol

¹A

C₁

1663

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1664

C₄H₁₀O

1-Butanol

¹A^'

C_s

1665

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1666

C₄H₁₀O

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

¹A

C₁

1667

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1668

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1669

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1670

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1671

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1672

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1673

C₄H₉SH

1-Butanethiol

1674

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1675

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1676

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1677

FNO₃

Fluorine nitrate

¹A^'

C_s

1678

ClONO₂

Chlorine nitrate

¹A^'

C_s

1679

BrONO₂

Bromine nitrate

¹A^'

C_s

1680

ClO₄^-

perchlorate anion

¹A₁

T_d

1681

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1682

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1683

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1684

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1685

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1686

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1687

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1688

CF₄

Carbon tetrafluoride

¹A₁

T_d

1689

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1690

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1691

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1692

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1693

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1694

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1695

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1696

CCl₄

Carbon tetrachloride

¹A₁

T_d

1697

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1698

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1699

CBrCl₂F

bromodichlorofluoromethane

1700

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1701

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1702

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1703

CBr₂ClF

dibromochlorofluoromethane

1704

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1705

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1706

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1707

CBr₄

Carbon tetrabromide

¹A₁

T_d

1708

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1709

GeBr₄

Germanium tetrabromide

1710

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1711

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1712

SeF₄

Selenium tetrafluoride

1713

SCl₄

Sulfur tetrachloride

1714

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1715

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1716

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1717

HClO₄

perchloric acid

¹A

C_s

1718

HSO₃F

Fluorosulfonic acid

¹A

C₁

1719

CF₃OH

trifluoromethanol

¹A^'

C_s

1720

CH₂ClCCCl

1,3-dichloropropyne

1721

CHCl₂CCH

3,3-dichloropropyne

1722

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1723

CHCl₂CHO

dichloroacetaldehyde

1724

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1725

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1726

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1727

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1728

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1729

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1730

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1731

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1732

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1733

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1734

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1735

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1736

CH₂FCH₂CH₂F

1,3-difluoropropane

1737

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1738

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1739

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1740

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1741

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1742

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1743

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1744

CH₃CClCHCH₃

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

¹A^'

C_s

1745

CH₃CClCHCH₃

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

¹A^'

C_s

1746

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1747

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1748

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1749

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1750

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1751

C₂H₂N₂O

Furazan

1752

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1753

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1754

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1755

C₆H₄

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

¹A_g

C_s

1756

C₆H₄

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

¹A₁

C_2v

1757

C₆H₄

Benzyne

¹A₁

C_2v

1758

C₆H₅

phenyl

²A₁

C_2v

1759

C₆H₅^-

phenyl anion

¹A₁

C_2v

1760

C₆H₆

Prismane

1761

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1762

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1763

C₆H₆

Benzene

¹A_1g

D_6h

1764

C₆H₆

Benzvalene

¹A₁

C_2v

1765

C₆H₆

Dewar Benzene

1766

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1767

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1768

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1769

C₆H₈

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

¹A_g

C_s

1770

C₆H₈

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

¹A^'

C_2h

1771

C₆H₈

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

¹A₁

C_2v

1772

C₆H₈

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

¹A₁

C_2v

1773

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1774

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1775

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1776

C₆H₈

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

¹A_g

D_2h

1777

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1778

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1779

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1780

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1781

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1782

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1783

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1784

C₆H₁₀

1-Hexyne

¹A^'

C_s

1785

C₆H₁₀

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

¹A_g

C_2h

1786

C₆H₁₀

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

¹A^'

C_s

1787

C₆H₁₀

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

¹A^'

C_s

1788

C₆H₁₀

2-Hexyne

¹A^'

C₁

1789

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1790

C₆H₁₀

cyclohexene

¹A

C₂

1791

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1792

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1793

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1794

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1795

C₆H₁₂

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

¹A^'

C_s

1796

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1797

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1798

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1799

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1800

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1801

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1802

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1803

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1804

C₆H₁₂

Cyclohexane

¹A

twist boat

1805

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1806

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1807

C₆H₁₂

hex-1-ene

¹A^'

C_s

1808

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1809

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1810

C₆H₁₄

Hexane

¹A_g

C_2h

1811

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1812

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1813

N₃P₃

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

1814

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1815

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1816

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1817

CH₃N₅

5-Aminotetrazole

¹A

C₁

1818

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1819

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1820

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1821

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1822

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1823

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1824

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1825

C₅H₅N

Pyridine

¹A₁

C_2v

1826

B₃N₃H₆

borazine

¹A₁^'

D_3h

1827

C₆H₆

Fulvene

¹A₁

C_2v

1828

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1829

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1830

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1831

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1832

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1833

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1834

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1835

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1836

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1837

C₅H₉N

Pentanenitrile

¹A^'

C_s

1838

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1839

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1840

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1841

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1842

C₅H₁₁N

Piperidine

¹A^'

NH axial

1843

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1844

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1845

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1846

C₂O₄^--

oxalate anion

¹A₁

D_2d

1847

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1848

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1849

C₃H₂O₃

vinylene carbonate

1850

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1851

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1852

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1853

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1854

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1855

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1856

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1857

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1858

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1859

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1860

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1861

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1862

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1863

C₄H₅NS

4-Methylthiazole

¹A

C₁

1864

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1865

C₅H₆O

2H-Pyran

1866

C₅H₆O

2-methylfuran

¹A^'

C_s

1867

C₅H₆O

3-Methylfuran

¹A^'

C_s

1868

C₅H₆O

Pentadienal

1869

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1870

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1871

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1872

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1873

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1874

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1875

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1876

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1877

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1878

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1879

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1880

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1881

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1882

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1883

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1884

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1885

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1886

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1887

C₄H₇NO

Methacrylamide

¹A

C₁

1888

C₄H₇NO

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

¹A^'

C₁

1889

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1890

C₃H₇ONO

Propyl nitrite

¹A

C₁

1891

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1892

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1893

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1894

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1895

NH₂COOC₂H₅

Urethane

¹A

C₁

1896

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1897

C₅H₈O

Cyclopentanone

¹A

C₂

1898

C₅H₈O

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

¹A

C₁

1899

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1900

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1901

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1902

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1903

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1904

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1905

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1906

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1907

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1908

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1909

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1910

C₄H₉NO

Butanamide

¹A

C₁

1911

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1912

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1913

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1914

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1915

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1916

C₅H₁₀O

Cyclopentanol

¹A

C₁

1917

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1918

C₅H₁₀O

Pentanal

¹A^'

C₁

1919

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1920

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1921

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1922

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1923

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1924

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1925

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1926

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1927

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1928

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1929

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1930

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1931

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1932

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1933

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1934

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1935

C₅H₁₂O

2-Pentanol

¹A

C₁

1936

C₅H₁₂O

3-Pentanol

¹A

C₁

1937

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1938

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1939

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1940

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1941

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1942

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1943

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1944

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1945

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1946

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1947

C₅H₁₂S

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

¹A^'

C₁

1948

C₄F₂

difluorobutadiyne

1949

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1950

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1951

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1952

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1953

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1954

C₂ClF₃

Ethene, chlorotrifluoro-

1955

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1956

CFClCClF

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

¹A_G

C_2h

1957

CFClCFCl

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

¹A₁

C_2v

1958

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1959

C₂Br₄

tetrabromoethene

1960

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1961

SiF₅^-

silicon pentafluoride anion

1962

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1963

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1964

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1965

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1966

SF₅

Sulfur pentafluoride

²A₁

C_4v

1967

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1968

BrF₅

bromine pentafluoride

¹A₁

C_4v

1969

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1970

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1971

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1972

CHFClCHClF

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

¹A_G

C_i

1973

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1974

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1975

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1976

CHFClCHFCl

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

¹A

C₂

1977

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1978

CHCl₂CHCl₂

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

1979

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1980

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1981

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1982

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1983

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1984

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1985

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1986

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1987

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1988

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1989

C₄H₈Cl₂

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

¹A_g

C_i

1990

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1991

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1992

C₄H₈O₂

Butanoic acid

¹A

C₁

1993

C₆H₅CH₂

benzyl radical

²B₁

C_s

1994

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1995

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1996

C₆H₅CH₃

toluene

¹A^'

C_s

1997

C₇H₈

Norbornadiene

¹A₁

C_2v

1998

C₇H₁₂

Norbornane

¹A₁

C_2v

1999

C₇H₁₄

cycloheptane

¹A

C₂

2000

C₇H₁₆

2-methylhexane

¹A

C₁

2001

C₇H₁₆

3-methylhexane

¹A

C₁

2002

C₇H₁₆

heptane

¹A₁

C_2v

2003

CH(CN)₃

tricyanomethane

2004

HN=C=C(CN)₂

Dicyanoketenimine

2005

C₆H₁₃N

cyclohexanamine

¹A

C₁

2006

C₆H₁₅N

triethylamine

¹A

C₃

2007

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2008

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2009

C₅H₄O₂

furfural

¹A^'

OCCO cis

2010

C₅H₄O₂

furfural

¹A^'

OCCO trans

2011

C₆H₅OH

phenol

¹A^'

C_s

2012

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2013

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2014

C₅H₈O₂

Acetylacetone

¹A

C₂

2015

C₇H₁₀

Norbornene

2016

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2017

C₆H₁₂O

Oxepane

2018

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2019

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2020

F₂CCCF₂

tetrafluoroallene

2021

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2022

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2023

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2024

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2025

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2026

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2027

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2028

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2029

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2030

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2031

C₆H₅Br

bromobenzene

¹A₁

C_2v

2032

C₈H₆

Calicene

¹A₁

C_2v

2033

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2034

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2035

C₈H₆

Pentalene

¹A_g

C_2h

2036

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2037

C₈H₈

cubane

¹A_1G

O_h

2038

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2039

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2040

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2041

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2042

C₈H₁₆

cyclooctane

¹A₁

D_4d

2043

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2044

C₈H₁₈

Octane

¹A_G

C_2h

2045

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2046

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2047

S₄N₄

Tetrasulfur tetranitride

2048

S₈

Octasulfur

¹A₁

D_4d

2049

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2050

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2051

C₆H₅OCH₃

Anisole

¹A^'

C_s

2052

C₅H₉NO₂

Proline

¹A

C₁

2053

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2054

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2055

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2056

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2057

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2058

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2059

CF₂ClCF₂Cl

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

¹A_g

C_2h

2060

CF₂ClCFCl₂

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

¹A

C₁

2061

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2062

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2063

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2064

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2065

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2066

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2067

C₆H₄Cl₂

1,4-dichlorobenzene

2068

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2069

C₉H₈

Indene

¹A^'

C_s

2070

C₉H₈

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

¹A₁

D_2d

2071

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2072

C₉H₂₀

Nonane

¹A₁

C_2v

2073

C(CN)₄

tetracyanomethane

¹A₁

T_d

2074

C₅H₄N₄

purine

¹A

C_s

2075

C₈H₇N

Indole

¹A^'

C_s

2076

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2077

C₆H₅COOH

benzoic acid

¹A^'

C_s

2078

CH₃COC₆H₅

acetophenone

¹A

C₁

2079

C₃Cl₃N₃

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

¹A₁^'

D_3h

2080

C₃F₆

hexafluoropropene

2081

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2082

C₈H₁₈O

1-Octanol

2083

C₁₀H₈

Azulene

¹A₁

C_2v

2084

C₁₀H₈

naphthalene

¹A_g

D_2h

2085

C₁₀H₁₀

bullvalene

2086

C₁₀H₁₆

adamantane

¹A₁

T_d

2087

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2088

C₁₀H₂₂

Decane

¹A_G

C_2h

2089

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2090

C₄F₆

perfluorobutadiene

¹A

C₂

2091

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2092

C₃F₈

perfluoropropane

¹A₁

C_2v

2093

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2094

C₁₂H₈

biphenylene

¹A_g

D_2h

2095

C₁₂H₁₀

biphenyl

¹A

D₂

2096

C₁₂H₁₀

Heptalene

¹A

C₂

2097

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2098

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2099

S₂F₁₀

disulphur decafluoride

2100

C₁₃H₁₀

Fluorene

2101

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2102

C₁₄H₁₄

Bibenzyl

¹A

C₂

2103

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2104

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2105

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2106

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2107

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2108

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HeH	Helium hydride	heh
5	K	Potassium atom	k
6	K^-	Potassium atom anion	k-
7	K⁺	Potassium atom cation	k+
8	Cu	Copper atom	cu
9	Cu^-	Copper atom anion	cu-
10	Cu⁺	Copper atom cation	cu+
11	KH	Potassium hydride	kh
12	KH⁺	Potassium hydrogen cation	kh+
13	CuH	Copper monohydride	cuh
14	Ca^-	Calcium atom anion	ca-
15	Ca⁺	Calcium atom cation	ca+
16	Zn	Zinc atom	zn
17	Zn^-	Zinc atom anion	zn-
18	Zn⁺	Zinc atom cation	zn+
19	ZnH	Zinc monohydride	znh
20	CaH₂	Calcium Hydride	cah2
21	ZnH₂	Zinc hydride	znh2
22	Ti	Titanium atom	ti
23	Ti^-	Titanium atom anion	ti-
24	Ti⁺	Titanium atom cation	ti+
25	Sn	Tin atom	sn
26	Sn⁺	Tin cation	sn+
27	SnH₄	Stannane	snh4
28	Sb	Antimony atom	sb
29	SbH	Antimony monohydride	sbh
30	SbH₃	Stibine	sbh3
31	Cr	Chromium atom	cr
32	Te	Tellurium atom	te
33	Te⁺	Tellurium atom cation	te+
34	TeH	Telluryl radical	teh
35	H₂Te	Hydrogen Telluride	h2te
36	Mn	Manganese atom	mn
37	I	Iodine atom	iodine
38	I^-	Iodine atom anion	iodine-
39	I⁺	Iodine atom cation	iodine+
40	HI	Hydrogen iodide	hi
41	HI⁺	Hydrogen iodide cation	hi+
42	H₂I⁺	Iodonium	h2i+
43	Fe	Iron atom	fe
44	Xe	Xenon atom	xe
45	XeH⁺	Xenon, protonated	xeh+
46	Co	Cobalt atom	cobalt
47	Ni	Nickel atom	ni
48	LiK	Lithium Potassium	lik
49	NaK	Sodium Potassium	nak
50	NaK⁺	Sodium Potassium diatomic cation	nak+
51	K₂	Potassium diatomic	k2
52	Cu₂	Copper diatomic	cu2
53	ZnCH₂	Zinc methylene	znch2
54	CuCH₃	monomethyl copper	cuch3
55	ZnCH₃	Zinc monomethyl	znch3
56	TiN	Titanium mononitride	tin
57	SbN	Antimony nitride	sbn
58	KO	Potassium monoxide	ko
59	KO⁺	Potassium monoxide cation	ko+
60	CuO	Copper Monoxide	cuo
61	BeS	beryllium sulfide	bes
62	MgO	magnesium oxide	mgo
63	MgS	magnesium sulfide	mgs
64	ZnO	zinc monoxide	zno
65	TeO	Tellurium monoxide	teo
66	Te₂	Tellurium diatomic	te2
67	NaOH	sodium hydroxide	naoh
68	KOH	Potassium hydroxide	koh
69	MgOH	magnesium hydroxide	mgoh
70	CaOH	Calcium monohydroxide	caoh
71	CH₃S	thiomethoxy	ch3s
72	H₂ONH₃	Water Ammonia Dimer	h2onh3
73	KF	Potassium Fluoride	kf
74	KCl	Potassium Chloride	kcl
75	CuF	Copper monofluoride	cuf
76	CuCl	Copper monochloride	cucl
77	NaBr	Sodium Bromide	nabr
78	KBr	Potassium Bromide	kbr
79	LiI	Lithium Iodide	lii
80	NaI	Sodium Iodide	nai
81	KI	Potassium Iodide	ki
82	BeF	Beryllium monofluoride	bef
83	BeCl	beryllium monochloride	becl
84	MgF	Magnesium monofluoride	mgf
85	CaF	Calcium monofluoride	caf
86	MgCl	magnesium monochloride	mgcl
87	CaCl	calcium monochloride	cacl
88	ZnF^-	Zinc monofluoride anion	znf-
89	ZnF⁺	Zinc monofluoride cation	znf+
90	ZnCl	Zinc monochloride	zncl
91	AlI	Aluminum monoiodide	ali
92	SbF	Antimony monofluoride	sbf
93	SbCl	Antimony monochloride	sbcl
94	IO	Iodine monoxide	io
95	IF	Iodine monofluoride	if
96	ICl	Iodine monochloride	icl
97	IBr	Iodine monobromide	ibr
98	I₂	Iodine diatomic	i2
99	I₂⁺	Iodine diatomic cation	i2+
100	HOI	Hypoiodous acid	hoi
101	FHF	Hydrogen difluoride	fhf
102	H₂F₂	Hydrogen fluoride dimer	h2f2
103	CH₃I	methyl iodide	ch3i
104	SiH₃I	Silyl Iodide	sih3i
105	Zn(CH₃)₂	dimethyl zinc	dmz
106	KCN	Potassium cyanide	kcn
107	CuCN	Copper cyanide	cucn
108	HCNN	diazomethyl radical	hcnn
109	NH₂BHNH₂	diaminoborane	nh2bhnh2
110	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
111	SCTe	Carbon sulfide Telluride	scte
112	TeO₂	Tellurium Dioxide	teo2
113	CS₂H⁺	Carbon disulfide, protonated	cs2h+
114	HNNO	nitrosoazane	hnno
115	CH₃CO^-	Acetyl anion	ch3co-
116	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
117	H₂OH₂CO	water formaldehyde dimer	h2oh2co
118	CH₃OHH₂O	methanol water dimer	ch3ohh2o
119	H₂OCH₃OH	water methanol dimer	h2och3oh
120	ZnF₂	Zinc difluoride	znf2
121	ICN	Cyanogen iodide	icn
122	ZnCl₂	Zinc dichloride	zncl2
123	CaF₂	Calcium difluoride	caf2
124	INO	Nitrosyl iodide	ino
125	FOO	Dioxygen monofluoride radical	foo
126	I₃^-	triiodide	i3-
127	CH₂FI	fluoroiodomethane	ch2fi
128	CH₂ClI	chloroiodomethane	ch2cli
129	CH₂BrI	bromoiodomethane	ch2bri
130	CH₂I₂	Diiodomethane	ch2i2
131	CH₂CHF⁺	fluoroethene cation	ch2chf+
132	C₂H₃I	Vinyl iodide	c2h3i
133	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
134	C₂H₅I	Ethyl iodide	c2h5i
135	XeF₂	Xenon difluoride	xef2
136	C₄H₄	cyclobutadiene	cbd
137	B(CH₃)₃	trimethylborane	bme3
138	SiH(CH₃)₃	trimethylsilane	trimsi
139	C₃H₇N	Azetidine	azet
140	Li₂O₂	dilithium dioxide	li2o2
141	K₂O₂	dipotassium dioxide	k2o2
142	TeO₃	Tellurium trioxide	teo3
143	C₂H₂CO	cyclopropenone	c2h2co
144	HCCCHO	2-propynal	hcccho
145	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
146	H₂CS₃	thiocarbonic acid	h2cs3
147	C₃H₄O	2-Propyn-1-ol	c107197
148	C₃H₄O	Methylketene	c6004440
149	NH₂CONH₂⁺	Urea cation	urea+
150	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
151	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
152	HCOOHH₂O	Formic acid water dimer	hcoohh2o
153	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
154	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
155	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
156	Na₂F₂	Sodium Fluoride Dimer	na2f2
157	Na₂Cl₂	Disodium dichloride	na2cl2
158	AlBr₃	Aluminum Bromide	albr3
159	ClO₃	Chlorine trioxide	clo3
160	BrO₃^-	Bromate anion	bro3-
161	SbF₃	Antimony Trifluoride	sbf3
162	SbCl₃	Antimony Trichloride	sbcl3
163	AsBr₃	Arsenic tribromide	asbr3
164	NI₃	Nitrogen triiodide	ni3
165	PI₃	Phosphorus triiodide	pi3
166	IF₃	iodone trifluoride	if3
167	CHF₂I	difluoroiodomethane	chf2i
168	CHFClI	fluorochloroiodomethane	chfcli
169	CHCl₂I	dichloroiodomethane	chcl2i
170	CHI₃	Iodoform	chi3
171	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
172	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
173	CH₂CFCH₃	2-fluoropropene	2fpro
174	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
175	C₅H₇	1,3-pentadienyl radical	pdyl
176	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
177	C₂H₃N₃	1H-1,2,4-Triazole	c288880
178	C₄H₅N	2H-pyrrole	pyrrole2
179	C₄H₅N	3H-pyrrole	pyrrole3
180	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
181	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
182	CaCO₃	Calcium Carbonate	caco3
183	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
184	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
185	C₄H₄O⁺	Furan cation	furan+
186	C₄H₈O	Furan, tetrahydro-	thf
187	C₄H₁₀O⁺	1-Butanol cation	butanol1+
188	TiCl₄	Titanium tetrachloride	ticl4
189	CCl₄⁺	Carbon tetrachloride cation	ccl4+
190	CF₃I	trifluoroiodomethane	cf3i
191	CCl₃I	trichloroiodomethane	ccl3i
192	CFClBrI	fluorochlorobromoiodomethane	cfclbri
193	CF₂I₂	difluorodiiodomethane	cf2i2
194	CCl₂I₂	dichlorodiiodomethane	ccl2i2
195	CBr₃I	tribromoiododmethane	cbr3i
196	CI₄	tetraiodomethane	ci4
197	SiI₄	silicon tetraiodide	sii4
198	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
199	CHClCCHCl	1,3-dichloroallene	chclcchcl
200	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
201	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
202	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
203	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
204	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
205	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
206	C₄H₉F	1-fluorobutane	butaf1
207	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
208	XeF₄	Xenon tetrafluoride	xef4
209	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
210	C₆H₆⁺	Benzene cation	c6h6+
211	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
212	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
213	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
214	C₆H₁₂	3-methylenepentane	c760214
215	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
216	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
217	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
218	C₅H₅N	E-2,4-pentadienenitrile	bdcn
219	Li₂CO₃	Lithium Carbonate	li2co3
220	C₄H₄O₂	2(5H)-Furanone	furanone
221	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
222	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
223	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
224	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
225	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
226	C₅H₁₀O	2-Pentanone	mpk
227	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
228	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
229	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
230	C₂FCl₃	fluorotrichloroethene	c2fcl3
231	SbCl₅	Antimony pentachloride	sbcl5
232	IF₅	pentafluoroiodine	if5
233	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
234	C₇H₈	cycloheptatriene	cht
235	C₇H₈	Quadricyclane	qucy
236	C₆H₇N	2-Methylpyridine	mp
237	C₆H₅NH₂	aniline	aniline
238	N₂O₅	Dinitrogen pentoxide	n2o5
239	C₅H₅NO	2(1H)-Pyridinone	c72762006
240	C₅H₅NO	2(3H)-Pyridinone	c9000048
241	C₅H₅NO	2(5H)-Pyridinone	c9000037
242	C₅H₅NO	2-Pyridinol	c109104
243	C₅H₅NO	3(2H)-Pyridinone	c9000004
244	C₅H₅NO	3(4H)-Pyridinone	c9000026
245	C₅H₅NO	3(6H)-Pyridinone	c9000015
246	C₅H₅NO	3-Pyridinol	c109002
247	C₅H₅NO	4(1H)-Pryidinone	c9000060
248	C₅H₅NO	4(3H)-Pryidinone	c9000059
249	C₅H₅NO	4-Pyridinol	c626642
250	C₆H₆O	2,4-Cyclohexadienone	c24599573
251	C₆H₅SH	Benzenethiol	phsh
252	C₄H₈O₂S	Sulfolane	sulfolane
253	CH(C₂H₃)₃	trivinyl methane	tvm
254	C₆H₁₂O	hexanal	c6h12o
255	CF₃COCl	trifluoroacetyl chloride	cf3cocl
256	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
257	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
258	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
259	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
260	CH₃C₆H₄CH₃	meta-xylene	mxylene
261	CH₃C₆H₄CH₃	paraxylene	pxylene
262	C₄O₄^--	squarate dianion	c4o4--
263	C₄H₄N₂O₂	Uracil	uracil
264	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
265	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
266	IF₇	Iodine heptafluoride	if7
267	C₆H₄F₂	metadifluorobenzene	mdfb
268	C₆H₅NO₂	Nitrobenzene	c6h5no2
269	Fe(CO)₅	Iron pentacarbonyl	ipc
270	Fe(C₅H₅)₂	ferrocene	fecp2
271	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
272	C₁₂H₈	Acenaphthylene	acenaph
273	C₁₄H₁₀	Phenanthrene	phenanthrene
274	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

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

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

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

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

MgS

magnesium sulfide

mgs

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

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

NaBr

Sodium Bromide

nabr

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

CaF

Calcium monofluoride

caf

MgCl

magnesium monochloride

mgcl

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

ZnCl

Zinc monochloride

zncl

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

100

HOI

Hypoiodous acid

hoi

101

FHF

Hydrogen difluoride

fhf

102

H₂F₂

Hydrogen fluoride dimer

h2f2

103

CH₃I

methyl iodide

ch3i

104

SiH₃I

Silyl Iodide

sih3i

105

Zn(CH₃)₂

dimethyl zinc

dmz

106

KCN

Potassium cyanide

kcn

107

CuCN

Copper cyanide

cucn

108

HCNN

diazomethyl radical

hcnn

109

NH₂BHNH₂

diaminoborane

nh2bhnh2

110

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

111

SCTe

Carbon sulfide Telluride

scte

112

TeO₂

Tellurium Dioxide

teo2

113

CS₂H⁺

Carbon disulfide, protonated

cs2h+

114

HNNO

nitrosoazane

hnno

115

CH₃CO^-

Acetyl anion

ch3co-

116

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

117

H₂OH₂CO

water formaldehyde dimer

h2oh2co

118

CH₃OHH₂O

methanol water dimer

ch3ohh2o

119

H₂OCH₃OH

water methanol dimer

h2och3oh

120

ZnF₂

Zinc difluoride

znf2

121

ICN

Cyanogen iodide

icn

122

ZnCl₂

Zinc dichloride

zncl2

123

CaF₂

Calcium difluoride

caf2

124

INO

Nitrosyl iodide

ino

125

FOO

Dioxygen monofluoride radical

foo

126

I₃^-

triiodide

i3-

127

CH₂FI

fluoroiodomethane

ch2fi

128

CH₂ClI

chloroiodomethane

ch2cli

129

CH₂BrI

bromoiodomethane

ch2bri

130

CH₂I₂

Diiodomethane

ch2i2

131

CH₂CHF⁺

fluoroethene cation

ch2chf+

132

C₂H₃I

Vinyl iodide

c2h3i

133

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

134

C₂H₅I

Ethyl iodide

c2h5i

135

XeF₂

Xenon difluoride

xef2

136

C₄H₄

cyclobutadiene

cbd

137

B(CH₃)₃

trimethylborane

bme3

138

SiH(CH₃)₃

trimethylsilane

trimsi

139

C₃H₇N

Azetidine

azet

140

Li₂O₂

dilithium dioxide

li2o2

141

K₂O₂

dipotassium dioxide

k2o2

142

TeO₃

Tellurium trioxide

teo3

143

C₂H₂CO

cyclopropenone

c2h2co

144

HCCCHO

2-propynal

hcccho

145

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

146

H₂CS₃

thiocarbonic acid

h2cs3

147

C₃H₄O

2-Propyn-1-ol

c107197

148

C₃H₄O

Methylketene

c6004440

149

NH₂CONH₂⁺

Urea cation

urea+

150

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

151

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

152

HCOOHH₂O

Formic acid water dimer

hcoohh2o

153

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

154

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

155

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

156

Na₂F₂

Sodium Fluoride Dimer

na2f2

157

Na₂Cl₂

Disodium dichloride

na2cl2

158

AlBr₃

Aluminum Bromide

albr3

159

ClO₃

Chlorine trioxide

clo3

160

BrO₃^-

Bromate anion

bro3-

161

SbF₃

Antimony Trifluoride

sbf3

162

SbCl₃

Antimony Trichloride

sbcl3

163

AsBr₃

Arsenic tribromide

asbr3

164

NI₃

Nitrogen triiodide

ni3

165

PI₃

Phosphorus triiodide

pi3

166

IF₃

iodone trifluoride

if3

167

CHF₂I

difluoroiodomethane

chf2i

168

CHFClI

fluorochloroiodomethane

chfcli

169

CHCl₂I

dichloroiodomethane

chcl2i

170

CHI₃

Iodoform

chi3

171

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

172

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

173

CH₂CFCH₃

2-fluoropropene

2fpro

174

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

175

C₅H₇

1,3-pentadienyl radical

pdyl

176

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

177

C₂H₃N₃

1H-1,2,4-Triazole

c288880

178

C₄H₅N

2H-pyrrole

pyrrole2

179

C₄H₅N

3H-pyrrole

pyrrole3

180

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

181

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

182

CaCO₃

Calcium Carbonate

caco3

183

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

184

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

185

C₄H₄O⁺

Furan cation

furan+

186

C₄H₈O

Furan, tetrahydro-

thf

187

C₄H₁₀O⁺

1-Butanol cation

butanol1+

188

TiCl₄

Titanium tetrachloride

ticl4

189

CCl₄⁺

Carbon tetrachloride cation

ccl4+

190

CF₃I

trifluoroiodomethane

cf3i

191

CCl₃I

trichloroiodomethane

ccl3i

192

CFClBrI

fluorochlorobromoiodomethane

cfclbri

193

CF₂I₂

difluorodiiodomethane

cf2i2

194

CCl₂I₂

dichlorodiiodomethane

ccl2i2

195

CBr₃I

tribromoiododmethane

cbr3i

196

CI₄

tetraiodomethane

ci4

197

SiI₄

silicon tetraiodide

sii4

198

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

199

CHClCCHCl

1,3-dichloroallene

chclcchcl

200

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

201

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

202

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

203

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

204

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

205

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

206

C₄H₉F

1-fluorobutane

butaf1

207

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

208

XeF₄

Xenon tetrafluoride

xef4

209

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

210

C₆H₆⁺

Benzene cation

c6h6+

211

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

212

C₆H₁₂

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

dmcb12t

213

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

214

C₆H₁₂

3-methylenepentane

c760214

215

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

216

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

217

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

218

C₅H₅N

E-2,4-pentadienenitrile

bdcn

219

Li₂CO₃

Lithium Carbonate

li2co3

220

C₄H₄O₂

2(5H)-Furanone

furanone

221

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

222

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

223

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

224

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

225

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

226

C₅H₁₀O

2-Pentanone

mpk

227

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

228

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

229

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

230

C₂FCl₃

fluorotrichloroethene

c2fcl3

231

SbCl₅

Antimony pentachloride

sbcl5

232

IF₅

pentafluoroiodine

if5

233

C₄H₈Cl₂

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

c2211678

234

C₇H₈

cycloheptatriene

cht

235

C₇H₈

Quadricyclane

qucy

236

C₆H₇N

2-Methylpyridine

237

C₆H₅NH₂

aniline

238

N₂O₅

Dinitrogen pentoxide

n2o5

239

C₅H₅NO

2(1H)-Pyridinone

c72762006

240

C₅H₅NO

2(3H)-Pyridinone

c9000048

241

C₅H₅NO

2(5H)-Pyridinone

c9000037

242

C₅H₅NO

2-Pyridinol

c109104

243

C₅H₅NO

3(2H)-Pyridinone

c9000004

244

C₅H₅NO

3(4H)-Pyridinone

c9000026

245

C₅H₅NO

3(6H)-Pyridinone

c9000015

246

C₅H₅NO

3-Pyridinol

c109002

247

C₅H₅NO

4(1H)-Pryidinone

c9000060

248

C₅H₅NO

4(3H)-Pryidinone

c9000059

249

C₅H₅NO

4-Pyridinol

c626642

250

C₆H₆O

2,4-Cyclohexadienone

c24599573

251

C₆H₅SH

Benzenethiol

phsh

252

C₄H₈O₂S

Sulfolane

sulfolane

253

CH(C₂H₃)₃

trivinyl methane

tvm

254

C₆H₁₂O

hexanal

c6h12o

255

CF₃COCl

trifluoroacetyl chloride

cf3cocl

256

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

257

CF₃CHCl₂

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

cf3chcl2

258

CHCl₂CClF₂

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

chcl2cclf2

259

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

260

CH₃C₆H₄CH₃

meta-xylene

mxylene

261

CH₃C₆H₄CH₃

paraxylene

pxylene

262

C₄O₄^--

squarate dianion

c4o4--

263

C₄H₄N₂O₂

Uracil

uracil

264

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

265

CF₃CCl₃

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

cf3ccl3

266

IF₇

Iodine heptafluoride

if7

267

C₆H₄F₂

metadifluorobenzene

mdfb

268

C₆H₅NO₂

Nitrobenzene

c6h5no2

269

Fe(CO)₅

Iron pentacarbonyl

ipc

270

Fe(C₅H₅)₂

ferrocene

fecp2

271

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

272

C₁₂H₈

Acenaphthylene

acenaph

273

C₁₄H₁₀

Phenanthrene

phenanthrene

274

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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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