CCCBDB List of Species with completed calculations

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List of which calculations are completed at B1B95 /cc-pVTZ

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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	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He^-	Helium atom anion	²S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	Be	Beryllium atom	¹S	K_h
26	Be^-	Beryllium atom anion	²P	K_h
27	Be⁺	Beryllium atom cation	²S	K_h
28	Mg	Magnesium atom	¹S	K_h
29	Mg^-	Magnesium atom anion	²P	K_h
30	Mg⁺	Magnesium atom cation	²S	K_h
31	Ca	Calcium atom	¹S	K_h
32	BeH	beryllium monohydride	²Σ	C_∞v
33	BeH^-	berylium monohydride anion	¹Σ	C_∞v
34	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
35	MgH	magnesium monohydride	²Σ	C_∞v
36	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
37	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
38	CaH	Calcium monohydride	²Σ	C_∞v
39	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
40	TiH	Titanium monohydride	⁴Φ	C_∞v
41	ZnH⁺	Zinc, protonated
42	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
43	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
44	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
45	BeH₂⁺	Beryllium dihydride cation
46	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
47	B	Boron atom	²P	K_h
48	B	Boron atom	⁴P	K_h
49	B^-	Boron atom anion	³P	K_h
50	B⁺	Boron atom cation	¹S	K_h
51	Al	Aluminum atom	²P	K_h
52	Al^-	Aluminum atom anion	³P	K_h
53	Al⁺	Aluminum atom cation	¹S	K_h
54	Sc	Scandium atom	²D	K_h
55	Sc⁺	Scandium cation	³D	K_h
56	Ga	Gallium atom	²P
57	Ga^-	Gallium atom anion	³P	O_h
58	Ga⁺	Gallium atom cation	¹S
59	BH	Boron monohydride	¹Σ	C_∞v
60	BH	Boron monohydride	³Π	C_∞v
61	BH^-	boron monohydride anion	²Π	C_∞v
62	BH^-	boron monohydride anion	⁴Σ	C_∞v
63	BH⁺	boron monohydride cation	²Σ	C_∞v
64	AlH	aluminum monohydride	¹Σ	C_∞v
65	AlH^-	aluminum monohydride anion	²Π	C_∞v
66	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
67	ScH	Scandium monohydride	¹Σ	C_∞v
68	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
69	GaH	Gallium monohydride	¹Σ	C_∞v
70	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
71	BH₂	boron dihydride	²A₁	C_2v
72	BH₂^-	boron dihydride anion	³B₁	C_2v
73	BH₂^-	boron dihydride anion	¹A₁	C_2v
74	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
75	AlH₂	aluminum dihydride	²A₁	C_2v
76	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
77	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
78	BH₃	boron trihydride	¹A₁^'	D_3h
79	BH₃^-	boron trihydride anion	²A₂^"	D_3h
80	BH₃⁺	boron trihydride cation	²E^'	D_3h
81	BH₃⁺	boron trihydride cation	²B₂	C_2v
82	BH₃⁺	boron trihydride cation		C_2v
83	AlH₃	aluminum trihydride	¹A₁^'	D_3h
84	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
85	AlH₃^-	aluminum trihydride anion		C_3v
86	AlH₃⁺	aluminum trihydride cation	²E	D_3h
87	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
88	ScH₃	Scandium trihydride	¹A₁^'	D_3h
89	ScH₃	Scandium trihydride	¹A₁	C_3v
90	GaH₃	Gallium trihydride	¹A₁^'	D_3h
91	BH₄	borohydride	²B₂	C_2v
92	BH₄^-	borohydride anion	¹A₁	T_d
93	C	Carbon atom	³P₀	K_h
94	C	Carbon atom	³P₁	K_h
95	C^-	Carbon atom anion	⁴S	K_h
96	C^-	Carbon atom anion	²D	K_h
97	C⁺	Carbon atom cation	²P	K_h
98	Si	Silicon atom	³P	K_h
99	Si	Silicon atom	¹S	K_h
100	Si^-	Silicon atom anion	⁴S	K_h
101	Si⁺	Silicon atom cation	²P	K_h
102	Ge	Germanium atom	³P	K_h
103	Ge^-	Germanium anion	⁴S	K_h
104	Ge⁺	Germanium cation	²P	K_h
105	CH	Methylidyne	²Π_1/2	C_∞v
106	CH	Methylidyne	⁴Σ^-	C_∞v
107	CH^-	methylidyne anion	³Σ	C_∞v
108	CH⁺	Methylidyne cation	¹Σ	C_∞v
109	SiH	Silylidyne	²Π	C_∞v
110	SiH^-	silicon monohydride anion	³Σ	C_∞v
111	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
112	GeH	germylidene	²Π	C_∞v
113	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
114	CH₂	Methylene	³B₁	C_2v
115	CH₂	Methylene	³Σ_G	D_∞h
116	CH₂	Methylene	¹A₁	C_2v
117	CH₂^-	methylene anion	²B₁	C_2v
118	CH₂⁺	methylene cation	²A₁	C_2v
119	CH₂⁺	methylene cation	²Π	D_∞h
120	SiH₂	silicon dihydride	¹A₁	C_2v
121	SiH₂	silicon dihydride	³B₁	C_2v
122	SiH₂^-	silicon dihydride anion	²B₁	C_2v
123	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
124	GeH₂	germylene	¹A₁	C_2v
125	GeH₂^-	germylene anion	²B₁	C_2v
126	CH₃	Methyl radical	²A₁	D_3h
127	CH₃^-	methyl anion	¹A₁	C_3v
128	CH₃⁺	methyl cation	¹A₁^'	D_3h
129	SiH₃	Silyl radical	²A₁	C_3v
130	SiH₃^-	Silyl anion	¹A₁	C_3v
131	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
132	GeH₃	Germyl radical	²A₁	C_3v
133	GeH₃⁺	germyl cation	¹A₁^'	D_3h
134	CD₄	methane-d4	¹A₁	T_d
135	CH₂D₂	methane-d2	¹A₁	C_2v
136	CH₃D	methane-d	¹A₁	C_3v
137	CH₄	Methane	¹A₁	T_d
138	CH₄^-	Methane anion	²A₁	T_d
139	CH₄^-	Methane anion	²A₁	C_3v
140	CH₄⁺	Methane cation	²B₁	C_2v
141	CH₄⁺	Methane cation	²T₂	T_d
142	CH₄⁺	Methane cation	²B₂	D_2d
143	CHD₃	methane-d3	¹A₁	C_3v
144	SiH₂D₂	silane-d2
145	SiH₄	Silane	¹A₁	T_d
146	GeH₄	Germane	¹A₁	T_d
147	SiH₅⁺	Silane, protonated
148	N	Nitrogen atom	⁴S	K_h
149	N^-	Nitrogen atom anion	³S	K_h
150	N⁺	Nitrogen atom cation	³P	K_h
151	P	Phosphorus atom	⁴S	K_h
152	P^-	Phosphorus atom anion	³P	K_h
153	P⁺	Phosphorus atom cation	³P	K_h
154	V	Vanadium atom	⁴F	K_h
155	V⁺	Vanadium atom cation	⁵D	K_h
156	As	Arsenic atomic	⁴S	K_h
157	As^-	Arsenic anion	³P	K_h
158	As⁺	Arsenic cation	³P	K_h
159	NH	Imidogen	³Σ^-	C_∞v
160	NH	Imidogen	¹Σ⁺	C_∞v
161	NH^-	Imidogen anion	²Π	C_∞v
162	NH⁺	imidogen cation	²Π	C_∞v
163	PH	phosphorus monohydride	³Σ^-	C_∞v
164	PH	phosphorus monohydride	¹Δ	C_∞v
165	PH^-	phosphorus monohydride anion	²Π	C_∞v
166	PH⁺	phosphorus monohydride cation	²Π	C_∞v
167	AsH	Arsenic monohydride	³Σ	C_∞v
168	AsH	Arsenic monohydride	¹Σ	C_∞v
169	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
170	ND₂	Amidogen-d2	²B₁	C_2v
171	NH₂	Amino radical	²B₁	C_2v
172	NH₂^-	amino anion	¹A₁	C_2v
173	NH₂⁺	Amino cation	³B₁	C_2v
174	NH₂⁺	Amino cation	¹A₁	C_2v
175	PH₂	Phosphino radical	²B₁	C_2v
176	PH₂^-	Phosphino anion	¹A₁	C_2v
177	PH₂⁺	Phosphino cation	¹A₁	C_2v
178	AsH₂	Arsenic dihydride	²A₁	C_2v
179	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
180	ND₃	Ammonia-d3	¹A₁	C_3v
181	NH₃	Ammonia	¹A₁	C_3v
182	NH₃^-	Ammonia anion	²A₁	C_3v
183	NH₃⁺	ammonia cation	²A₂^"	D_3h
184	PH₃	Phosphine	¹A₁	C_3v
185	PH₃⁺	Phosphine cation	²A₁	C_3v
186	AsH₃	Arsine	¹A₁	C_3v
187	AsH₃⁺	Arsine cation	²A₁	C_3v
188	AsH₄⁺	Arsonium
189	NH₄	Ammonium radical
190	NH₄⁺	ammonium cation	¹A₁	T_d
191	PH₄	Phosphoranyl radical
192	PH₄⁺	phosphonium cation
193	O	Oxygen atom	³S	K_h
194	O^-	Oxygen atom anion	²P	K_h
195	O⁺	Oxygen atom cation	⁴S	K_h
196	S	Sulfur atom	³P	K_h
197	S	Sulfur atom
198	S^-	Sulfur atom anion	²P	K_h
199	S⁺	Sulfur atom cation	⁴S	K_h
200	Se	Selenium atom	³P	K_h
201	Se^-	Selenium atom anion	²P	K_h
202	Se⁺	Selenium atom cation	⁴S	K_h
203	DO	Hydroxyl-d	²Π	C_∞v
204	OH	Hydroxyl radical	²Π	C_∞v
205	OH^-	hydroxide anion	¹Σ	C_∞v
206	OH⁺	hydoxyl cation	³Σ	C_∞v
207	OH⁺	hydoxyl cation	¹Σ	C_∞v
208	DS	Mercapto-d	²Π	C_∞v
209	HS	Mercapto radical	²Π	C_∞v
210	HS^-	mercapto anion	¹Σ	C_∞v
211	HS⁺	sulfur monohydride cation	³Σ	C_∞v
212	CrH	Chromium hydride	⁶Σ	C_∞v
213	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
214	HSe	Selenium monohydride	²Π	C_∞v
215	HSe^-	selenium monohydride anion	¹Σ	C_∞v
216	HSe⁺	selenium monohydride cation	³Σ	C_∞v
217	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
218	D₂O	Deuterium oxide	¹A₁	C_2v
219	H₂O	Water	¹A₁	C_2v
220	H₂O^-	water anion	²A₁	C_2v
221	H₂O^-	water anion	²A^'	C_s
222	H₂O⁺	water cation	²B₁	C_2v
223	HDO	Water-d1	¹A₁	C_2v
224	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
225	H₂S	Hydrogen sulfide	¹A₁	C_2v
226	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
227	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
228	H₂Se	Hydrogen selenide	¹A₁	C_2v
229	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
230	H₃O⁺	hydronium cation	¹A₁	C_3v
231	H₃S⁺	Sulfonium cation	¹A₁	C_3v
232	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
233	F	Fluorine atom	²P	K_h
234	F^-	Fluorine atom anion	¹S	K_h
235	F⁺	Fluorine atom cation	³S	K_h
236	F⁺	Fluorine atom cation	¹D	K_h
237	Cl	Chlorine atom	²P	K_h
238	Cl^-	Chlorine atom anion	¹S	K_h
239	Cl⁺	Chlorine atom cation	³P	K_h
240	Cl⁺	Chlorine atom cation	¹D	K_h
241	Br	Bromine atom	²P	K_h
242	Br^-	Bromine atom anion	¹S	K_h
243	Br⁺	Bromine atom cation	³P	K_h
244	DF	Hydrofluoric acid-d	¹Σ	C_∞v
245	HF	Hydrogen fluoride	¹Σ	C_∞v
246	HF^-	hydrogen fluoride anion	²Σ	C_∞v
247	HF⁺	hydrogen fluoride cation	²Π	C_∞v
248	DCl	Hydrochloric acid-d	¹Σ	C_∞v
249	HCl	Hydrogen chloride	¹Σ	C_∞v
250	HCl^-	hydrogen chloride anion	²Σ	C_∞v
251	HCl⁺	hydrogen chloride cation	²Π	C_∞v
252	HBr	hydrogen bromide	¹Σ	C_∞v
253	HBr^-	hydrogen bromide anion	²Σ	C_∞v
254	HBr⁺	hydrogen bromide cation	²Π	C_∞v
255	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
256	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
257	Ne	Neon atom	¹S	K_h
258	Ne	Neon atom
259	Ne^-	Neon atom anion	²S	K_h
260	Ne⁺	Neon atom cation	²P	K_h
261	Ar	Argon atom	¹S	K_h
262	Ar^-	Argon atom anion	²S	K_h
263	Ar⁺	Argon atom cation	²P	K_h
264	Kr	Krypton atom	¹S	K_h
265	Kr⁺	Krypton cation	²P	K_h
266	HeLi⁺	Helium Lithium cation
267	NeH	neon hydrogen	²Σ	C_∞v
268	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
269	ArH⁺	Argon hydride cation	¹Σ	C_∞v
270	KrH⁺	Protonated Krypton	¹Σ	C_∞v
271	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
272	Li₂	Lithium diatomic	¹Σ_g	D_∞v
273	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
274	NaLi	lithium sodium	¹Σ	C_∞v
275	NaLi^-	lithium sodium anion	²Σ	C_∞v
276	Na₂	Sodium diatomic	¹Σ_g	D_∞h
277	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
278	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
279	LiBe	Lithium Beryllium	²Σ	C_∞v
280	LiMg	Lithium magnesium	²Σ	C_∞v
281	NaBe	Sodium Beryllium	²Σ	C_∞v
282	NaMg	Sodium Magnesium	²Σ	C_∞v
283	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
284	Be₂	Beryllium diatomic	³Π_g	D_∞h
285	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
286	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
287	BeMg	Beryllium Magnesium	¹Σ	C_∞v
288	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
289	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
290	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
291	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
292	LiB	Lithium boride	³Π	C_∞v
293	LiAl	Lithium Aluminum
294	NaAl	Sodium aluminum	¹Σ	C_∞v
295	BeB	Beryllium monoboride	²Π	C_∞v
296	B₂	Boron diatomic	³Σ_g	D_∞h
297	B₂	Boron diatomic	¹Σ_g	D_∞h
298	B₂	Boron diatomic	⁵Σ_u	D_∞h
299	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
300	B₂⁺	Boron diatomic cation	²Π	D_∞h
301	BAl	Boron Aluminum	³Σ	C_∞v
302	Al₂	Aluminum diatomic	³Σ_g	D_∞h
303	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
304	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
305	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
306	BGa	Boron Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	³Σ	C_∞v
308	AlGa	Aluminum Gallium	¹Σ	C_∞v
309	Ga₂	Gallium diatomic	³P_iu
310	HBBH	Diborane(2)	³Σ_G	D_∞h
311	LiBH₄	Lithium borohydride	¹A₁	C_3v
312	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
313	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
314	B₂H₆	Diborane	¹A_g	D_2h
315	B₂H₆⁺	Diborane cation
316	Al₂H₆	dialane	¹A_G	D_2h
317	Ga₂H₆	digallane	¹A_G	D_2h
318	BeC	Beryllium Carbide	³Σ^-	C_∞v
319	BeC	Beryllium Carbide
320	CaC	Calcium monocarbide
321	BC	boron monocarbide	⁴Σ^-	C_∞v
322	BC	boron monocarbide	²Π	C_∞v
323	BC^-	boron monocarbide anion	³Π_u	C_∞v
324	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
325	BC⁺	boron monocarbide cation	³Σ	C_∞v
326	BC⁺	boron monocarbide cation	¹Σ	C_∞v
327	AlC	Aluminum carbide	⁴Σ	C_∞v
328	BSi	Boron silicide	⁴Σ	C_∞v
329	BSi	Boron silicide	²Σ	C_∞v
330	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
331	C₂	Carbon diatomic	³Π_u	D_∞h
332	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
333	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
334	C₂⁺	carbon diatomic cation	²Π	D_∞h
335	SiC	silicon monocarbide	³Σ	C_∞v
336	SiC	silicon monocarbide	¹Σ	C_∞v
337	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
338	SiC⁺	silicon monocarbide cation	²Π	C_∞v
339	Si₂	Silicon diatomic	³Σ_g	D_∞h
340	Si₂	Silicon diatomic	¹Σ_g	D_∞h
341	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
342	Si₂⁺	silcon diatomic cation	²Π	D_∞h
343	GeC	Germanium monocarbide	¹Σ	C_∞v
344	GeC	Germanium monocarbide
345	SiGe	Silicon Germanium
346	Ge₂	Germanium diatomic	³Σ_g	D_∞h
347	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
348	C₂H	Ethynyl radical	²Σ	C_∞v
349	C₂H^-	Ethynyl anion	¹Σ	C_∞v
350	C₂H⁺	Ethynyl cation	³Π	C_∞v
351	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
352	C₂H₂	Acetylene	¹Σ_g	D_∞h
353	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
354	C₂H₂⁺	acetylene cation
355	CCH₂	vinylidene	¹A₁	C_2v
356	CCH₂	vinylidene	³B₂	C_2v
357	H₂CC^-	vinylidene anion
358	HCCH^-	acetylene anion
359	HCCH^-	acetylene anion
360	Si₂H₂	disilyne
361	Si₂H₂	disilyne
362	Si₂H₂	disilyne
363	Si₂H₂	disilyne
364	CH₃Li	methyl lithium	¹A₁	C_3v
365	CH₂BH	methyleneborane	¹A₁	C_2v
366	C₂H₃	vinyl	²A^'	C_s
367	C₂H₃^-	vinyl anion	¹A^'	C_s
368	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
369	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
370	C₂H₄	Ethylene	¹A_g	D_2h
371	C₂H₄^-	Ethylene anion	²B_2g	D_2h
372	C₂H₄^-	Ethylene anion	²A_g	C_2h
373	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
374	C₂H₄⁺	Ethylene cation	²B₃	D₂
375	CH₃CH	methylmethylene	³A^"	C_s
376	CH₂SiH₂	silaethylene	¹A₁	C_2v
377	Si₂H₄	Disilene
378	Si₂H₄	Disilene
379	Si₂H₄	Disilene
380	CH₃BH₂	methylborane	¹A^'	C_s
381	C₂H₅	Ethyl radical	²A^'	C_s
382	C₂H₅^-	Ethyl anion	¹A^'	C_s
383	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
384	C₂H₆	Ethane	¹A_1g	D_3d
385	C₂H₆	Ethane	¹A₁^'	D_3h
386	C₂H₆⁺	ethane cation	²B_g	C_2h
387	C₂H₆⁺	ethane cation	²A_g	C_i
388	CH₃SiH₃	methyl silane	¹A₁	C₃
389	Si₂H₆	disilane	¹E_u	D_3d
390	GeH₃CH₃	methyl germane	¹A₁	C_3v
391	C₂H₇⁺	Ethane, protonated	¹A	C₂
392	LiN	Lithium Nitride	³Σ	C_∞v
393	LiN	Lithium Nitride	¹Σ	C_∞v
394	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
395	LiP	Lithium monophosphide
396	LiP	Lithium monophosphide
397	BeN	Beryllium mononitride	⁴Σ	C_∞v
398	BeN	Beryllium mononitride	²Π	C_∞v
399	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
400	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
401	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
402	MgN	Magnesium Nitride
403	MgN	Magnesium Nitride
404	BN^-	boron nitride anion	²Σ	C_∞v
405	AlN^-	aluminum mononitride anion	²Σ	C_∞v
406	AlN⁺	aluminum mononitride cation	²Π	C_∞v
407	BP	Boron monophosphide	³Π	C_∞v
408	BP	Boron monophosphide	¹Σ	C_∞v
409	AlP	Aluminum monophosphide	³Σ	C_∞v
410	AlP	Aluminum monophosphide	³Π	C_∞v
411	AlP	Aluminum monophosphide	¹Σ	C_∞v
412	GaN	Gallium mononitride	³Π	C_∞v
413	GaN	Gallium mononitride	¹Σ	C_∞v
414	GaP	Gallium monophosphide	³Σ	C_∞v
415	GaP	Gallium monophosphide	¹Σ	C_∞v
416	GaAs	Gallium arsenide	³Π
417	GaAs	Gallium arsenide	¹Σ
418	BN	boron nitride	³Π	C_∞v
419	BN	boron nitride	¹Σ	C_∞v
420	BN⁺	boron nitride cation	²Π	C_∞v
421	AlN	Aluminum nitride	³Π_i	C_∞v
422	AlN	Aluminum nitride	¹Σ	C_∞v
423	CN	Cyano radical	²Σ	C_∞v
424	CN^-	cyanide anion	¹Σ	C_∞v
425	CN⁺	Cyano cation	¹Σ	C_∞v
426	CP	Carbon monophosphide	²Σ	C_∞v
427	CP^-	carbon monophosphide anion	¹Σ	C_∞v
428	CP⁺	carbon monophosphide cation	³Σ	C_∞v
429	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
430	SiN	Silicon nitride	²Σ	C_∞v
431	SiN^-	silicon mononitride anion	¹Σ	C_∞v
432	SiN⁺	silicon mononitride cation	³Π	C_∞v
433	SiP	Silicon monophosphide	²Π	C_∞v
434	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
435	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
436	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
437	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
438	N₂	Nitrogen diatomic
439	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
440	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
441	PN	Phosphorus mononitride	¹Σ	C_∞v
442	PN^-	phosphorus nitride anion	²Π	C_∞v
443	PN⁺	phosphorus nitride cation	²Π	C_∞v
444	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
445	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
446	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
447	AsN	Arsenic mononitride	¹Σ	C_∞v
448	AsP	Arsenic monophosphide	¹Σ	C_∞v
449	As₂	Arsenic diatomic	¹Σ_g	D_∞h
450	HNB	hydrogen nitrogen boron	²Σ	C_∞v
451	HNC	hydrogen isocyanide	¹Σ	C_∞v
452	HCN	Hydrogen cyanide	¹Σ	C_∞v
453	HCN^-	Hydrogen cyanide anion	²A^'	C_s
454	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
455	HNC⁺	hydrogen isocyanide cation
456	HCP	Phosphaethyne	¹Σ	C_∞v
457	HCP⁺	Phosphaethyne cation
458	NNH	Dinitrogen monohydride	²A^'	C_s
459	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
460	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
461	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
462	LiNH₂	lithium amide
463	HBNH	Boranimine	¹Σ	C_∞v
464	CNH₂	Aminomethylidyne radical	²B₂	C_2v
465	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
466	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
467	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
468	HCNH	methyleneazane	²A^'	CS cis
469	HCNH	methyleneazane	²A^'	CS trans
470	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
471	H₂NN	Isodiazene
472	N₂H₂	(E)-diazene	¹A_g	C_2h
473	N₂H₂	(Z)-Diazene	¹A₁	C_2v
474	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
475	CH₂NH	Methanimine	¹A^'	C_s
476	CH₂NH⁺	Methanimine cation
477	CHNH₂	aminomethylene
478	CHNH₂⁺	Aminocarbene cation
479	CH₂PH	Phosphaethene	¹A^'	C_s
480	BH₂NH₂	Boranamine
481	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
482	N₂H₄	Hydrazine	¹A	C₂
483	N₂H₄⁺	hydrazine cation	²A_G	C_2h
484	P₂H₄	Diphosphine	¹A	C₂
485	CH₃NH₂	methyl amine	¹A^'	C_s
486	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
487	CH₃PH₂	Methyl phosphine	¹A^'	C_s
488	SiH₃NH₂	Silane, amino
489	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
490	BH₃PH₃	borane phosphine
491	BH₃NH₃	borane ammonia	¹A₁	C_3v
492	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
493	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
494	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
495	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
496	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
497	N₂H₇⁺	ammonia ammonium dimer
498	LiO	lithium oxide	²Σ	C_∞v
499	LiO^-	lithium oxide anion	¹Σ	C_∞v
500	LiO^-	lithium oxide anion	³Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

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

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

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

100

Si^-

Silicon atom anion

⁴S

K_h

101

Si⁺

Silicon atom cation

²P

K_h

102

Germanium atom

³P

K_h

103

Ge^-

Germanium anion

⁴S

K_h

104

Ge⁺

Germanium cation

²P

K_h

105

Methylidyne

²Π_1/2

C_∞v

106

Methylidyne

⁴Σ^-

C_∞v

107

CH^-

methylidyne anion

³Σ

C_∞v

108

CH⁺

Methylidyne cation

¹Σ

C_∞v

109

SiH

Silylidyne

²Π

C_∞v

110

SiH^-

silicon monohydride anion

³Σ

C_∞v

111

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

112

GeH

germylidene

²Π

C_∞v

113

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

114

CH₂

Methylene

³B₁

C_2v

115

CH₂

Methylene

³Σ_G

D_∞h

116

CH₂

Methylene

¹A₁

C_2v

117

CH₂^-

methylene anion

²B₁

C_2v

118

CH₂⁺

methylene cation

²A₁

C_2v

119

CH₂⁺

methylene cation

²Π

D_∞h

120

SiH₂

silicon dihydride

¹A₁

C_2v

121

SiH₂

silicon dihydride

³B₁

C_2v

122

SiH₂^-

silicon dihydride anion

²B₁

C_2v

123

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

124

GeH₂

germylene

¹A₁

C_2v

125

GeH₂^-

germylene anion

²B₁

C_2v

126

CH₃

Methyl radical

²A₁

D_3h

127

CH₃^-

methyl anion

¹A₁

C_3v

128

CH₃⁺

methyl cation

¹A₁^'

D_3h

129

SiH₃

Silyl radical

²A₁

C_3v

130

SiH₃^-

Silyl anion

¹A₁

C_3v

131

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

132

GeH₃

Germyl radical

²A₁

C_3v

133

GeH₃⁺

germyl cation

¹A₁^'

D_3h

134

CD₄

methane-d4

¹A₁

T_d

135

CH₂D₂

methane-d2

¹A₁

C_2v

136

CH₃D

methane-d

¹A₁

C_3v

137

CH₄

Methane

¹A₁

T_d

138

CH₄^-

Methane anion

²A₁

T_d

139

CH₄^-

Methane anion

²A₁

C_3v

140

CH₄⁺

Methane cation

²B₁

C_2v

141

CH₄⁺

Methane cation

²T₂

T_d

142

CH₄⁺

Methane cation

²B₂

D_2d

143

CHD₃

methane-d3

¹A₁

C_3v

144

SiH₂D₂

silane-d2

145

SiH₄

Silane

¹A₁

T_d

146

GeH₄

Germane

¹A₁

T_d

147

SiH₅⁺

Silane, protonated

148

Nitrogen atom

⁴S

K_h

149

N^-

Nitrogen atom anion

³S

K_h

150

N⁺

Nitrogen atom cation

³P

K_h

151

Phosphorus atom

⁴S

K_h

152

P^-

Phosphorus atom anion

³P

K_h

153

P⁺

Phosphorus atom cation

³P

K_h

154

Vanadium atom

⁴F

K_h

155

V⁺

Vanadium atom cation

⁵D

K_h

156

Arsenic atomic

⁴S

K_h

157

As^-

Arsenic anion

³P

K_h

158

As⁺

Arsenic cation

³P

K_h

159

Imidogen

³Σ^-

C_∞v

160

Imidogen

¹Σ⁺

C_∞v

161

NH^-

Imidogen anion

²Π

C_∞v

162

NH⁺

imidogen cation

²Π

C_∞v

163

phosphorus monohydride

³Σ^-

C_∞v

164

phosphorus monohydride

¹Δ

C_∞v

165

PH^-

phosphorus monohydride anion

²Π

C_∞v

166

PH⁺

phosphorus monohydride cation

²Π

C_∞v

167

AsH

Arsenic monohydride

³Σ

C_∞v

168

AsH

Arsenic monohydride

¹Σ

C_∞v

169

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

170

ND₂

Amidogen-d2

²B₁

C_2v

171

NH₂

Amino radical

²B₁

C_2v

172

NH₂^-

amino anion

¹A₁

C_2v

173

NH₂⁺

Amino cation

³B₁

C_2v

174

NH₂⁺

Amino cation

¹A₁

C_2v

175

PH₂

Phosphino radical

²B₁

C_2v

176

PH₂^-

Phosphino anion

¹A₁

C_2v

177

PH₂⁺

Phosphino cation

¹A₁

C_2v

178

AsH₂

Arsenic dihydride

²A₁

C_2v

179

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

180

ND₃

Ammonia-d3

¹A₁

C_3v

181

NH₃

Ammonia

¹A₁

C_3v

182

NH₃^-

Ammonia anion

²A₁

C_3v

183

NH₃⁺

ammonia cation

²A₂^"

D_3h

184

PH₃

Phosphine

¹A₁

C_3v

185

PH₃⁺

Phosphine cation

²A₁

C_3v

186

AsH₃

Arsine

¹A₁

C_3v

187

AsH₃⁺

Arsine cation

²A₁

C_3v

188

AsH₄⁺

Arsonium

189

NH₄

Ammonium radical

190

NH₄⁺

ammonium cation

¹A₁

T_d

191

PH₄

Phosphoranyl radical

192

PH₄⁺

phosphonium cation

193

Oxygen atom

³S

K_h

194

O^-

Oxygen atom anion

²P

K_h

195

O⁺

Oxygen atom cation

⁴S

K_h

196

Sulfur atom

³P

K_h

197

Sulfur atom

198

S^-

Sulfur atom anion

²P

K_h

199

S⁺

Sulfur atom cation

⁴S

K_h

200

Selenium atom

³P

K_h

201

Se^-

Selenium atom anion

²P

K_h

202

Se⁺

Selenium atom cation

⁴S

K_h

203

Hydroxyl-d

²Π

C_∞v

204

Hydroxyl radical

²Π

C_∞v

205

OH^-

hydroxide anion

¹Σ

C_∞v

206

OH⁺

hydoxyl cation

³Σ

C_∞v

207

OH⁺

hydoxyl cation

¹Σ

C_∞v

208

Mercapto-d

²Π

C_∞v

209

Mercapto radical

²Π

C_∞v

210

HS^-

mercapto anion

¹Σ

C_∞v

211

HS⁺

sulfur monohydride cation

³Σ

C_∞v

212

CrH

Chromium hydride

⁶Σ

C_∞v

213

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

214

HSe

Selenium monohydride

²Π

C_∞v

215

HSe^-

selenium monohydride anion

¹Σ

C_∞v

216

HSe⁺

selenium monohydride cation

³Σ

C_∞v

217

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

218

D₂O

Deuterium oxide

¹A₁

C_2v

219

H₂O

Water

¹A₁

C_2v

220

H₂O^-

water anion

²A₁

C_2v

221

H₂O^-

water anion

²A^'

C_s

222

H₂O⁺

water cation

²B₁

C_2v

223

HDO

Water-d1

¹A₁

C_2v

224

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

225

H₂S

Hydrogen sulfide

¹A₁

C_2v

226

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

227

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

228

H₂Se

Hydrogen selenide

¹A₁

C_2v

229

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

230

H₃O⁺

hydronium cation

¹A₁

C_3v

231

H₃S⁺

Sulfonium cation

¹A₁

C_3v

232

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

233

Fluorine atom

²P

K_h

234

F^-

Fluorine atom anion

¹S

K_h

235

F⁺

Fluorine atom cation

³S

K_h

236

F⁺

Fluorine atom cation

¹D

K_h

237

Chlorine atom

²P

K_h

238

Cl^-

Chlorine atom anion

¹S

K_h

239

Cl⁺

Chlorine atom cation

³P

K_h

240

Cl⁺

Chlorine atom cation

¹D

K_h

241

Bromine atom

²P

K_h

242

Br^-

Bromine atom anion

¹S

K_h

243

Br⁺

Bromine atom cation

³P

K_h

244

Hydrofluoric acid-d

¹Σ

C_∞v

245

Hydrogen fluoride

¹Σ

C_∞v

246

HF^-

hydrogen fluoride anion

²Σ

C_∞v

247

HF⁺

hydrogen fluoride cation

²Π

C_∞v

248

DCl

Hydrochloric acid-d

¹Σ

C_∞v

249

HCl

Hydrogen chloride

¹Σ

C_∞v

250

HCl^-

hydrogen chloride anion

²Σ

C_∞v

251

HCl⁺

hydrogen chloride cation

²Π

C_∞v

252

HBr

hydrogen bromide

¹Σ

C_∞v

253

HBr^-

hydrogen bromide anion

²Σ

C_∞v

254

HBr⁺

hydrogen bromide cation

²Π

C_∞v

255

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

256

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

257

Neon atom

¹S

K_h

258

Neon atom

259

Ne^-

Neon atom anion

²S

K_h

260

Ne⁺

Neon atom cation

²P

K_h

261

Argon atom

¹S

K_h

262

Ar^-

Argon atom anion

²S

K_h

263

Ar⁺

Argon atom cation

²P

K_h

264

Krypton atom

¹S

K_h

265

Kr⁺

Krypton cation

²P

K_h

266

HeLi⁺

Helium Lithium cation

267

NeH

neon hydrogen

²Σ

C_∞v

268

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

269

ArH⁺

Argon hydride cation

¹Σ

C_∞v

270

KrH⁺

Protonated Krypton

¹Σ

C_∞v

271

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

272

Li₂

Lithium diatomic

¹Σ_g

D_∞v

273

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

274

NaLi

lithium sodium

¹Σ

C_∞v

275

NaLi^-

lithium sodium anion

²Σ

C_∞v

276

Na₂

Sodium diatomic

¹Σ_g

D_∞h

277

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

278

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

279

LiBe

Lithium Beryllium

²Σ

C_∞v

280

LiMg

Lithium magnesium

²Σ

C_∞v

281

NaBe

Sodium Beryllium

²Σ

C_∞v

282

NaMg

Sodium Magnesium

²Σ

C_∞v

283

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

284

Be₂

Beryllium diatomic

³Π_g

D_∞h

285

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

286

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

287

BeMg

Beryllium Magnesium

¹Σ

C_∞v

288

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

289

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

290

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

291

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

292

LiB

Lithium boride

³Π

C_∞v

293

LiAl

Lithium Aluminum

294

NaAl

Sodium aluminum

¹Σ

C_∞v

295

BeB

Beryllium monoboride

²Π

C_∞v

296

B₂

Boron diatomic

³Σ_g

D_∞h

297

B₂

Boron diatomic

¹Σ_g

D_∞h

298

B₂

Boron diatomic

⁵Σ_u

D_∞h

299

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

300

B₂⁺

Boron diatomic cation

²Π

D_∞h

301

BAl

Boron Aluminum

³Σ

C_∞v

302

Al₂

Aluminum diatomic

³Σ_g

D_∞h

303

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

304

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

305

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

306

BGa

Boron Gallium

³Σ

C_∞v

307

AlGa

Aluminum Gallium

³Σ

C_∞v

308

AlGa

Aluminum Gallium

¹Σ

C_∞v

309

Ga₂

Gallium diatomic

³P_iu

310

HBBH

Diborane(2)

³Σ_G

D_∞h

311

LiBH₄

Lithium borohydride

¹A₁

C_3v

312

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

313

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

314

B₂H₆

Diborane

¹A_g

D_2h

315

B₂H₆⁺

Diborane cation

316

Al₂H₆

dialane

¹A_G

D_2h

317

Ga₂H₆

digallane

¹A_G

D_2h

318

BeC

Beryllium Carbide

³Σ^-

C_∞v

319

BeC

Beryllium Carbide

320

CaC

Calcium monocarbide

321

boron monocarbide

⁴Σ^-

C_∞v

322

boron monocarbide

²Π

C_∞v

323

BC^-

boron monocarbide anion

³Π_u

C_∞v

324

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

325

BC⁺

boron monocarbide cation

³Σ

C_∞v

326

BC⁺

boron monocarbide cation

¹Σ

C_∞v

327

AlC

Aluminum carbide

⁴Σ

C_∞v

328

BSi

Boron silicide

⁴Σ

C_∞v

329

BSi

Boron silicide

²Σ

C_∞v

330

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

331

C₂

Carbon diatomic

³Π_u

D_∞h

332

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

333

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

334

C₂⁺

carbon diatomic cation

²Π

D_∞h

335

SiC

silicon monocarbide

³Σ

C_∞v

336

SiC

silicon monocarbide

¹Σ

C_∞v

337

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

338

SiC⁺

silicon monocarbide cation

²Π

C_∞v

339

Si₂

Silicon diatomic

³Σ_g

D_∞h

340

Si₂

Silicon diatomic

¹Σ_g

D_∞h

341

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

342

Si₂⁺

silcon diatomic cation

²Π

D_∞h

343

GeC

Germanium monocarbide

¹Σ

C_∞v

344

GeC

Germanium monocarbide

345

SiGe

Silicon Germanium

346

Ge₂

Germanium diatomic

³Σ_g

D_∞h

347

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

348

C₂H

Ethynyl radical

²Σ

C_∞v

349

C₂H^-

Ethynyl anion

¹Σ

C_∞v

350

C₂H⁺

Ethynyl cation

³Π

C_∞v

351

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

352

C₂H₂

Acetylene

¹Σ_g

D_∞h

353

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

354

C₂H₂⁺

acetylene cation

355

CCH₂

vinylidene

¹A₁

C_2v

356

CCH₂

vinylidene

³B₂

C_2v

357

H₂CC^-

vinylidene anion

358

HCCH^-

acetylene anion

359

HCCH^-

acetylene anion

360

Si₂H₂

disilyne

361

Si₂H₂

disilyne

362

Si₂H₂

disilyne

363

Si₂H₂

disilyne

364

CH₃Li

methyl lithium

¹A₁

C_3v

365

CH₂BH

methyleneborane

¹A₁

C_2v

366

C₂H₃

vinyl

²A^'

C_s

367

C₂H₃^-

vinyl anion

¹A^'

C_s

368

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

369

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

370

C₂H₄

Ethylene

¹A_g

D_2h

371

C₂H₄^-

Ethylene anion

²B_2g

D_2h

372

C₂H₄^-

Ethylene anion

²A_g

C_2h

373

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

374

C₂H₄⁺

Ethylene cation

²B₃

D₂

375

CH₃CH

methylmethylene

³A^"

C_s

376

CH₂SiH₂

silaethylene

¹A₁

C_2v

377

Si₂H₄

Disilene

378

Si₂H₄

Disilene

379

Si₂H₄

Disilene

380

CH₃BH₂

methylborane

¹A^'

C_s

381

C₂H₅

Ethyl radical

²A^'

C_s

382

C₂H₅^-

Ethyl anion

¹A^'

C_s

383

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

384

C₂H₆

Ethane

¹A_1g

D_3d

385

C₂H₆

Ethane

¹A₁^'

D_3h

386

C₂H₆⁺

ethane cation

²B_g

C_2h

387

C₂H₆⁺

ethane cation

²A_g

C_i

388

CH₃SiH₃

methyl silane

¹A₁

C₃

389

Si₂H₆

disilane

¹E_u

D_3d

390

GeH₃CH₃

methyl germane

¹A₁

C_3v

391

C₂H₇⁺

Ethane, protonated

¹A

C₂

392

LiN

Lithium Nitride

³Σ

C_∞v

393

LiN

Lithium Nitride

¹Σ

C_∞v

394

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

395

LiP

Lithium monophosphide

396

LiP

Lithium monophosphide

397

BeN

Beryllium mononitride

⁴Σ

C_∞v

398

BeN

Beryllium mononitride

²Π

C_∞v

399

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

400

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

401

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

402

MgN

Magnesium Nitride

403

MgN

Magnesium Nitride

404

BN^-

boron nitride anion

²Σ

C_∞v

405

AlN^-

aluminum mononitride anion

²Σ

C_∞v

406

AlN⁺

aluminum mononitride cation

²Π

C_∞v

407

Boron monophosphide

³Π

C_∞v

408

Boron monophosphide

¹Σ

C_∞v

409

AlP

Aluminum monophosphide

³Σ

C_∞v

410

AlP

Aluminum monophosphide

³Π

C_∞v

411

AlP

Aluminum monophosphide

¹Σ

C_∞v

412

GaN

Gallium mononitride

³Π

C_∞v

413

GaN

Gallium mononitride

¹Σ

C_∞v

414

GaP

Gallium monophosphide

³Σ

C_∞v

415

GaP

Gallium monophosphide

¹Σ

C_∞v

416

GaAs

Gallium arsenide

³Π

417

GaAs

Gallium arsenide

¹Σ

418

boron nitride

³Π

C_∞v

419

boron nitride

¹Σ

C_∞v

420

BN⁺

boron nitride cation

²Π

C_∞v

421

AlN

Aluminum nitride

³Π_i

C_∞v

422

AlN

Aluminum nitride

¹Σ

C_∞v

423

Cyano radical

²Σ

C_∞v

424

CN^-

cyanide anion

¹Σ

C_∞v

425

CN⁺

Cyano cation

¹Σ

C_∞v

426

Carbon monophosphide

²Σ

C_∞v

427

CP^-

carbon monophosphide anion

¹Σ

C_∞v

428

CP⁺

carbon monophosphide cation

³Σ

C_∞v

429

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

430

SiN

Silicon nitride

²Σ

C_∞v

431

SiN^-

silicon mononitride anion

¹Σ

C_∞v

432

SiN⁺

silicon mononitride cation

³Π

C_∞v

433

SiP

Silicon monophosphide

²Π

C_∞v

434

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

435

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

436

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

437

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

438

N₂

Nitrogen diatomic

439

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

440

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

441

Phosphorus mononitride

¹Σ

C_∞v

442

PN^-

phosphorus nitride anion

²Π

C_∞v

443

PN⁺

phosphorus nitride cation

²Π

C_∞v

444

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

445

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

446

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

447

AsN

Arsenic mononitride

¹Σ

C_∞v

448

AsP

Arsenic monophosphide

¹Σ

C_∞v

449

As₂

Arsenic diatomic

¹Σ_g

D_∞h

450

HNB

hydrogen nitrogen boron

²Σ

C_∞v

451

HNC

hydrogen isocyanide

¹Σ

C_∞v

452

HCN

Hydrogen cyanide

¹Σ

C_∞v

453

HCN^-

Hydrogen cyanide anion

²A^'

C_s

454

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

455

HNC⁺

hydrogen isocyanide cation

456

HCP

Phosphaethyne

¹Σ

C_∞v

457

HCP⁺

Phosphaethyne cation

458

NNH

Dinitrogen monohydride

²A^'

C_s

459

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

460

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

461

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

462

LiNH₂

lithium amide

463

HBNH

Boranimine

¹Σ

C_∞v

464

CNH₂

Aminomethylidyne radical

²B₂

C_2v

465

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

466

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

467

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

468

HCNH

methyleneazane

²A^'

CS cis

469

HCNH

methyleneazane

²A^'

CS trans

470

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

471

H₂NN

Isodiazene

472

N₂H₂

(E)-diazene

¹A_g

C_2h

473

N₂H₂

(Z)-Diazene

¹A₁

C_2v

474

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

475

CH₂NH

Methanimine

¹A^'

C_s

476

CH₂NH⁺

Methanimine cation

477

CHNH₂

aminomethylene

478

CHNH₂⁺

Aminocarbene cation

479

CH₂PH

Phosphaethene

¹A^'

C_s

480

BH₂NH₂

Boranamine

481

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

482

N₂H₄

Hydrazine

¹A

C₂

483

N₂H₄⁺

hydrazine cation

²A_G

C_2h

484

P₂H₄

Diphosphine

¹A

C₂

485

CH₃NH₂

methyl amine

¹A^'

C_s

486

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

487

CH₃PH₂

Methyl phosphine

¹A^'

C_s

488

SiH₃NH₂

Silane, amino

489

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

490

BH₃PH₃

borane phosphine

491

BH₃NH₃

borane ammonia

¹A₁

C_3v

492

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

493

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

494

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

495

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

496

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

497

N₂H₇⁺

ammonia ammonium dimer

498

LiO

lithium oxide

²Σ

C_∞v

499

LiO^-

lithium oxide anion

¹Σ

C_∞v

500

LiO^-

lithium oxide anion

³Σ

C_∞v

501

LiO⁺

lithium oxide cation

³Σ

C_∞v

502

LiO⁺

lithium oxide cation

¹Σ

C_∞v

503

LiS

Lithium monosulfide

²Π

C_∞v

504

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

505

NaO

sodium monoxide

²Σ

C_∞v

506

NaO^-

sodium oxide anion

¹Σ

C_∞v

507

NaS

Sodium sulfide

²Π

C_∞v

508

LiSe

Lithium monoselenide

509

BeO

beryllium oxide

¹Σ

C_∞v

510

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

511

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

512

BeS

beryllium sulfide

¹Σ

C_∞v

513

MgO

magnesium oxide

¹Σ⁺

C_∞v

514

MgO^-

magnesium oxide anion

²Σ

C_∞v

515

MgO⁺

magnesium oxide cation

²Π

C_∞v

516

CaO

Calcium monoxide

¹Σ

C_∞v

517

MgS

magnesium sulfide

¹Σ

C_∞v

518

MgS^-

magnesium sulfide anion

²Σ

C_∞v

519

MgS⁺

magnesium sulfide cation

²Π

C_∞v

520

CaS

Calcium sulfide

¹Σ

C_∞v

521

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

522

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

523

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

524

boron monoxide

²Σ

C_∞v

525

BO^-

boron monoxide anion

¹Σ

C_∞v

526

AlO

Aluminum monoxide

²Σ

C_∞v

527

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

528

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

529

boron sulfide

²Σ

C_∞v

530

BS^-

boron monosulfide anion

¹Σ

C_∞v

531

BS⁺

boron monosulfide cation

¹Σ

C_∞v

532

AlS

Aluminum sulfide

²Σ

C_∞v

533

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

534

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

535

ScO

Scandium monoxide

²Σ

C_∞v

536

GaO

Gallium monoxide

²Σ

C_∞v

537

GaS

Gallium monosulfide

538

BO⁺

boron monoxide cation

¹Σ

C_∞v

539

Carbon monoxide

¹Σ

C_∞v

540

Carbon monoxide

³Π

C_∞v

541

CO^-

carbon monoxide anion

²Π

C_∞v

542

CO⁺

carbon monoxide cation

²Σ

C_∞v

543

carbon monosulfide

¹Σ

C_∞v

544

CS^-

carbon monosulfide anion

²Π

C_∞v

545

CS⁺

carbon monosulfide cation

²Σ

C_∞v

546

SiO

Silicon monoxide

¹Σ

C_∞v

547

SiO^-

silicon monoxide anion

²Π

C_∞v

548

SiO⁺

silicon monoxide cation

²Σ

C_∞v

549

SiS

silicon monosulfide

¹Σ

C_∞v

550

SiS^-

silicon monosulfide anion

²Π

C_∞v

551

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

552

TiO

Titanium monoxide

³Δ

C_∞v

553

CSe

Carbon monoselenide

¹Σ

C_∞v

554

CSe^-

Carbon monoselenide anion

²Π

C_∞v

555

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

556

GeO

Germanium monoxide

¹Σ

C_∞v

557

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

558

GeS

Germanium monosulfide

¹Σ

C_∞v

559

SiSe

Silicon Monoselenide

560

SiSe⁺

Silicon Monoselenide cation

561

GeSe

Germanium monoselenide

562

Nitric oxide

²Π

C_∞v

563

NO^-

nitric oxide anion

³Σ

C_∞v

564

NO^-

nitric oxide anion

¹Δ

C_∞v

565

NO⁺

nitric oxide cation

¹Σ

C_∞v

566

Mononitrogen monosulfide

²Π

C_∞v

567

NS^-

nitrogen sulfide anion

³Σ

C_∞v

568

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

569

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

570

Phosphorus monoxide

²Π

C_∞v

571

PO^-

phosphorus monoxide anion

³Σ

C_∞v

572

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

573

phosphorus sulfide

²Σ

C_∞v

574

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

575

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

576

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

577

Vanadium monoxide

⁴Σ^-

578

AsO

Arsenic monoxide

²Π

C_∞v

579

NSe

Nitrogen monoselenide

²Π

C_∞v

580

AsS

Arsenic monosulfide

²Π

C_∞v

581

PSe

Phosphorus monoselenide

²Π

C_∞v

582

AsSe

Arsenic monoselenide

²Π

C_∞v

583

O₂

Oxygen diatomic

³Σ_g

D_∞h

584

O₂

Oxygen diatomic

¹Δ_g

D_∞h

585

O₂^-

oxygen diatomic anion

²Π

D_∞h

586

O₂^--

dioxygen dianion

587

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

588

Sulfur monoxide

³Σ

C_∞v

589

Sulfur monoxide

¹Σ

C_∞v

590

SO^-

sulfur monoxide anion

²Π

C_∞v

591

SO⁺

sulfur monoxide cation

²Π

C_∞v

592

S₂

Sulfur diatomic

³Σ_g

D_∞h

593

S₂

Sulfur diatomic

¹Σ

D_∞h

594

S₂^-

sulfur diatomic anion

²Π

D_∞h

595

S₂⁺

sulfur diatomic cation

²Π

D_∞h

596

SeO

Selenium monoxide

³Σ

C_∞v

597

SeO

Selenium monoxide

¹?

C_∞v

598

SeO^-

selenium monoxide anion

²Π

C_∞v

599

SeO⁺

selenium monoxide cation

²Π

C_∞v

600

SeS

Selenium monosulfide

³Σ

C_∞v

601

SeS^-

selenium monosulfide anion

²Π

C_∞v

602

SeS⁺

selenium monosulfide cation

²Π

C_∞v

603

Se₂

Selenium diatomic

³Σ_g

D_∞h

604

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

605

Se₂^-

selenium diatomic anion

²Π

D_∞h

606

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

607

LiOH

lithium hydroxide

¹Σ

C_∞v

608

BeOH

beryllium monohydroxide

²A^'

C_s

609

BeOH

beryllium monohydroxide

²Σ

C_∞v

610

MgOH

magnesium hydroxide

²A^'

C_s

611

HBO

Boron hydride oxide

¹Σ

C_∞v

612

HBS

hydrogen boron sulfide

¹Σ

C_∞v

613

COH

Hydroxymethylidyne

614

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

615

HCO

Formyl radical

²A^'

C_s

616

HCO^-

formyl anion

¹A^'

C_s

617

HCO⁺

Formyl cation

¹Σ

C_∞v

618

HCS

Thioformyl radical

²A^'

C_s

619

HCS^-

Thioformyl anion

¹A^'

C_s

620

HCS⁺

Thioformyl cation

¹Σ

C_∞v

621

HNO

Nitrosyl hydride

¹A^'

C_s

622

HNO^-

Nitrosyl hydride anion

²A^"

C_s

623

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

624

NOH

Hydroxyimidogen

³A^"

C_s

625

NOH⁺

O-protonated nitric oxide

²A^'

C_s

626

HNS

Sulfur imide

¹A^'

C_s

627

HNS^-

Sulfur imide anion

²A

C_s

628

HO₂

Hydroperoxy radical

²A^"

C_s

629

HO₂^-

Hydroperoxy anion

¹A^'

C_s

630

HO₂⁺

Hydroperoxy cation

³A^"

C_s

631

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

632

HSO⁺

Sulfur Monoxide, S-protonated

633

SOH

Sulfur Hydroxide

634

SOH⁺

Sulfur Monoxide, protonated

635

HS₂

Thiosulfeno radical

²A^"

C_s

636

H₂CO

Formaldehyde

¹A₁

C_2v

637

H₂CO^-

formaldehyde anion

²A^'

C_s

638

H₂CO^-

formaldehyde anion

639

H₂CO⁺

formaldehyde cation

²B₂

C_2v

640

HOCH

hydroxycarbene

¹A^'

CS trans

641

HOCH

hydroxycarbene

¹A^'

CS cis

642

H₂CS

Thioformaldehyde

¹A₁

C_2v

643

H₂CS^-

thioformaldehyde anion

644

H₂CS^-

thioformaldehyde anion

645

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

646

H₂CSe

Selenoformaldehyde

647

H₂NO

nitroxide

²B₁

C_2v

648

H₂NO

nitroxide

²A^'

C_s

649

H₂O₂

Hydrogen peroxide

¹A

C₂

650

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

651

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

652

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

653

H₂OO

water oxide

654

HOSH

hydrogen thioperoxide

655

H₂S₂

Disulfane

¹A

C₂

656

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

657

H₂Se₂

hydrogen diselenide

658

CH₂OH

Hydroxymethyl radical

²A

C₁

659

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

660

CH₃O

Methoxy radical

²A^'

C₁

661

CH₃O^-

methoxy anion

¹A₁

C_3v

662

CH₃O⁺

Methoxy cation

³A₁

C_3v

663

CH₃S

thiomethoxy

²A^'

C_3v

664

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

665

NH₂OH

hydroxylamine

¹A^'

C_s

666

NH₂OH⁺

Hydroxylamine cation

667

NH₃O

Ammonia Oxide

¹A₁

C_3v

668

H₂POH

Phosphinous acid

¹A₁^'

CS trans

669

H₂POH

Phosphinous acid

¹A₁^'

CS cis

670

H₃PO

Phosphine oxide

¹A₁

C_3v

671

NH₂SH

Thiohydroxylamine

672

NH₂SH

Thiohydroxylamine

673

NH₃S

sulfidoazane

674

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

675

CH₃OH

Methyl alcohol

¹A^'

C_s

676

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

677

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

678

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

679

CH₃OH⁺

Methyl alcohol cation

²A

C₁

680

CH₃SH

Methanethiol

¹A^'

C_s

681

CH₃SH⁺

Methanethiol cation

²A^"

C_s

682

SiH₃OH

silanol

683

CH₃SeH

Methane selenol

¹A^'

C_s

684

NH₂OH₂⁺

protonated hydroxylamine

685

NH₃OH⁺

N-protonated hydroxylamine

686

H₂OH₂O

water dimer

¹A^'

C_s

687

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

688

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

689

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

690

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

691

LiF

lithium fluoride

¹Σ

C_∞v

692

LiCl

lithium chloride

¹Σ

C_∞v

693

LiCl^-

lithium chloride anion

²Σ

C_∞v

694

NaF

sodium fluoride

¹Σ

C_∞v

695

NaF^-

sodium fluoride anion

²Σ

C_∞v

696

NaF⁺

sodium fluoride cation

²Σ

C_∞v

697

NaCl

Sodium Chloride

¹Σ

C_∞v

698

NaCl^-

sodium chloride anion

²Σ

C_∞v

699

NaCl⁺

sodium chloride cation

²Π

C_∞v

700

LiBr

Lithium Bromide

¹Σ

C_∞v

701

LiBr^-

lithium bromide anion

²Σ

C_∞v

702

LiBr⁺

lithium bromide cation

²Π

C_∞v

703

NaBr

Sodium Bromide

¹Σ

C_∞v

704

NaBr^-

sodium bromide anion

²Σ

C_∞v

705

NaBr⁺

sodium bromide cation

²Π

C_∞v

706

LiF^-

lithium fluoride anion

²Σ

C_∞v

707

LiF⁺

lithium fluoride cation

²Π

C_∞v

708

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

709

MgF

Magnesium monofluoride

²Σ

C_∞v

710

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

711

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

712

MgCl

magnesium monochloride

²Σ

C_∞v

713

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

714

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

715

TiCl

Titanium Monochloride

⁴Σ

C_∞v

716

ZnF

Zinc monofluoride

²Σ

C_∞v

717

CaBr

Calcium monobromide

718

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

719

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

720

Boron monofluoride

¹Σ

C_∞v

721

BF^-

Boron monofluoride anion

²Π

C_∞v

722

BF⁺

Boron monofluoride cation

²Σ

C_∞v

723

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

724

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

725

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

726

BCl

boron monochloride

¹Σ

C_∞v

727

BCl^-

boron monochloride anion

²Π

C_∞v

728

BCl⁺

boron monochloride cation

²Σ

C_∞v

729

AlCl

Aluminum monochloride

¹Σ

C_∞v

730

AlCl^-

aluminum monochloride anion

²Π

C_∞v

731

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

732

ScF

Scandium monofluoride

¹Σ

C_∞v

733

BBr

Boron monobromide

¹Σ

C_∞v

734

GaF

Gallium monofluoride

¹Σ

C_∞v

735

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

736

AlBr

Aluminum monobromide

737

GaCl

Gallium monochloride

¹Σ_G

C_∞v

738

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

739

GaBr

Gallium monobromide

740

Fluoromethylidyne

²Π

C_∞v

741

CF^-

carbon monofluoride anion

³Σ

C_∞v

742

CF^-

carbon monofluoride anion

¹Σ

C_∞v

743

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

744

CCl

carbon monochloride

²Π

C_∞v

745

CCl^-

carbon monochloride anion

³Σ

C_∞v

746

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

747

SiF

silicon monofluoride

²Π

C_∞v

748

SiF^-

silicon monofluoride anion

³Σ

C_∞v

749

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

750

SiCl

Clorosilylidyne

²Π

C_∞v

751

SiCl^-

silicon monochloride anion

³Σ

C_∞v

752

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

753

CBr

Carbon monobromide

²Π

C_∞v

754

GeF

Germanium monofluoride

²Π

C_∞v

755

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

756

GeCl

Germanium monochloride

²Π

C_∞v

757

GeCl⁺

Germanium monochloride cation

758

SiBr

Silicon monobromide

²Π

C_∞v

759

SiBr⁺

Silicon monobromide cation

760

nitrogen fluoride

³Σ

C_∞v

761

nitrogen fluoride

¹Σ

C_∞v

762

NF^-

nitrogen monofluorine anion

²Π

C_∞v

763

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

764

NCl

nitrogen monochloride

³Σ

C_∞v

765

NCl

nitrogen monochloride

¹Σ

C_∞v

766

NCl^-

nitrogen monochloride anion

²Π

C_∞v

767

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

768

phosphorus monofluoride

³Σ

C_∞v

769

phosphorus monofluoride

¹Δ

C_∞v

770

PF^-

phosphorus monofluoride anion

²Π

C_∞v

771

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

772

PCl

phosphorus chloride

³Σ

C_∞v

773

PCl

phosphorus chloride

¹Σ

C_∞v

774

PCl^-

phosphorus monochloride anion

²Π

C_∞v

775

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

776

AsF

Arsenic monofluoride

³Σ

C_∞v

777

AsF

Arsenic monofluoride

¹Δ

C_∞v

778

NBr

nitrogen monobromide

³Σ^-

C_∞v

779

AsCl

Arsenic monochloride

³Σ

C_∞v

780

PBr

Phosphorus monobromide

781

Oxygen monofluoride

²Π

C_∞v

782

FO^-

flourine oxide anion

¹Σ

C_∞v

783

FO⁺

fluorine monoxide cation

³Σ

C_∞v

784

ClO

Monochlorine monoxide

²Π

C_∞v

785

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

786

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

787

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

788

Monosulfur monofluoride

²Π

C_∞v

789

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

790

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

791

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

792

SCl

sulfur monochloride

²Π

C_∞v

793

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

794

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

795

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

796

BrO

Bromine monoxide

²Π

C_∞v

797

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

798

BrO⁺

Bromine monoxide cation

799

SeF

Selenium monofluoride

²Π

C_∞v

800

SBr

Sulfur monobromide radical

801

SBr⁺

Sulfur monobromide cation

802

SeCl

Selenium monochloride

²Π

C_∞v

803

SeBr

Selenium monobromide

804

BrCl

Bromine monochloride

¹Σ

C_∞v

805

F₂

Fluorine diatomic

¹Σ_g

D_∞h

806

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

807

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

808

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

809

ClF⁺

clorine monofluoride cation

²Π

C_∞v

810

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

811

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

812

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

813

BrF

Bromine monofluoride

¹Σ

C_∞v

814

BrF^-

bromine fluoride anion

²Σ

C_∞v

815

BrF⁺

bromine fluoride cation

²Π

C_∞v

816

BrCl^-

bromine chloride anion

²Σ

C_∞v

817

BrCl⁺

bromine chloride cation

²Π

C_∞v

818

Br₂

Bromine diatomic

¹Σ_g

D_∞h

819

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

820

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

821

HCF

Fluoromethylene

¹A^'

C_s

822

HCF

Fluoromethylene

³A^"

C_s

823

HCCl

Chloromethylene

¹A^'

C_s

824

HCCl

Chloromethylene

³A^"

C_s

825

HSiF

fluorosilylene

826

HSiCl

Chlorosilylene

827

HSiBr

monobromosilylene

828

CHBr

bromomethylene

¹A^'

C_s

829

CHBr

bromomethylene

³A^"

C_s

830

HOF

Hypofluorous acid

¹A^'

C_s

831

DOCl

Hypochlorous acid-d

¹A^'

C_s

832

HOCl

hypochlorous acid

¹A^'

C_s

833

HOCl⁺

hypochlorous acid cation

834

HOBr

Hypobromous acid

¹A^'

C_s

835

HOBr⁺

Hypobromous acid cation

²A^"

C_s

836

F₂H⁺

Fluorine, protonated

¹A^'

C_s

837

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

838

ClFH⁺

Chlorine fluoride, F-protonated

839

FClH⁺

Chlorine fluoride, Cl-protonated

840

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

841

CH₂Br

bromomethyl radical

²A^'

C_s

842

CH₂Br

bromomethyl radical

843

CH₂F

fluoromethyl radical

²A

C_s

844

CH₂F⁺

fluoromethyl cation

845

CH₂Cl⁺

chloromethyl cation

846

CH₂Cl

chloromethyl radical

²A^'

C_s

847

CH₂Cl

chloromethyl radical

²B₁

C_2v

848

NH₂F

monofluoroamine

¹A^'

C_s

849

NH₂Cl

chloramine

¹A^'

C_s

850

CH₃F⁺

methyl fluoride cation

851

CD₃F

methylfluoride-d3

¹A₁

C_3v

852

CH₃F

Methyl fluoride

¹A₁

C_3v

853

CD₃Cl

methyl chloride d3

¹A₁

C_3v

854

CH₃Cl

Methyl chloride

¹A₁

C_3v

855

CH₃Cl⁺

Methyl chloride cation

856

SiH₃F

monofluorosilane

¹A₁

C_3v

857

SiH₃Cl

chlorosilane

¹A₁

C₁

858

CH₃Br

methyl bromide

¹A₁

C_3v

859

GeH₃F

monofluorogermane

860

GeH₃Cl

monochlorogermane

861

SiH₃Br

bromosilane

¹A₁

C_3v

862

NH₃Cl⁺

protonated monochloroammonia

863

CH₃ClH⁺

methyl chloride, protonated

864

NH₄Cl

Ammonium chloride

865

LiNe⁺

Lithium Neon cation

866

Ne₂

Neon diatomic

¹Σ_g

D_∞h

867

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

868

Ar₂

Argon diatomic

¹S_g

D_∞h

869

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

870

Li₃

Lithium trimer

²B₂

C_2v

871

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

872

C₃

carbon trimer

¹Σ_g

D_∞h

873

C₃

carbon trimer

¹A₁

C_2v

874

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

875

SiC₂

Silicon dicarbide

876

C₃H₃

cyclopropenyl radical

²A^'

C_s

877

C₃H₃

Propargyl radical

²B₁

C_s

878

C₃H₃^-

Propargyl anion

¹A^'

C_s

879

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

880

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

881

C₃H₄

cyclopropene

¹A₁

C_2v

882

CH₂CCH₂

allene

¹A₁

D_2d

883

CH₃CCH

propyne

¹A^'

C_3v

884

C₃H₅

Allyl radical

²A₂

C_2v

885

C₃H₅⁺

Allyl cation

¹A₁

C_2v

886

CH₃CHCH

1-propenyl radical

²A^'

C_s

887

C₃H₆

Cyclopropane

¹A₁^'

D_3h

888

CH₂CHCH₃

Propene

¹A^'

C_s

889

C₃H₇

n-Propyl radical

²A^"

C₁

890

C₃H₇⁺

cyclopropane, protonated

891

CH₃CHCH₃

Isopropyl radical

²A

C₂

892

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

893

C₃H₈

Propane

¹A₁

C_2v

894

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

895

Si₃H₈

trisilane

896

LiCN

lithium cyanide

¹Σ

C*V LiCN

897

LiCN

lithium cyanide

¹A^'

C_s

898

LiCN

lithium cyanide

¹Σ

C*V LiNC

899

NaCN

Sodium Cyanide

¹Σ

C_∞v

900

NaCN

Sodium Cyanide

¹A

C_s

901

NaCN

Sodium Cyanide

¹Σ

C_∞v

902

ZnCN

Zinc monocyanide

²Σ

C_∞v

903

ZnNC

Zinc isocyanide

²Σ

C_∞v

904

AlCN

Aluminum monocyanide

905

AlNC

Aluminum isocyanide

906

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

907

CNN

Diazocarbene

908

NCN

Cyanoimidogen

³Σ_g

D_∞h

909

NCN

Cyanoimidogen

¹Σ_g

D_∞h

910

N₃

azide radical

²Π_g

D_∞h

911

N₃⁺

azide cation

³Σ_g

D_∞h

912

N₃⁺

azide cation

³Σ

C_∞v

913

HCCN

cyanomethylene

³A^"

C_s

914

HCCN

cyanomethylene

³Σ

C_∞v

915

HCCN

cyanomethylene

916

HN₃

hydrogen azide

¹A^'

C_s

917

HN₃⁺

Hydrazoic acid cation

918

HNCNH

diiminomethane

¹A

C₂

919

CH₂N₂

diazirine

¹A₁

C_2v

920

CH₂NN

diazomethane

¹A₁

C_2v

921

NH₂CN

cyanamide

¹A^'

C_s

922

NH₂CN

cyanamide

¹A₁

C_2v

923

HNNNH⁺

1,2-Triazadienium

924

NH₂NN⁺

hydrazoic acid, protonated

925

CH₃CN

Acetonitrile

¹A₁

C_3v

926

CH₃CN^-

acetonitrile anion

²E

C_3v

927

CH₃CN^-

acetonitrile anion

²A^'

C_s

928

CH₃CN⁺

Acetonitrile cation

²E

C_3v

929

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

930

CH₃NC

methyl isocyanide

¹A₁

C_3v

931

CHNCH₂

2H-Azirine

932

CHNHCH

1H-Azirine

933

H₂CCNH

Ethenimine

934

H₂CNCH

methyleneaminomethylene

935

HCCNH₂

Ethynamine

936

HCNCH₂⁺

2H-Azirine cation

937

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

938

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

939

NH₂CNH⁺

cyanamide, cn protonated

940

NH₃CN⁺

cyanamide, amine protonated

941

CH₂CHNH

vinylazine

²A^"

CS cis

942

CH₂CHNH

vinylazine

²A^"

CS trans

943

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

944

NHCHNH₂

aminomethanimine

¹A

C₁

945

C₂H₅N

Aziridine

¹A^'

C₁

946

CH₂CHNH₂

aminoethene

¹A

C₁

947

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

948

CH₃CHNH

ethanimine

¹A^'

CS NH up

949

CH₃CHNH

ethanimine

¹A^'

CS NH down

950

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

951

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

952

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

953

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

954

CH₃CH₂NH₂

Ethylamine

955

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

956

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

957

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

958

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

959

Li₂O

dilithium oxide

¹Σ_g

D_∞h

960

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

961

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

962

Li₂S

dilithium sulfide

¹A₁

C_2v

963

Na₂O

disodium monoxide

¹Σ_g

Linear

964

Na₂O

disodium monoxide

¹A₁

C_2v

965

Na₂S

Sodium sulfide

966

Na₂S

Sodium sulfide

967

LiO₂

Lithium dioxide

968

NaO₂

Sodium superoxide

969

CCO

Dicarbon monoxide

³Σ

C_∞v

970

CCO

Dicarbon monoxide

¹Π

C_∞v

971

CNO^-

fulminate

¹Σ

C_∞v

972

NCO

isocyanato radical

²Π

C_∞v

973

NCO^-

cyanate

¹Σ

C_∞v

974

SCN

thiocyanato radical

²Π

C_∞v

975

BO₂

Boron dioxide

²A^'

D_∞h

976

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

977

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

978

N₂O

Nitrous oxide

¹Σ

C_∞v

979

N₂O^-

Nitrous oxide anion

²A^'

C_s

980

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

981

NNS

Nitrogen sulfide

¹Σ

C_∞v

982

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

983

CO₂

Carbon dioxide

¹Σ_g

D_∞h

984

CO₂^-

Carbon dioxide anion

²A₁

C_2v

985

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

986

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

987

OCS

Carbonyl sulfide

¹Σ

C_∞v

988

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

989

SiO₂

silicon dioxide

¹Σ_g

D_∞h

990

CS₂

Carbon disulfide

¹Σ_g

D_∞h

991

CS₂^-

Carbon disulfide anion

²A₁

C_2v

992

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

993

TiO₂

Titanium dioxide

¹A₁

C_2v

994

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

995

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

996

OCSe

Carbonyl selenide

¹Σ

C_∞v

997

SCSe

Carbon sulfide selenide

998

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

999

CSe₂

Carbon diselenide

¹A₁

D_∞h

1000

NO₂

Nitrogen dioxide

²A₁

C_2v

1001

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1002

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1003

NSO

sulfinyl amidogen

1004

PO₂

Phosphorus dioxide

²A₁

C_2v

1005

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1006

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1007

SNO

Nitrogen oxide sulfide

1008

AsO₂

Aresenic dioxide

²A₁

C_2v

1009

O₃

Ozone

¹A₁

C_s

1010

O₃^-

Ozone anion

²B₁

C_2v

1011

O₃⁺

Ozone cation

²A₁

C_2v

1012

SO₂

Sulfur dioxide

¹A₁

C_2v

1013

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1014

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1015

SSO

Disulfur monoxide

¹A^'

C_s

1016

S₃

Sulfur trimer

¹A₁

C_2v

1017

S₃

Sulfur trimer

1018

S₃^-

Sulfur trimer anion

²B₁

C_2v

1019

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1020

SeO₂

Selenium dioxide

¹A₁

C_2v

1021

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1022

HCCO

ketenyl radical

²Π

C_∞v

1023

HCCO

ketenyl radical

²A^"

C_s

1024

HCNO

fulminic acid

¹Σ

C_∞v

1025

HCNO

fulminic acid

¹A^'

C_s

1026

HNCO

Isocyanic acid

¹A^'

C_s

1027

HOCN

cyanic acid

¹A^'

C_s

1028

HNCS

Isothiocyanic acid

1029

HNCS

Isothiocyanic acid

1030

HSCN

thiocyanic acid

¹A^'

C_s

1031

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1032

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1033

HCOO

formate neutral radical

²A^'

C_s

1034

HOCO

Hydrocarboxyl radical

¹A^'

cis

1035

HOCO

Hydrocarboxyl radical

¹A^'

trans

1036

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1037

HNO₂

Nitrous acid

¹A^'

C_s

1038

HNO₂⁺

nitrous acid cation

²A^'

C_s

1039

O₃H⁺

protonated ozone

¹A^'

C_s

1040

O₃H⁺

protonated ozone

1041

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1042

C₂H₂O

Oxirene

¹A₁

C_2v

1043

CH₂CO

Ketene

¹A₁

C_2v

1044

CH₂CO⁺

Ketene cation

²B₁

C_2v

1045

HCCOH

ethynol

¹A^'

C_s

1046

CH₂CS

Thioketene

1047

Be(OH)₂

Beryllium hydroxide

1048

Be(OH)₂

Beryllium hydroxide

1049

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1050

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1051

NH₂NO

Nitrosamide

¹A

C₁

1052

CH₂O₂

Dioxirane

¹A₁

C_2v

1053

H₂COO

Dioxymethyl radical

²A^'

C_s

1054

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1055

HCOOH

Formic acid

¹A^'

C_s

1056

HCOOH

Formic acid

1057

H₂O₃

Hydrogen trioxide

¹A

C₂

1058

HSSSH

trisulfane

¹A

C₂

1059

HSSSH

trisulfane

¹A^'

C_s

1060

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1061

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1062

BH₃CO

Borane carbonyl

¹A₁

C_3v

1063

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1064

CH₂CHO

Vinyloxy radical

²A^"

C_s

1065

CH₂COH⁺

ketene, protonated

1066

CH₃CO

Acetyl radical

²A^'

C_s

1067

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1068

CH₂NOH

formaldoxime

¹A^'

C_s

1069

CH₃NO

nitrosomethane

¹A^'

C_s

1070

CHONH₂

formamide

¹A^'

Planar

1071

CHONH₂

formamide

¹A

Non-Planar

1072

CNOH₃

1,2-oxaziridine

¹A

C₁

1073

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1074

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1075

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1076

CHSNH₂

thioformamide

1077

NHCHSH

Methanimidothioic acid

1078

CH₂OOH

CH2OOH radical

²A

C₁

1079

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1080

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1081

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1082

C₂H₄O⁺

ethylene oxide cation

1083

CH₂CHOH

ethenol

¹A^'

C_s

1084

CH₃CHO

Acetaldehyde

¹A^'

C_s

1085

CH₃CHO⁺

acetaldehyde cation

1086

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1087

C₂H₄S

Thiirane

¹A₁

C_2v

1088

CH₂CHSH

Ethenethiol

1089

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1090

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1091

NH₂CHOH⁺

Formamide, O-protonated

1092

CH₂(OH)₂

methanediol

¹A

C₂

1093

CH₃OOH

Methyl peroxide

¹A

C₁

1094

CH₃SSH

Hydrogen methyl disulfide

1095

HSCH₂SH

Methanedithiol

1096

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1097

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1098

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1099

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1100

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1101

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1102

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1103

CH₃OCH₂

methoxymethyl radical

²A

C₁

1104

NH₂CH₂OH

aminomethanol

1105

CH₃CH₂OH

Ethanol

¹A^'

C_s

1106

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1107

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1108

CH₃CH₂SH

ethanethiol

¹A

C₁

1109

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1110

CH₃SCH₃⁺

dimethyl sulfide cation

1111

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1112

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1113

CuF₂

Copper difluoride

²Π_g

D_∞h

1114

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1115

FCN

Cyanogen fluoride

¹Σ

C_∞v

1116

ClCN

chlorocyanogen

¹Σ

C_∞v

1117

BrCN

Cyanogen bromide

¹Σ

C_∞v

1118

FBO

Boron monofluoride monoxide

1119

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1120

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1121

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1122

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1123

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1124

BeBr₂

Beryllium bromide

1125

CaBr₂

Calcium dibromide

1126

FCO

Carbonyl fluoride

²A^'

C_s

1127

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1128

ClCO

carbonyl monochloride

²A^'

C_s

1129

BF₂

Boron difluoride radical

²A₁

C_2v

1130

FNO

Nitrosyl fluoride

¹A^'

C_s

1131

ClNO

Nitrosyl chloride

¹A^'

C_s

1132

FNS

Thionitrosyl fluoride

¹A^'

C_s

1133

FSN

Thiazyl fluoride

¹A^'

C_s

1134

OPCl

Phosphorus oxychloride

1135

BrNO

Nitrosyl bromide

¹A^'

C_s

1136

CF₂

Difluoromethylene

¹A₁

D_∞h

1137

CF₂

Difluoromethylene

³B₁

C_2v

1138

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1139

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1140

CFCl

chlorofluoromethylene

¹A^'

C_s

1141

SiF₂

Silicon difluoride

¹A₁

C_2v

1142

SiF₂

Silicon difluoride

³B₁

C_2v

1143

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1144

CCl₂

dichloromethylene

¹A₁

C_2v

1145

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1146

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1147

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1148

GeF₂

Germanium difluoride

¹A₁

C_2v

1149

GeCl₂

Germanium dichloride

¹A₁

C_2v

1150

CBr₂

dibromomethylene

¹A₁

C_2v

1151

CBr₂

dibromomethylene

³B₁

C_2v

1152

FOO

Dioxygen monofluoride radical

²A^"

C_s

1153

FOO⁺

Fluorine dioxide cation

1154

ClOO

chloroperoxy radical

²A^"

C_s

1155

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1156

OClO

Chlorine dioxide

²B₁

D_∞h

1157

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1158

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1159

ClSO

Sulfur chloride oxide

²A^"

C_s

1160

ClS₂

Sulfur chloride

²A^"

C_s

1161

BrOO

Bromine dioxide

1162

OBrO

Bromine dioxide radical

²B₁

C_2v

1163

NF₂

Difluoroamino radical

²B₁

C_2v

1164

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1165

PF₂

Phosphorus difluoride

1166

PF₂⁺

Phosphorus difluoride cation

1167

FClO

chlorosyl fluoride

¹A^'

C_s

1168

F₂O

Difluorine monoxide

¹A₁

C_2v

1169

ClOF

Chlorine hypofluorite

¹A^'

C_s

1170

SF₂

sulfur difluoride

¹A₁

C_2v

1171

SF₂^-

sulfur difluoride anion

²A^'

C_s

1172

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1173

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1174

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1175

SCl₂

Sulfur dichloride

¹A₁

C_2v

1176

SeF₂

Selenium difluoride

1177

BrOCl

Bromine hypochlorite

¹A^'

C_s

1178

SeCl₂

Selenium Dichloride

1179

SBr₂

Sulfur dibromide

1180

SeBr₂

Selenium dibromide

1181

BrOBr

Bromine oxide

¹A₁

C_2v

1182

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1183

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1184

Br₃^-

tribromide anion

1185

SFCl

Sulfur chloride fluoride

1186

HCCF

Fluoroacetylene

¹Σ

C_∞v

1187

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1188

HCCCl

Chloroacetylene

¹Σ

C_∞v

1189

HCCBr

bromoacetylene

¹Σ

C_∞v

1190

HFCO

formyl fluoride

¹A^'

C_s

1191

HFCO⁺

formyl fluoride cation

²A^'

C_s

1192

COHCl

Formyl chloride

¹A^'

C_s

1193

COHBr

Formyl bromide

¹A^'

C_s

1194

BHF₂

Difluoroborane

¹A₁

C_2v

1195

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1196

CHCl₂

dichloromethyl radical

²B₁

C_2v

1197

CHCl₂

dichloromethyl radical

²A^'

C_s

1198

CHF₂

difluoromethyl radical

²A

C_s

1199

CHF₂⁺

difluoromethyl cation

1200

CHFCl

Chlorofluoromethyl radical

1201

CHFCl⁺

Chlorofluoromethyl cation

1202

CHCl₂⁺

dichloromethyl cation

1203

CHBr₂

dibromomethyl radical

1204

HOClO

Chlorous acid

¹A

C₁

1205

NHF₂

difluoramine

1206

NHCl₂

dichloroamine

1207

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1208

CH₂FCl

fluorochloromethane

¹A^'

C_s

1209

SiH₂F₂

difluorosilane

1210

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1211

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1212

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1213

CH₂Br₂

dibromomethane

¹A₁

C_2v

1214

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1215

CH₃MgBr

Methyl Magnesium Bromide

1216

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1217

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1218

C₂H₃Br

vinyl bromide

¹A^'

C_s

1219

CH₂FOH

fluoromethanol

1220

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1221

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1222

CHClCH₃

1-chloroethyl radical

²A

C₁

1223

C₂H₅F

fluoroethane

¹A^'

C_s

1224

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1225

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1226

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1227

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1228

C₄

Carbon tetramer

³Σ_g

D_∞h

1229

C₄

Carbon tetramer

1230

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1231

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1232

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1233

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1234

C₄H₄

cyclobutadiene

¹A_g

D_2h

1235

C₄H₄

Tetrahedrane

1236

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1237

C₄H₆

1-Methylcyclopropene

¹A

C₁

1238

C₄H₆

Cyclobutene

¹A₁

C_2v

1239

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1240

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1241

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1242

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1243

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1244

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1245

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1246

C₄H₈

methylcyclopropane

¹A^'

C_s

1247

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1248

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1249

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1250

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1251

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1252

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1253

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1254

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1255

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1256

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1257

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1258

Li₃N

trilithium nitride

¹A^'

D_3h

1259

Li₃N

trilithium nitride

¹A₁

C_3v

1260

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1261

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1262

P₄

Phosphorus tetramer

¹A₁

T_d

1263

As₄

Arsenic tetramer

¹A₁

T_d

1264

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1265

H₂CNCN

cyanamide, methylene

1266

HNCCNH

Ethenediimine

1267

C₃H₃N

acrylonitrile

¹A^'

C_s

1268

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1269

CH₃N₃

methyl azide

¹A^'

C_s

1270

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1271

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1272

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1273

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1274

CH₅N₃

Guanidine

¹A

C₁

1275

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1276

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1277

H₂NCHCHNH₂

diaminoethylene

1278

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1279

CH₆N₃⁺

guanidinium

¹A₁

D₃

1280

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1281

CH₇N₃

triaminomethane

1282

C₄H₈

cyclobutane

¹A₁

D_2d

1283

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1284

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1285

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1286

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1287

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1288

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1289

N(SiH₃)₃

trisilylamine

1290

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1291

(CH₃)₃NH⁺

protonated trimethyl amine

1292

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1293

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1294

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1295

ONNO

NO dimer

¹A_g

trans C2H

1296

ONNO

NO dimer

¹A₁

cis C2V

1297

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1298

CS₃^--

Carbonotrithioate

1299

NO₃

Nitrogen trioxide

²B₂

one short, two long

1300

NO₃^-

nitrate anion

¹A₁^'

D_3h

1301

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1302

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1303

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1304

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1305

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1306

SO₃^--

Sulfate dianion

1307

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1308

SeO₃

selenium trioxide

¹A₁^'

D_3h

1309

S₄

Sulfur tetramer

1310

S₄

Sulfur tetramer

1311

S₄

Sulfur tetramer

1312

HCO₃^-

bicarbonate anion

1313

HNO₃

Nitric acid

¹A^'

C_s

1314

HSO₃

Hydroxysulfonyl radical

²A

C₁

1315

NH₂NO₂

nitramide

¹A^'

C_s

1316

C₃H₂O

Propadienal

1317

C₃H₂O

Propadienal

1318

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1319

H₂CO₃

Carbonic acid

¹A₁

C_2v

1320

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1321

H₂SO₃

Sulfurous acid

¹A^'

C_s

1322

C₂H₃NO

Nitrosoethylene

1323

CH₃NCO

methylisocyante

1324

HOCH₂CN

cyanomethanol

1325

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1326

CH₃ONO

Methyl nitrite

¹A^'

C₁

1327

NH₂COOH

Carbamic acid

¹A^'

C_s

1328

NH₂COOH

Carbamic acid

¹A

C₁

1329

H₃BO₃

Boric acid

¹A^'

C_3h

1330

H₃AlO₃

Aluminum hydroxide

1331

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1332

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1333

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1334

C₃H₄O

Methylketene

¹A^'

C_s

1335

CH₂CHCHO

Acrolein

¹A^'

C_s

1336

CH₂CHCHO

Acrolein

1337

NH₂CONH₂

Urea

¹A

C₂

1338

NH₂CONH₂

Urea

¹A^'

C_s

1339

NH₂CONH₂

Urea

¹A₁

C_2v

1340

NH₂CSNH₂

Thiourea

¹A

C₂

1341

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1342

CH₃COOH

Acetic acid

¹A^'

C_s

1343

CH₃OCHO

methyl formate

¹A^'

C_s

1344

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1345

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1346

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1347

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1348

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1349

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1350

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1351

CH₂C(OH)NH₂

1-amino vinyl alchohol

1352

CH₃C(OH)=NH

Ethaninidic acid

1353

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1354

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1355

CH₃CONH₂

Acetamide

¹A^'

C₁

1356

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1357

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1358

CH₃CSNH₂

Ethanethioamide

1359

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1360

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1361

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1362

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1363

C₃H₅OH

Cyclopropanol

¹A

C₁

1364

C₃H₆O

2-Propen-1-ol

¹A

C₁

1365

C₃H₆O

Acetone enol

¹A^'

C_s

1366

C₃H₆O

Oxetane

¹A₁

C_2v

1367

C₃H₆O

Oxetane

¹A^'

C_s

1368

C₃H₆O

Propylene oxide

¹A

C₁

1369

CH₃CH₂CHO

Propanal

¹A^'

C_s

1370

CH₃COCH₃

Acetone

¹A₁

C_2v

1371

CH₃COCH₃^-

acetone anion

²A^'

C_s

1372

C₃H₆S

Thietane

¹A^'

C_s

1373

C₃H₆S

Thiirane, methyl-

¹A

C₁

1374

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1375

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1376

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1377

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1378

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1379

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1380

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1381

C₃H₇OH

1-Propanol

¹A^'

C_s

1382

C₃H₇OH

1-Propanol

1383

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1384

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1385

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1386

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1387

Li₂F₂

Lithium fluoride dimer

1388

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1389

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1390

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1391

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1392

FNO₂

Nitryl fluoride

¹A₁

C_2v

1393

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1394

ClNO₂

Nitryl chloride

¹A₁

C_2v

1395

ClONO

chlorine nitrite

¹A^'

CS cis

1396

BrONO

Bromine nitrite

¹A^'

CS trans

1397

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1398

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1399

CF₂O

Carbonic difluoride

¹A₁

C_2v

1400

CF₂O⁺

Carbonic difluoride cation

1401

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1402

CCl₂O

Phosgene

¹A₁

C_2v

1403

Cl₂CS

Thiophosgene

¹A₁

C_2v

1404

COBr₂

Carbonic dibromide

¹A₁

C_2v

1405

BF₃

Borane, trifluoro-

¹A^'

D_3h

1406

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1407

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1408

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1409

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1410

BF₃⁺

boron trifluoride cation

1411

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1412

BClF₂

Chlorodifluoroborane

1413

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1414

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1415

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1416

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1417

BCl₃⁺

Boron Trichloride cation

1418

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1419

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1420

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1421

BBr₃

Boron tribromide

¹A₁^'

D_3h

1422

CF₃

Trifluoromethyl radical

²A₁

C_3v

1423

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1424

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1425

CF₂Cl

difluorochloromethyl radical

1426

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1427

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1428

CFCl₂

dichlorofluoromethyl radical

1429

CCl₃

Trichloromethyl radical

²A₁

C₃

1430

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1431

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1432

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1433

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1434

CBr₃

tribromomethyl radical

1435

FOOF

Perfluoroperoxide

¹A

C₂

1436

ClO₂F

Chloryl fluoride

¹A^'

C_s

1437

F₂SO

Thionyl Fluoride

¹A^'

C_s

1438

ClOOCl

Dichlorine dioxide

¹A

C₂

1439

FSSF

Difluorodisulfane

¹A

C₂

1440

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1441

SOCl₂

thionyl chloride

¹A^'

C_s

1442

SSCl₂

Thiothionyl chloride

1443

SeOCl₂

selenium oxychloride

¹A^'

C_s

1444

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1445

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1446

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1447

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1448

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1449

NCl₃

nitrogen trichloride

¹A₁

C_3v

1450

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1451

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1452

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1453

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1454

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1455

ClSSCl

Disulfur dichloride

¹A

C₂

1456

SF₃

Sulfur trifluoride

²A^'

C_s

1457

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1458

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1459

BrF₃

Bromine trifluoride

¹A₁

C_2v

1460

HClO₃

Chloric Acid

¹A^'

C_s

1461

HClO₃

Chloric Acid

¹A

C₁

1462

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1463

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1464

SiHF₃

trifluorosilane

1465

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1466

CDCl₃

trichloromethane-d

¹A₁

C_3v

1467

CHCl₃

Chloroform

¹A₁

C_3v

1468

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1469

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1470

CHFClBr

fluorochlorobromomethane

¹A

C₁

1471

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1472

CHBr₂F

dibromofluoromethane

1473

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1474

CHBr₃

bromoform

¹A₁

C_3v

1475

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1476

AsF₃H⁺

Arsenic trifluoride, protonated

1477

C₂H₂F₂

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

¹A_g

C_2h

1478

C₂H₂F₂

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

¹A₁

C_2v

1479

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1480

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1481

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1482

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1483

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1484

CHClCHCl

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

¹A_g

C_2h

1485

CHClCHCl

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

¹A₁

C_2v

1486

CHBrCHBr

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

1487

CHBrCHBr

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

1488

CH₃COF

Acetyl fluoride

¹A^'

NULL

1489

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1490

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1491

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1492

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1493

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1494

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1495

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1496

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1497

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1498

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1499

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1500

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1501

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1502

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1503

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1504

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1505

CH₂CHCH₂F

Allyl Fluoride

1506

CH₂CHCH₂F

Allyl Fluoride

1507

CH₃CHCHF

trans-1-Fluoro-1-propene

1508

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1509

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1510

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1511

CH₂FCH₂OH

2-fluoroethanol

1512

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1513

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1514

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1515

CH₂FCH₂CH₃

1-Fluoropropane

1516

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1517

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1518

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1519

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1520

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1521

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1522

B₅H₉

pentaborane9

1523

C₅H₄

pentatetraene

1524

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1525

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1526

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1527

C₅H₆

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

¹A^'

C_s

1528

C₅H₆

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

¹A^'

C_s

1529

C₅H₆

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

¹A^'

C_s

1530

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1531

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1532

C₅H₆

Propellane

¹A₁

D_3h

1533

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1534

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1535

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1536

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1537

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1538

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1539

C₅H₈

1,4-Pentadiene

¹A

C₂

1540

C₅H₈

1-pentyne

¹A^'

C_s

1541

C₅H₈

2,3-Pentadiene

¹A

C₁

1542

C₅H₈

Bicyclo[1.1.1]pentane

1543

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1544

C₅H₈

Cyclopentene

¹A^'

C_s

1545

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1546

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1547

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1548

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1549

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1550

C₅H₁₀

Cyclopentane

¹A

C₁

1551

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1552

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1553

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1554

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1555

C₅H₁₂

Pentane

¹A₁

C_2v

1556

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1557

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1558

C₃H₂N₂

Malononitrile

¹A₁

C_s

1559

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1560

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1561

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1562

C₄H₄N

pyrrolide radical

²A₂

C_2v

1563

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1564

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1565

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1566

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1567

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1568

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1569

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1570

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1571

C₄H₅N

Pyrrole

¹A₁

C_2v

1572

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1573

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1574

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1575

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1576

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1577

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1578

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1579

C₅H₈

Spiropentane

¹A₁

D_2d

1580

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1581

C₄H₉N

Pyrrolidine

¹A^'

C_s

1582

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1583

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1584

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1585

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1586

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1587

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1588

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1589

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1590

B₂O₃

diboron trioxide

1591

B₂O₃

diboron trioxide

1592

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1593

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1594

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1595

HOONO₂

peroxy nitric acid

¹A

C₁

1596

HSO₄^-

bisulfate anion

¹A^'

C_s

1597

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1598

CHOCOOH

oxo acetic acid

¹A^'

C_s

1599

CHOOCHO

diformyl ether

1600

H₂SO₄

Sulfuric acid

¹A

C₁

1601

H₂SeO₄

Selenic acid

¹A

C₂

1602

C₃H₃NO

Isoxazole

¹A^'

C_s

1603

C₃H₃NO

Oxazole

¹A^'

C_s

1604

C₃H₃NS

Thiazole

1605

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1606

H₃PO₄

Phosphoric Acid

¹A

C₃

1607

C₄H₄O

Furan

¹A₁

C₂

1608

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1609

C₄H₄S

Thiophene

¹A₁

C_2v

1610

C₄H₄Se

selenophene

1611

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1612

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1613

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1614

HOCHCCHOH

allenediol

¹A

C₂

1615

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1616

C₂H₄O₃

trioxolane124

¹A

C₂

1617

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1618

CH₂CHCONH₂

Acrylamide

¹A

C_s

1619

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1620

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1621

H₂NCH₂COOH

Glycine

¹A^'

C_s

1622

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1623

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1624

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1625

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1626

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1627

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1628

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1629

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1630

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1631

CH₂CHSCHCH₂

Divinyl sulfide

1632

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1633

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1634

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1635

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1636

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1637

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1638

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1639

C₃H₇NO

dimethylformamide

¹A^'

C_s

1640

C₃H₇NO

Propanamide

¹A^'

C₁

1641

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1642

C₄H₈O

Cyclobutanol

¹A^'

C₁

1643

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1644

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1645

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1646

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1647

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1648

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1649

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1650

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1651

C₃H₈O₂

Propylene glycol

¹A

C₁

1652

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1653

C₄H₁₀O

1-Butanol

¹A^'

C_s

1654

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1655

C₄H₁₀O

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

¹A

C₁

1656

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1657

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1658

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1659

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1660

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1661

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1662

C₄H₉SH

1-Butanethiol

1663

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1664

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1665

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1666

FNO₃

Fluorine nitrate

¹A^'

C_s

1667

ClONO₂

Chlorine nitrate

¹A^'

C_s

1668

BrONO₂

Bromine nitrate

¹A^'

C_s

1669

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1670

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1671

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1672

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1673

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1674

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1675

CF₄

Carbon tetrafluoride

¹A₁

T_d

1676

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1677

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1678

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1679

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1680

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1681

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1682

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1683

CCl₄

Carbon tetrachloride

¹A₁

T_d

1684

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1685

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1686

CBrCl₂F

bromodichlorofluoromethane

1687

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1688

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1689

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1690

CBr₂ClF

dibromochlorofluoromethane

1691

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1692

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1693

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1694

CBr₄

Carbon tetrabromide

¹A₁

T_d

1695

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1696

GeBr₄

Germanium tetrabromide

1697

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1698

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1699

SeF₄

Selenium tetrafluoride

1700

SCl₄

Sulfur tetrachloride

1701

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1702

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1703

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1704

HClO₄

perchloric acid

¹A

C_s

1705

HSO₃F

Fluorosulfonic acid

¹A

C₁

1706

CF₃OH

trifluoromethanol

¹A^'

C_s

1707

CH₂ClCCCl

1,3-dichloropropyne

1708

CHCl₂CCH

3,3-dichloropropyne

1709

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1710

CHCl₂CHO

dichloroacetaldehyde

1711

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1712

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1713

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1714

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1715

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1716

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1717

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1718

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1719

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1720

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1721

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1722

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1723

CH₂FCH₂CH₂F

1,3-difluoropropane

1724

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1725

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1726

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1727

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1728

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1729

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1730

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1731

CH₃CClCHCH₃

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

¹A^'

C_s

1732

CH₃CClCHCH₃

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

¹A^'

C_s

1733

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1734

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1735

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1736

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1737

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1738

C₂H₂N₂O

Furazan

1739

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1740

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1741

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1742

C₆H₄

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

¹A_g

C_s

1743

C₆H₄

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

¹A₁

C_2v

1744

C₆H₄

Benzyne

¹A₁

C_2v

1745

C₆H₅

phenyl

²A₁

C_2v

1746

C₆H₅^-

phenyl anion

¹A₁

C_2v

1747

C₆H₆

Prismane

1748

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1749

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1750

C₆H₆

Benzene

¹A_1g

D_6h

1751

C₆H₆

Benzvalene

¹A₁

C_2v

1752

C₆H₆

Dewar Benzene

1753

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1754

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1755

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1756

C₆H₈

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

¹A_g

C_s

1757

C₆H₈

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

¹A^'

C_2h

1758

C₆H₈

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

¹A₁

C_2v

1759

C₆H₈

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

¹A₁

C_2v

1760

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1761

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1762

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1763

C₆H₈

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

¹A_g

D_2h

1764

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1765

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1766

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1767

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1768

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1769

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1770

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1771

C₆H₁₀

1-Hexyne

¹A^'

C_s

1772

C₆H₁₀

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

¹A_g

C_2h

1773

C₆H₁₀

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

¹A^'

C_s

1774

C₆H₁₀

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

¹A^'

C_s

1775

C₆H₁₀

2-Hexyne

¹A^'

C₁

1776

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1777

C₆H₁₀

cyclohexene

¹A

C₂

1778

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1779

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1780

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1781

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1782

C₆H₁₂

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

¹A^'

C_s

1783

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1784

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1785

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1786

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1787

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1788

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1789

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1790

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1791

C₆H₁₂

Cyclohexane

¹A

twist boat

1792

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1793

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1794

C₆H₁₂

hex-1-ene

¹A^'

C_s

1795

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1796

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1797

C₆H₁₄

Hexane

¹A_g

C_2h

1798

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1799

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1800

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1801

N₃P₃

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

1802

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1803

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1804

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1805

CH₃N₅

5-Aminotetrazole

¹A

C₁

1806

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1807

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1808

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1809

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1810

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1811

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1812

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1813

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1814

C₅H₅N

Pyridine

¹A₁

C_2v

1815

B₃N₃H₆

borazine

¹A₁^'

D_3h

1816

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1817

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1818

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1819

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1820

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1821

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1822

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1823

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1824

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1825

C₅H₉N

Pentanenitrile

¹A^'

C_s

1826

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1827

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1828

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1829

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1830

C₅H₁₁N

Piperidine

¹A^'

NH axial

1831

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1832

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1833

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1834

C₂O₄^--

oxalate anion

¹A₁

D_2d

1835

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1836

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1837

C₃H₂O₃

vinylene carbonate

1838

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1839

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1840

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1841

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1842

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1843

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1844

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1845

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1846

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1847

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1848

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1849

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1850

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1851

C₄H₅NS

4-Methylthiazole

¹A

C₁

1852

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1853

C₅H₆O

2H-Pyran

1854

C₅H₆O

2-methylfuran

¹A^'

C_s

1855

C₅H₆O

3-Methylfuran

¹A^'

C_s

1856

C₅H₆O

Pentadienal

1857

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1858

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1859

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1860

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1861

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1862

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1863

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1864

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1865

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1866

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1867

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1868

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1869

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1870

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1871

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1872

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1873

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1874

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1875

C₄H₇NO

Methacrylamide

¹A

C₁

1876

C₄H₇NO

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

¹A^'

C₁

1877

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1878

C₃H₇ONO

Propyl nitrite

¹A

C₁

1879

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1880

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1881

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1882

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1883

NH₂COOC₂H₅

Urethane

¹A

C₁

1884

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1885

C₅H₈O

Cyclopentanone

¹A

C₂

1886

C₅H₈O

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

¹A

C₁

1887

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1888

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1889

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1890

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1891

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1892

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1893

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1894

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1895

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1896

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1897

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1898

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1899

C₄H₉NO

Butanamide

¹A

C₁

1900

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1901

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1902

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1903

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1904

C₅H₁₀O

2-Pentanone

¹A

C₁

1905

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1906

C₅H₁₀O

Cyclopentanol

¹A

C₁

1907

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1908

C₅H₁₀O

Pentanal

¹A^'

C₁

1909

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1910

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1911

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1912

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1913

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1914

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1915

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1916

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1917

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1918

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1919

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1920

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1921

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1922

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1923

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1924

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1925

C₅H₁₂O

2-Pentanol

¹A

C₁

1926

C₅H₁₂O

3-Pentanol

¹A

C₁

1927

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1928

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1929

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1930

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1931

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1932

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1933

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1934

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1935

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1936

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1937

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1938

C₅H₁₂S

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

¹A^'

C₁

1939

C₄F₂

difluorobutadiyne

1940

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1941

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1942

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1943

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1944

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1945

C₂ClF₃

Ethene, chlorotrifluoro-

1946

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1947

CFClCClF

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

¹A_G

C_2h

1948

CFClCFCl

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

¹A₁

C_2v

1949

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1950

C₂Br₄

tetrabromoethene

1951

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1952

SiF₅^-

silicon pentafluoride anion

1953

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1954

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1955

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1956

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1957

SF₅

Sulfur pentafluoride

²A₁

C_4v

1958

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1959

BrF₅

bromine pentafluoride

¹A₁

C_4v

1960

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1961

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1962

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1963

CHFClCHClF

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

¹A_G

C_i

1964

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1965

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1966

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1967

CHFClCHFCl

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

¹A

C₂

1968

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1969

CHCl₂CHCl₂

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

1970

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1971

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1972

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1973

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1974

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1975

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1976

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1977

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1978

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1979

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1980

C₄H₈Cl₂

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

¹A_g

C_i

1981

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1982

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1983

C₄H₈O₂

Butanoic acid

¹A

C₁

1984

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1985

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1986

C₆H₅CH₃

toluene

¹A^'

C_s

1987

C₇H₈

Norbornadiene

¹A₁

C_2v

1988

C₇H₁₂

Norbornane

¹A₁

C_2v

1989

C₇H₁₄

cycloheptane

¹A

C₂

1990

C₇H₁₆

2-methylhexane

¹A

C₁

1991

C₇H₁₆

3-methylhexane

¹A

C₁

1992

C₇H₁₆

heptane

¹A₁

C_2v

1993

CH(CN)₃

tricyanomethane

1994

HN=C=C(CN)₂

Dicyanoketenimine

1995

C₆H₅NH₂

aniline

¹A^'

C_s

1996

C₆H₁₅N

triethylamine

¹A

C₃

1997

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1998

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1999

C₅H₄O₂

furfural

¹A^'

OCCO cis

2000

C₅H₄O₂

furfural

¹A^'

OCCO trans

2001

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2002

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2003

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2004

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2005

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2006

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2007

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2008

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2009

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2010

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2011

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2012

C₆H₅OH

phenol

¹A^'

C_s

2013

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2014

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2015

C₅H₈O₂

Acetylacetone

¹A

C₂

2016

C₇H₁₀

Norbornene

2017

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2018

C₆H₁₂O

Oxepane

2019

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2020

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2021

F₂CCCF₂

tetrafluoroallene

2022

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2023

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2024

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2025

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2026

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2027

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2028

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2029

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2030

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2031

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2032

C₆H₅Br

bromobenzene

¹A₁

C_2v

2033

C₈H₆

Calicene

¹A₁

C_2v

2034

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2035

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2036

C₈H₆

Pentalene

¹A_g

C_2h

2037

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2038

C₈H₈

cubane

¹A_1G

O_h

2039

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2040

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2041

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2042

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2043

C₈H₁₆

cyclooctane

¹A₁

D_4d

2044

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2045

C₈H₁₈

Octane

¹A_G

C_2h

2046

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2047

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2048

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2049

S₄N₄

Tetrasulfur tetranitride

2050

S₈

Octasulfur

¹A₁

D_4d

2051

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2052

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2053

C₆H₅OCH₃

Anisole

¹A^'

C_s

2054

C₅H₉NO₂

Proline

¹A

C₁

2055

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2056

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2057

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2058

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2059

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2060

CF₂ClCF₂Cl

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

¹A_g

C_2h

2061

CF₂ClCFCl₂

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

¹A

C₁

2062

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2063

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2064

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2065

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2066

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2067

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2068

C₆H₄Cl₂

1,4-dichlorobenzene

2069

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2070

C₉H₈

Indene

¹A^'

C_s

2071

C₉H₈

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

¹A₁

D_2d

2072

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2073

C₉H₂₀

Nonane

¹A₁

C_2v

2074

C(CN)₄

tetracyanomethane

¹A₁

T_d

2075

C₅H₄N₄

purine

¹A

C_s

2076

C₈H₇N

Indole

¹A^'

C_s

2077

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2078

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2079

C₆H₅COOH

benzoic acid

¹A^'

C_s

2080

CH₃COC₆H₅

acetophenone

¹A

C₁

2081

C₃Cl₃N₃

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

¹A₁^'

D_3h

2082

C₃F₆

hexafluoropropene

2083

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2084

C₈H₁₈O

1-Octanol

2085

C₁₀H₈

Azulene

¹A₁

C_2v

2086

C₁₀H₈

naphthalene

¹A_g

D_2h

2087

C₁₀H₁₀

bullvalene

2088

C₁₀H₁₆

adamantane

¹A₁

T_d

2089

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2090

C₁₀H₂₂

Decane

¹A_G

C_2h

2091

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2092

C₄F₆

perfluorobutadiene

¹A

C₂

2093

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2094

C₃F₈

perfluoropropane

¹A₁

C_2v

2095

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2096

C₁₂H₈

biphenylene

¹A_g

D_2h

2097

C₁₂H₁₀

Heptalene

¹A

C₂

2098

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2099

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2100

S₂F₁₀

disulphur decafluoride

2101

C₁₃H₁₀

Fluorene

2102

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2103

C₁₄H₁₄

Bibenzyl

¹A

C₂

2104

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2105

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2106

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2107

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2108

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2109

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	H₃⁺	hydrogen trimer cation	h3+
5	HeH	Helium hydride	heh
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	NaH^-	sodium hydride anion	nah-
13	NaH⁺	sodium hydride cation	nah+
14	KH	Potassium hydride	kh
15	KH⁺	Potassium hydrogen cation	kh+
16	CuH	Copper monohydride	cuh
17	Ca^-	Calcium atom anion	ca-
18	Ca⁺	Calcium atom cation	ca+
19	Zn	Zinc atom	zn
20	Zn^-	Zinc atom anion	zn-
21	Zn⁺	Zinc atom cation	zn+
22	ZnH	Zinc monohydride	znh
23	CaH₂	Calcium Hydride	cah2
24	ZnH₂	Zinc hydride	znh2
25	AlH₄^-	Aluminum tetrahydride anion	alh4-
26	Ti	Titanium atom	ti
27	Ti^-	Titanium atom anion	ti-
28	Ti⁺	Titanium atom cation	ti+
29	Sn	Tin atom	sn
30	Sn⁺	Tin cation	sn+
31	SnH₄	Stannane	snh4
32	Sb	Antimony atom	sb
33	SbH	Antimony monohydride	sbh
34	SbH₃	Stibine	sbh3
35	Cr	Chromium atom	cr
36	Te	Tellurium atom	te
37	Te⁺	Tellurium atom cation	te+
38	TeH	Telluryl radical	teh
39	H₂Te	Hydrogen Telluride	h2te
40	Mn	Manganese atom	mn
41	I	Iodine atom	iodine
42	I^-	Iodine atom anion	iodine-
43	I⁺	Iodine atom cation	iodine+
44	HI	Hydrogen iodide	hi
45	HI⁺	Hydrogen iodide cation	hi+
46	H₂F⁺	dihydrogen fluoride cation	h2f+
47	H₂I⁺	Iodonium	h2i+
48	Fe	Iron atom	fe
49	Xe	Xenon atom	xe
50	XeH⁺	Xenon, protonated	xeh+
51	Co	Cobalt atom	cobalt
52	Ni	Nickel atom	ni
53	NaLi⁺	lithium sodium cation	lina+
54	LiK	Lithium Potassium	lik
55	NaK	Sodium Potassium	nak
56	NaK⁺	Sodium Potassium diatomic cation	nak+
57	K₂	Potassium diatomic	k2
58	Cu₂	Copper diatomic	cu2
59	LiC	Lithium Carbide	lic
60	ZnCH₂	Zinc methylene	znch2
61	CuCH₃	monomethyl copper	cuch3
62	ZnCH₃	Zinc monomethyl	znch3
63	TiN	Titanium mononitride	tin
64	SbN	Antimony nitride	sbn
65	NaO⁺	sodium oxide cation	nao+
66	KO	Potassium monoxide	ko
67	KO⁺	Potassium monoxide cation	ko+
68	CuO	Copper Monoxide	cuo
69	ZnO	zinc monoxide	zno
70	TeO	Tellurium monoxide	teo
71	Te₂	Tellurium diatomic	te2
72	NaOH	sodium hydroxide	naoh
73	KOH	Potassium hydroxide	koh
74	CaOH	Calcium monohydroxide	caoh
75	KF	Potassium Fluoride	kf
76	KCl	Potassium Chloride	kcl
77	CuF	Copper monofluoride	cuf
78	CuCl	Copper monochloride	cucl
79	KBr	Potassium Bromide	kbr
80	LiI	Lithium Iodide	lii
81	NaI	Sodium Iodide	nai
82	KI	Potassium Iodide	ki
83	BeF	Beryllium monofluoride	bef
84	BeF⁺	Beryllium monofluoride cation	bef+
85	BeCl	beryllium monochloride	becl
86	CaF	Calcium monofluoride	caf
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	ClF^-	clorine monofluoride anion	clf-
96	IF	Iodine monofluoride	if
97	ICl	Iodine monochloride	icl
98	IBr	Iodine monobromide	ibr
99	I₂	Iodine diatomic	i2
100	I₂⁺	Iodine diatomic cation	i2+
101	HOI	Hypoiodous acid	hoi
102	FHF	Hydrogen difluoride	fhf
103	H₂F₂	Hydrogen fluoride dimer	h2f2
104	CH₃I	methyl iodide	ch3i
105	SiH₃I	Silyl Iodide	sih3i
106	Zn(CH₃)₂	dimethyl zinc	dmz
107	KCN	Potassium cyanide	kcn
108	CuCN	Copper cyanide	cucn
109	N₃^-	azide anion	n3-
110	HCNN	diazomethyl radical	hcnn
111	NH₂BHNH₂	diaminoborane	nh2bhnh2
112	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
113	SCN^-	thiocyanide anion	scn-
114	SCTe	Carbon sulfide Telluride	scte
115	TeO₂	Tellurium Dioxide	teo2
116	CS₂H⁺	Carbon disulfide, protonated	cs2h+
117	HCO₂^-	formate anion	hco2-
118	HNNO	nitrosoazane	hnno
119	CH₃CO^-	Acetyl anion	ch3co-
120	CH₃OO	methylperoxy radical	ch3oo
121	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
122	H₂OCH₃OH	water methanol dimer	h2och3oh
123	ZnF₂	Zinc difluoride	znf2
124	ICN	Cyanogen iodide	icn
125	ZnCl₂	Zinc dichloride	zncl2
126	CaF₂	Calcium difluoride	caf2
127	INO	Nitrosyl iodide	ino
128	I₃^-	triiodide	i3-
129	CH₂FI	fluoroiodomethane	ch2fi
130	CH₂ClI	chloroiodomethane	ch2cli
131	CH₂BrI	bromoiodomethane	ch2bri
132	CH₂I₂	Diiodomethane	ch2i2
133	CH₂CHF⁺	fluoroethene cation	ch2chf+
134	C₂H₃I	Vinyl iodide	c2h3i
135	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
136	C₂H₅I	Ethyl iodide	c2h5i
137	XeF₂	Xenon difluoride	xef2
138	B(CH₃)₃	trimethylborane	bme3
139	SiH(CH₃)₃	trimethylsilane	trimsi
140	HCCCN	Cyanoacetylene	hcccn
141	C₃H₇N	Azetidine	azet
142	Li₂O₂	dilithium dioxide	li2o2
143	K₂O₂	dipotassium dioxide	k2o2
144	CO₃^--	carbonate	co3--
145	TeO₃	Tellurium trioxide	teo3
146	C₂H₂CO	cyclopropenone	c2h2co
147	HCCCHO	2-propynal	hcccho
148	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
149	H₂CS₃	thiocarbonic acid	h2cs3
150	CH₃COO^-	acetate anion	ch3coo-
151	C₃H₄O	allenol	c9000071
152	NH₂CONH₂⁺	Urea cation	urea+
153	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
154	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
155	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
156	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
157	Na₂F₂	Sodium Fluoride Dimer	na2f2
158	AlBr₃	Aluminum Bromide	albr3
159	ClO₃	Chlorine trioxide	clo3
160	ClO₃^-	chlorate anion	clo3-
161	BrO₃^-	Bromate anion	bro3-
162	SbF₃	Antimony Trifluoride	sbf3
163	SbCl₃	Antimony Trichloride	sbcl3
164	AsBr₃	Arsenic tribromide	asbr3
165	NI₃	Nitrogen triiodide	ni3
166	PI₃	Phosphorus triiodide	pi3
167	IF₃	iodone trifluoride	if3
168	CHF₂I	difluoroiodomethane	chf2i
169	CHFClI	fluorochloroiodomethane	chfcli
170	CHCl₂I	dichloroiodomethane	chcl2i
171	CHI₃	Iodoform	chi3
172	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
173	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
174	CH₂CFCH₃	2-fluoropropene	2fpro
175	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
176	C₅H₇	1,3-pentadienyl radical	pdyl
177	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
178	Si(CH₃)₄	tetramethylsilane	tms
179	C₂H₃N₃	1H-1,2,4-Triazole	c288880
180	C₄H₅N	2H-pyrrole	pyrrole2
181	C₄H₅N	3H-pyrrole	pyrrole3
182	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
183	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
184	CaCO₃	Calcium Carbonate	caco3
185	PO₄^---	phosphate	po4---
186	SO₄^--	sulfate	so4--
187	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
188	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
189	C₄H₄O⁺	Furan cation	furan+
190	C₃H₄O₂	propanedial	propanedial
191	C₃H₄O₂	propenalol	propenalol
192	C₄H₆O	cis-2-butenal	butenal2c
193	C₄H₆O	Furan, 2,5-dihydro-	furan25h
194	C₄H₈O	Furan, tetrahydro-	thf
195	C₄H₁₀O⁺	1-Butanol cation	butanol1+
196	TiCl₄	Titanium tetrachloride	ticl4
197	ClO₄^-	perchlorate anion	clo4-
198	BF₄^-	tetrafluoroboron anion	bf4-
199	CCl₄⁺	Carbon tetrachloride cation	ccl4+
200	CF₃I	trifluoroiodomethane	cf3i
201	CCl₃I	trichloroiodomethane	ccl3i
202	CFClBrI	fluorochlorobromoiodomethane	cfclbri
203	CF₂I₂	difluorodiiodomethane	cf2i2
204	CCl₂I₂	dichlorodiiodomethane	ccl2i2
205	CBr₃I	tribromoiododmethane	cbr3i
206	CI₄	tetraiodomethane	ci4
207	SiI₄	silicon tetraiodide	sii4
208	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
209	CHClCCHCl	1,3-dichloroallene	chclcchcl
210	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
211	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
212	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
213	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
214	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
215	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
216	C₄H₉F	1-fluorobutane	butaf1
217	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
218	XeF₄	Xenon tetrafluoride	xef4
219	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
220	C₆H₆⁺	Benzene cation	c6h6+
221	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
222	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
223	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
224	C₆H₁₂	3-methylenepentane	c760214
225	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
226	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
227	C₅H₅N	E-2,4-pentadienenitrile	bdcn
228	C₆H₆	Fulvene	fulvene
229	Li₂CO₃	Lithium Carbonate	li2co3
230	C₄H₄O₂	2(5H)-Furanone	furanone
231	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
232	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
233	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
234	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
235	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
236	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
237	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
238	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
239	C₂FCl₃	fluorotrichloroethene	c2fcl3
240	SbCl₅	Antimony pentachloride	sbcl5
241	IF₅	pentafluoroiodine	if5
242	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
243	C₆H₅CH₂	benzyl radical	benzyl
244	C₇H₈	cycloheptatriene	cht
245	C₇H₈	Quadricyclane	qucy
246	C₆H₇N	2-Methylpyridine	mp
247	C₆H₁₃N	cyclohexanamine	cham
248	N₂O₅	Dinitrogen pentoxide	n2o5
249	C₆H₆O	2,4-Cyclohexadienone	c24599573
250	C₆H₅SH	Benzenethiol	phsh
251	C₄H₈O₂S	Sulfolane	sulfolane
252	CH(C₂H₃)₃	trivinyl methane	tvm
253	C₆H₁₂O	hexanal	c6h12o
254	CF₃COCl	trifluoroacetyl chloride	cf3cocl
255	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
256	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
257	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
258	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
259	CH₃C₆H₄CH₃	meta-xylene	mxylene
260	CH₃C₆H₄CH₃	paraxylene	pxylene
261	C₄O₄^--	squarate dianion	c4o4--
262	C₄H₄N₂O₂	Uracil	uracil
263	C₆H₁₂O₂	Hexanoic acid	hexa
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	Fe(CO)₅	Iron pentacarbonyl	ipc
269	Fe(C₅H₅)₂	ferrocene	fecp2
270	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
271	C₁₂H₈	Acenaphthylene	acenaph
272	C₁₂H₁₀	biphenyl	biphenyl
273	C₁₄H₁₀	Phenanthrene	phenanthrene
274	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

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+

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

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

AlH₄^-

Aluminum tetrahydride anion

alh4-

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+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

NaLi⁺

lithium sodium cation

lina+

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

LiC

Lithium Carbide

lic

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

NaO⁺

sodium oxide cation

nao+

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CuO

Copper Monoxide

cuo

ZnO

zinc monoxide

zno

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

KOH

Potassium hydroxide

koh

CaOH

Calcium monohydroxide

caoh

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeF⁺

Beryllium monofluoride cation

bef+

BeCl

beryllium monochloride

becl

CaF

Calcium monofluoride

caf

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

ClF^-

clorine monofluoride anion

clf-

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

100

I₂⁺

Iodine diatomic cation

i2+

101

HOI

Hypoiodous acid

hoi

102

FHF

Hydrogen difluoride

fhf

103

H₂F₂

Hydrogen fluoride dimer

h2f2

104

CH₃I

methyl iodide

ch3i

105

SiH₃I

Silyl Iodide

sih3i

106

Zn(CH₃)₂

dimethyl zinc

dmz

107

KCN

Potassium cyanide

kcn

108

CuCN

Copper cyanide

cucn

109

N₃^-

azide anion

n3-

110

HCNN

diazomethyl radical

hcnn

111

NH₂BHNH₂

diaminoborane

nh2bhnh2

112

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

113

SCN^-

thiocyanide anion

scn-

114

SCTe

Carbon sulfide Telluride

scte

115

TeO₂

Tellurium Dioxide

teo2

116

CS₂H⁺

Carbon disulfide, protonated

cs2h+

117

HCO₂^-

formate anion

hco2-

118

HNNO

nitrosoazane

hnno

119

CH₃CO^-

Acetyl anion

ch3co-

120

CH₃OO

methylperoxy radical

ch3oo

121

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

122

H₂OCH₃OH

water methanol dimer

h2och3oh

123

ZnF₂

Zinc difluoride

znf2

124

ICN

Cyanogen iodide

icn

125

ZnCl₂

Zinc dichloride

zncl2

126

CaF₂

Calcium difluoride

caf2

127

INO

Nitrosyl iodide

ino

128

I₃^-

triiodide

i3-

129

CH₂FI

fluoroiodomethane

ch2fi

130

CH₂ClI

chloroiodomethane

ch2cli

131

CH₂BrI

bromoiodomethane

ch2bri

132

CH₂I₂

Diiodomethane

ch2i2

133

CH₂CHF⁺

fluoroethene cation

ch2chf+

134

C₂H₃I

Vinyl iodide

c2h3i

135

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

136

C₂H₅I

Ethyl iodide

c2h5i

137

XeF₂

Xenon difluoride

xef2

138

B(CH₃)₃

trimethylborane

bme3

139

SiH(CH₃)₃

trimethylsilane

trimsi

140

HCCCN

Cyanoacetylene

hcccn

141

C₃H₇N

Azetidine

azet

142

Li₂O₂

dilithium dioxide

li2o2

143

K₂O₂

dipotassium dioxide

k2o2

144

CO₃^--

carbonate

co3--

145

TeO₃

Tellurium trioxide

teo3

146

C₂H₂CO

cyclopropenone

c2h2co

147

HCCCHO

2-propynal

hcccho

148

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

149

H₂CS₃

thiocarbonic acid

h2cs3

150

CH₃COO^-

acetate anion

ch3coo-

151

C₃H₄O

allenol

c9000071

152

NH₂CONH₂⁺

Urea cation

urea+

153

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

154

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

155

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

156

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

157

Na₂F₂

Sodium Fluoride Dimer

na2f2

158

AlBr₃

Aluminum Bromide

albr3

159

ClO₃

Chlorine trioxide

clo3

160

ClO₃^-

chlorate anion

clo3-

161

BrO₃^-

Bromate anion

bro3-

162

SbF₃

Antimony Trifluoride

sbf3

163

SbCl₃

Antimony Trichloride

sbcl3

164

AsBr₃

Arsenic tribromide

asbr3

165

NI₃

Nitrogen triiodide

ni3

166

PI₃

Phosphorus triiodide

pi3

167

IF₃

iodone trifluoride

if3

168

CHF₂I

difluoroiodomethane

chf2i

169

CHFClI

fluorochloroiodomethane

chfcli

170

CHCl₂I

dichloroiodomethane

chcl2i

171

CHI₃

Iodoform

chi3

172

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

173

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

174

CH₂CFCH₃

2-fluoropropene

2fpro

175

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

176

C₅H₇

1,3-pentadienyl radical

pdyl

177

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

178

Si(CH₃)₄

tetramethylsilane

tms

179

C₂H₃N₃

1H-1,2,4-Triazole

c288880

180

C₄H₅N

2H-pyrrole

pyrrole2

181

C₄H₅N

3H-pyrrole

pyrrole3

182

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

183

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

184

CaCO₃

Calcium Carbonate

caco3

185

PO₄^---

phosphate

po4---

186

SO₄^--

sulfate

so4--

187

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

188

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

189

C₄H₄O⁺

Furan cation

furan+

190

C₃H₄O₂

propanedial

191

C₃H₄O₂

propenalol

192

C₄H₆O

cis-2-butenal

butenal2c

193

C₄H₆O

Furan, 2,5-dihydro-

furan25h

194

C₄H₈O

Furan, tetrahydro-

thf

195

C₄H₁₀O⁺

1-Butanol cation

butanol1+

196

TiCl₄

Titanium tetrachloride

ticl4

197

ClO₄^-

perchlorate anion

clo4-

198

BF₄^-

tetrafluoroboron anion

bf4-

199

CCl₄⁺

Carbon tetrachloride cation

ccl4+

200

CF₃I

trifluoroiodomethane

cf3i

201

CCl₃I

trichloroiodomethane

ccl3i

202

CFClBrI

fluorochlorobromoiodomethane

cfclbri

203

CF₂I₂

difluorodiiodomethane

cf2i2

204

CCl₂I₂

dichlorodiiodomethane

ccl2i2

205

CBr₃I

tribromoiododmethane

cbr3i

206

CI₄

tetraiodomethane

ci4

207

SiI₄

silicon tetraiodide

sii4

208

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

209

CHClCCHCl

1,3-dichloroallene

chclcchcl

210

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

211

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

212

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

213

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

214

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

215

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

216

C₄H₉F

1-fluorobutane

butaf1

217

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

218

XeF₄

Xenon tetrafluoride

xef4

219

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

220

C₆H₆⁺

Benzene cation

c6h6+

221

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

222

C₆H₁₂

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

dmcb12t

223

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

224

C₆H₁₂

3-methylenepentane

c760214

225

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

226

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

227

C₅H₅N

E-2,4-pentadienenitrile

bdcn

228

C₆H₆

Fulvene

fulvene

229

Li₂CO₃

Lithium Carbonate

li2co3

230

C₄H₄O₂

2(5H)-Furanone

furanone

231

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

232

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

233

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

234

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

235

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

236

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

237

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

238

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

239

C₂FCl₃

fluorotrichloroethene

c2fcl3

240

SbCl₅

Antimony pentachloride

sbcl5

241

IF₅

pentafluoroiodine

if5

242

C₄H₈Cl₂

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

c2211678

243

C₆H₅CH₂

benzyl radical

benzyl

244

C₇H₈

cycloheptatriene

cht

245

C₇H₈

Quadricyclane

qucy

246

C₆H₇N

2-Methylpyridine

247

C₆H₁₃N

cyclohexanamine

cham

248

N₂O₅

Dinitrogen pentoxide

n2o5

249

C₆H₆O

2,4-Cyclohexadienone

c24599573

250

C₆H₅SH

Benzenethiol

phsh

251

C₄H₈O₂S

Sulfolane

sulfolane

252

CH(C₂H₃)₃

trivinyl methane

tvm

253

C₆H₁₂O

hexanal

c6h12o

254

CF₃COCl

trifluoroacetyl chloride

cf3cocl

255

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

256

CF₃CHCl₂

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

cf3chcl2

257

CHCl₂CClF₂

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

chcl2cclf2

258

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

259

CH₃C₆H₄CH₃

meta-xylene

mxylene

260

CH₃C₆H₄CH₃

paraxylene

pxylene

261

C₄O₄^--

squarate dianion

c4o4--

262

C₄H₄N₂O₂

Uracil

uracil

263

C₆H₁₂O₂

Hexanoic acid

hexa

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

Fe(CO)₅

Iron pentacarbonyl

ipc

269

Fe(C₅H₅)₂

ferrocene

fecp2

270

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

271

C₁₂H₈

Acenaphthylene

acenaph

272

C₁₂H₁₀

biphenyl

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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