CCCBDB List of Species with completed calculations

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List of which calculations are completed at B1B95 /aug-cc-pVDZ

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

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

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

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

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

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

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

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

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

Methylidyne

⁴Σ^-

C_∞v

CH^-

methylidyne anion

³Σ

C_∞v

CH⁺

Methylidyne cation

¹Σ

C_∞v

100

SiH

Silylidyne

²Π

C_∞v

101

SiH^-

silicon monohydride anion

³Σ

C_∞v

102

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

103

GeH

germylidene

²Π

C_∞v

104

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

105

CH₂

Methylene

³B₁

C_2v

106

CH₂

Methylene

³Σ_G

D_∞h

107

CH₂

Methylene

¹A₁

C_2v

108

CH₂^-

methylene anion

²B₁

C_2v

109

CH₂⁺

methylene cation

²A₁

C_2v

110

CH₂⁺

methylene cation

²Π

D_∞h

111

SiH₂

silicon dihydride

¹A₁

C_2v

112

SiH₂

silicon dihydride

³B₁

C_2v

113

SiH₂^-

silicon dihydride anion

²B₁

C_2v

114

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

115

GeH₂

germylene

¹A₁

C_2v

116

GeH₂^-

germylene anion

²B₁

C_2v

117

CH₃

Methyl radical

²A₁

D_3h

118

CH₃^-

methyl anion

¹A₁

C_3v

119

CH₃⁺

methyl cation

¹A₁^'

D_3h

120

SiH₃

Silyl radical

²A₁

C_3v

121

SiH₃^-

Silyl anion

¹A₁

C_3v

122

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

123

GeH₃

Germyl radical

²A₁

C_3v

124

GeH₃⁺

germyl cation

¹A₁^'

D_3h

125

CD₄

methane-d4

¹A₁

T_d

126

CH₂D₂

methane-d2

¹A₁

C_2v

127

CH₃D

methane-d

¹A₁

C_3v

128

CH₄

Methane

¹A₁

T_d

129

CH₄^-

Methane anion

²A₁

T_d

130

CH₄^-

Methane anion

²A₁

C_3v

131

CH₄⁺

Methane cation

²B₁

C_2v

132

CH₄⁺

Methane cation

²T₂

T_d

133

CH₄⁺

Methane cation

²B₂

D_2d

134

CHD₃

methane-d3

¹A₁

C_3v

135

SiH₂D₂

silane-d2

136

SiH₄

Silane

¹A₁

T_d

137

GeH₄

Germane

¹A₁

T_d

138

SiH₅⁺

Silane, protonated

139

Nitrogen atom

⁴S

K_h

140

N^-

Nitrogen atom anion

³S

K_h

141

N⁺

Nitrogen atom cation

³P

K_h

142

Phosphorus atom

⁴S

K_h

143

P^-

Phosphorus atom anion

³P

K_h

144

P⁺

Phosphorus atom cation

³P

K_h

145

Vanadium atom

⁴F

K_h

146

V⁺

Vanadium atom cation

⁵D

K_h

147

Arsenic atomic

⁴S

K_h

148

As^-

Arsenic anion

³P

K_h

149

As⁺

Arsenic cation

³P

K_h

150

Imidogen

³Σ^-

C_∞v

151

Imidogen

¹Σ⁺

C_∞v

152

NH^-

Imidogen anion

²Π

C_∞v

153

NH⁺

imidogen cation

²Π

C_∞v

154

phosphorus monohydride

³Σ^-

C_∞v

155

phosphorus monohydride

¹Δ

C_∞v

156

PH^-

phosphorus monohydride anion

²Π

C_∞v

157

PH⁺

phosphorus monohydride cation

²Π

C_∞v

158

AsH

Arsenic monohydride

³Σ

C_∞v

159

AsH

Arsenic monohydride

¹Σ

C_∞v

160

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

161

ND₂

Amidogen-d2

²B₁

C_2v

162

NH₂

Amino radical

²B₁

C_2v

163

NH₂^-

amino anion

¹A₁

C_2v

164

NH₂⁺

Amino cation

³B₁

C_2v

165

NH₂⁺

Amino cation

¹A₁

C_2v

166

PH₂

Phosphino radical

²B₁

C_2v

167

PH₂^-

Phosphino anion

¹A₁

C_2v

168

PH₂⁺

Phosphino cation

¹A₁

C_2v

169

AsH₂

Arsenic dihydride

²A₁

C_2v

170

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

171

ND₃

Ammonia-d3

¹A₁

C_3v

172

NH₃

Ammonia

¹A₁

C_3v

173

NH₃^-

Ammonia anion

²A₁

C_3v

174

NH₃⁺

ammonia cation

²A₂^"

D_3h

175

PH₃

Phosphine

¹A₁

C_3v

176

PH₃⁺

Phosphine cation

²A₁

C_3v

177

AsH₃

Arsine

¹A₁

C_3v

178

AsH₃⁺

Arsine cation

²A₁

C_3v

179

AsH₄⁺

Arsonium

180

NH₄

Ammonium radical

181

NH₄⁺

ammonium cation

¹A₁

T_d

182

PH₄

Phosphoranyl radical

183

PH₄⁺

phosphonium cation

184

Oxygen atom

³S

K_h

185

O^-

Oxygen atom anion

²P

K_h

186

O⁺

Oxygen atom cation

⁴S

K_h

187

Sulfur atom

³P

K_h

188

Sulfur atom

189

S^-

Sulfur atom anion

²P

K_h

190

S⁺

Sulfur atom cation

⁴S

K_h

191

Selenium atom

³P

K_h

192

Se^-

Selenium atom anion

²P

K_h

193

Se⁺

Selenium atom cation

⁴S

K_h

194

Hydroxyl-d

²Π

C_∞v

195

Hydroxyl radical

²Π

C_∞v

196

OH^-

hydroxide anion

¹Σ

C_∞v

197

OH⁺

hydoxyl cation

³Σ

C_∞v

198

OH⁺

hydoxyl cation

¹Σ

C_∞v

199

Mercapto-d

²Π

C_∞v

200

Mercapto radical

²Π

C_∞v

201

HS^-

mercapto anion

¹Σ

C_∞v

202

HS⁺

sulfur monohydride cation

³Σ

C_∞v

203

CrH

Chromium hydride

⁶Σ

C_∞v

204

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

205

HSe

Selenium monohydride

²Π

C_∞v

206

HSe^-

selenium monohydride anion

¹Σ

C_∞v

207

HSe⁺

selenium monohydride cation

³Σ

C_∞v

208

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

209

D₂O

Deuterium oxide

¹A₁

C_2v

210

H₂O

Water

¹A₁

C_2v

211

H₂O^-

water anion

²A₁

C_2v

212

H₂O^-

water anion

²A^'

C_s

213

H₂O⁺

water cation

²B₁

C_2v

214

HDO

Water-d1

¹A₁

C_2v

215

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

216

H₂S

Hydrogen sulfide

¹A₁

C_2v

217

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

218

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

219

H₂Se

Hydrogen selenide

¹A₁

C_2v

220

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

221

H₃O⁺

hydronium cation

¹A₁

C_3v

222

H₃S⁺

Sulfonium cation

¹A₁

C_3v

223

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

224

Fluorine atom

²P

K_h

225

F^-

Fluorine atom anion

¹S

K_h

226

F⁺

Fluorine atom cation

³S

K_h

227

F⁺

Fluorine atom cation

¹D

K_h

228

Chlorine atom

²P

K_h

229

Cl^-

Chlorine atom anion

¹S

K_h

230

Cl⁺

Chlorine atom cation

³P

K_h

231

Cl⁺

Chlorine atom cation

¹D

K_h

232

Bromine atom

²P

K_h

233

Br^-

Bromine atom anion

¹S

K_h

234

Br⁺

Bromine atom cation

³P

K_h

235

Hydrofluoric acid-d

¹Σ

C_∞v

236

Hydrogen fluoride

¹Σ

C_∞v

237

HF^-

hydrogen fluoride anion

²Σ

C_∞v

238

HF⁺

hydrogen fluoride cation

²Π

C_∞v

239

DCl

Hydrochloric acid-d

¹Σ

C_∞v

240

HCl

Hydrogen chloride

¹Σ

C_∞v

241

HCl^-

hydrogen chloride anion

²Σ

C_∞v

242

HCl⁺

hydrogen chloride cation

²Π

C_∞v

243

HBr

hydrogen bromide

¹Σ

C_∞v

244

HBr^-

hydrogen bromide anion

²Σ

C_∞v

245

HBr⁺

hydrogen bromide cation

²Π

C_∞v

246

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

247

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

248

Neon atom

¹S

K_h

249

Neon atom

250

Ne^-

Neon atom anion

²S

K_h

251

Ne⁺

Neon atom cation

²P

K_h

252

Argon atom

¹S

K_h

253

Ar^-

Argon atom anion

²S

K_h

254

Ar⁺

Argon atom cation

²P

K_h

255

Krypton atom

¹S

K_h

256

Kr⁺

Krypton cation

²P

K_h

257

HeLi⁺

Helium Lithium cation

258

NeH

neon hydrogen

²Σ

C_∞v

259

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

260

ArH⁺

Argon hydride cation

¹Σ

C_∞v

261

KrH⁺

Protonated Krypton

¹Σ

C_∞v

262

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

263

Li₂

Lithium diatomic

¹Σ_g

D_∞v

264

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

265

NaLi

lithium sodium

¹Σ

C_∞v

266

NaLi^-

lithium sodium anion

²Σ

C_∞v

267

Na₂

Sodium diatomic

¹Σ_g

D_∞h

268

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

269

LiBe

Lithium Beryllium

²Σ

C_∞v

270

LiMg

Lithium magnesium

²Σ

C_∞v

271

NaMg

Sodium Magnesium

²Σ

C_∞v

272

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

273

Be₂

Beryllium diatomic

³Π_g

D_∞h

274

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

275

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

276

BeMg

Beryllium Magnesium

¹Σ

C_∞v

277

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

278

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

279

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

280

LiB

Lithium boride

³Π

C_∞v

281

LiAl

Lithium Aluminum

282

NaAl

Sodium aluminum

¹Σ

C_∞v

283

BeB

Beryllium monoboride

²Π

C_∞v

284

B₂

Boron diatomic

³Σ_g

D_∞h

285

B₂

Boron diatomic

¹Σ_g

D_∞h

286

B₂

Boron diatomic

⁵Σ_u

D_∞h

287

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

288

B₂⁺

Boron diatomic cation

²Π

D_∞h

289

BAl

Boron Aluminum

³Σ

C_∞v

290

Al₂

Aluminum diatomic

³Σ_g

D_∞h

291

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

292

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

293

BGa

Boron Gallium

³Σ

C_∞v

294

AlGa

Aluminum Gallium

³Σ

C_∞v

295

AlGa

Aluminum Gallium

¹Σ

C_∞v

296

Ga₂

Gallium diatomic

³P_iu

297

HBBH

Diborane(2)

³Σ_G

D_∞h

298

LiBH₄

Lithium borohydride

¹A₁

C_3v

299

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

300

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

301

B₂H₆

Diborane

¹A_g

D_2h

302

B₂H₆⁺

Diborane cation

303

Al₂H₆

dialane

¹A_G

D_2h

304

Ga₂H₆

digallane

¹A_G

D_2h

305

LiC

Lithium Carbide

⁴Σ

C_∞v

306

BeC

Beryllium Carbide

³Σ^-

C_∞v

307

BeC

Beryllium Carbide

308

boron monocarbide

⁴Σ^-

C_∞v

309

boron monocarbide

²Π

C_∞v

310

BC^-

boron monocarbide anion

³Π_u

C_∞v

311

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

312

BC⁺

boron monocarbide cation

³Σ

C_∞v

313

BC⁺

boron monocarbide cation

¹Σ

C_∞v

314

AlC

Aluminum carbide

⁴Σ

C_∞v

315

BSi

Boron silicide

⁴Σ

C_∞v

316

BSi

Boron silicide

²Σ

C_∞v

317

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

318

C₂

Carbon diatomic

³Π_u

D_∞h

319

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

320

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

321

C₂⁺

carbon diatomic cation

²Π

D_∞h

322

SiC

silicon monocarbide

³Σ

C_∞v

323

SiC

silicon monocarbide

¹Σ

C_∞v

324

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

325

SiC⁺

silicon monocarbide cation

²Π

C_∞v

326

Si₂

Silicon diatomic

³Σ_g

D_∞h

327

Si₂

Silicon diatomic

¹Σ_g

D_∞h

328

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

329

Si₂⁺

silcon diatomic cation

²Π

D_∞h

330

GeC

Germanium monocarbide

¹Σ

C_∞v

331

GeC

Germanium monocarbide

332

SiGe

Silicon Germanium

333

Ge₂

Germanium diatomic

³Σ_g

D_∞h

334

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

335

C₂H

Ethynyl radical

²Σ

C_∞v

336

C₂H

Ethynyl radical

337

C₂H^-

Ethynyl anion

¹Σ

C_∞v

338

C₂H⁺

Ethynyl cation

³Π

C_∞v

339

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

340

C₂H₂

Acetylene

¹Σ_g

D_∞h

341

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

342

C₂H₂⁺

acetylene cation

343

CCH₂

vinylidene

³B₂

C_2v

344

H₂CC^-

vinylidene anion

345

HCCH^-

acetylene anion

346

HCCH^-

acetylene anion

347

Si₂H₂

disilyne

348

Si₂H₂

disilyne

349

Si₂H₂

disilyne

350

Si₂H₂

disilyne

351

CH₃Li

methyl lithium

¹A₁

C_3v

352

CH₂BH

methyleneborane

¹A₁

C_2v

353

C₂H₃

vinyl

²A^'

C_s

354

C₂H₃^-

vinyl anion

¹A^'

C_s

355

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

356

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

357

C₂H₄

Ethylene

¹A_g

D_2h

358

C₂H₄^-

Ethylene anion

²B_2g

D_2h

359

C₂H₄^-

Ethylene anion

²A_g

C_2h

360

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

361

C₂H₄⁺

Ethylene cation

²B₃

D₂

362

CH₃CH

methylmethylene

³A^"

C_s

363

CH₂SiH₂

silaethylene

¹A₁

C_2v

364

Si₂H₄

Disilene

365

Si₂H₄

Disilene

366

Si₂H₄

Disilene

367

CH₃BH₂

methylborane

¹A^'

C_s

368

C₂H₅

Ethyl radical

²A^'

C_s

369

C₂H₅^-

Ethyl anion

¹A^'

C_s

370

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

371

C₂H₆

Ethane

¹A_1g

D_3d

372

C₂H₆

Ethane

¹A₁^'

D_3h

373

C₂H₆⁺

ethane cation

²B_g

C_2h

374

C₂H₆⁺

ethane cation

²A_g

C_i

375

CH₃SiH₃

methyl silane

¹A₁

C₃

376

Si₂H₆

disilane

¹E_u

D_3d

377

GeH₃CH₃

methyl germane

¹A₁

C_3v

378

C₂H₇⁺

Ethane, protonated

¹A

C₂

379

LiN

Lithium Nitride

³Σ

C_∞v

380

LiN

Lithium Nitride

¹Σ

C_∞v

381

LiP

Lithium monophosphide

382

LiP

Lithium monophosphide

383

BeN

Beryllium mononitride

⁴Σ

C_∞v

384

BeN

Beryllium mononitride

²Π

C_∞v

385

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

386

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

387

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

388

MgN

Magnesium Nitride

389

MgN

Magnesium Nitride

390

BN^-

boron nitride anion

²Σ

C_∞v

391

AlN^-

aluminum mononitride anion

²Σ

C_∞v

392

Boron monophosphide

³Π

C_∞v

393

Boron monophosphide

¹Σ

C_∞v

394

AlP

Aluminum monophosphide

³Σ

C_∞v

395

AlP

Aluminum monophosphide

³Π

C_∞v

396

AlP

Aluminum monophosphide

¹Σ

C_∞v

397

GaN

Gallium mononitride

³Π

C_∞v

398

GaN

Gallium mononitride

¹Σ

C_∞v

399

GaP

Gallium monophosphide

³Σ

C_∞v

400

GaP

Gallium monophosphide

¹Σ

C_∞v

401

GaAs

Gallium arsenide

³Π

402

GaAs

Gallium arsenide

¹Σ

403

boron nitride

³Π

C_∞v

404

boron nitride

¹Σ

C_∞v

405

BN⁺

boron nitride cation

²Π

C_∞v

406

AlN

Aluminum nitride

³Π_i

C_∞v

407

AlN

Aluminum nitride

¹Σ

C_∞v

408

Cyano radical

²Σ

C_∞v

409

CN^-

cyanide anion

¹Σ

C_∞v

410

Carbon monophosphide

²Σ

C_∞v

411

CP^-

carbon monophosphide anion

¹Σ

C_∞v

412

CP⁺

carbon monophosphide cation

³Σ

C_∞v

413

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

414

SiN

Silicon nitride

²Σ

C_∞v

415

SiN^-

silicon mononitride anion

¹Σ

C_∞v

416

SiP

Silicon monophosphide

²Π

C_∞v

417

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

418

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

419

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

420

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

421

N₂

Nitrogen diatomic

422

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

423

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

424

Phosphorus mononitride

¹Σ

C_∞v

425

PN^-

phosphorus nitride anion

²Π

C_∞v

426

PN⁺

phosphorus nitride cation

²Π

C_∞v

427

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

428

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

429

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

430

AsN

Arsenic mononitride

¹Σ

C_∞v

431

AsP

Arsenic monophosphide

¹Σ

C_∞v

432

As₂

Arsenic diatomic

¹Σ_g

D_∞h

433

HNB

hydrogen nitrogen boron

²Σ

C_∞v

434

HCN

Hydrogen cyanide

¹Σ

C_∞v

435

HCN^-

Hydrogen cyanide anion

²A^'

C_s

436

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

437

HNC⁺

hydrogen isocyanide cation

438

HCP

Phosphaethyne

¹Σ

C_∞v

439

HCP⁺

Phosphaethyne cation

440

NNH

Dinitrogen monohydride

²A^'

C_s

441

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

442

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

443

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

444

LiNH₂

lithium amide

445

HBNH

Boranimine

¹Σ

C_∞v

446

CNH₂

Aminomethylidyne radical

²B₂

C_2v

447

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

448

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

449

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

450

HCNH

methyleneazane

²A^'

CS cis

451

HCNH

methyleneazane

²A^'

CS trans

452

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

453

H₂NN

Isodiazene

454

N₂H₂

(E)-diazene

¹A_g

C_2h

455

N₂H₂

(Z)-Diazene

¹A₁

C_2v

456

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

457

CH₂NH

Methanimine

¹A^'

C_s

458

CH₂NH⁺

Methanimine cation

459

CHNH₂

aminomethylene

460

CHNH₂⁺

Aminocarbene cation

461

CH₂PH

Phosphaethene

¹A^'

C_s

462

BH₂NH₂

Boranamine

463

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

464

N₂H₄

Hydrazine

¹A

C₂

465

N₂H₄⁺

hydrazine cation

²A_G

C_2h

466

P₂H₄

Diphosphine

¹A

C₂

467

CH₃NH₂

methyl amine

¹A^'

C_s

468

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

469

CH₃PH₂

Methyl phosphine

¹A^'

C_s

470

SiH₃NH₂

Silane, amino

471

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

472

BH₃PH₃

borane phosphine

473

BH₃NH₃

borane ammonia

¹A₁

C_3v

474

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

475

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

476

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

477

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

478

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

479

N₂H₇⁺

ammonia ammonium dimer

480

LiO

lithium oxide

²Σ

C_∞v

481

LiO^-

lithium oxide anion

¹Σ

C_∞v

482

LiO^-

lithium oxide anion

³Σ

C_∞v

483

LiO⁺

lithium oxide cation

¹Σ

C_∞v

484

LiS

Lithium monosulfide

²Π

C_∞v

485

NaO

sodium monoxide

²Σ

C_∞v

486

NaO^-

sodium oxide anion

¹Σ

C_∞v

487

LiSe

Lithium monoselenide

488

BeO

beryllium oxide

¹Σ

C_∞v

489

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

490

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

491

BeS

beryllium sulfide

¹Σ

C_∞v

492

MgO

magnesium oxide

¹Σ⁺

C_∞v

493

MgO⁺

magnesium oxide cation

²Π

C_∞v

494

MgS

magnesium sulfide

¹Σ

C_∞v

495

MgS^-

magnesium sulfide anion

²Σ

C_∞v

496

MgS⁺

magnesium sulfide cation

²Π

C_∞v

497

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

498

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

499

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

500

boron monoxide

²Σ

C_∞v

501

BO^-

boron monoxide anion

¹Σ

C_∞v

502

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

503

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

504

boron sulfide

²Σ

C_∞v

505

BS^-

boron monosulfide anion

¹Σ

C_∞v

506

BS⁺

boron monosulfide cation

¹Σ

C_∞v

507

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

508

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

509

ScO

Scandium monoxide

²Σ

C_∞v

510

GaO

Gallium monoxide

²Σ

C_∞v

511

GaS

Gallium monosulfide

512

Carbon monoxide

¹Σ

C_∞v

513

Carbon monoxide

³Π

C_∞v

514

CO^-

carbon monoxide anion

²Π

C_∞v

515

CO⁺

carbon monoxide cation

²Σ

C_∞v

516

carbon monosulfide

¹Σ

C_∞v

517

CS^-

carbon monosulfide anion

²Π

C_∞v

518

SiO

Silicon monoxide

¹Σ

C_∞v

519

SiO^-

silicon monoxide anion

²Π

C_∞v

520

SiS

silicon monosulfide

¹Σ

C_∞v

521

SiS^-

silicon monosulfide anion

²Π

C_∞v

522

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

523

TiO

Titanium monoxide

³Δ

C_∞v

524

CSe

Carbon monoselenide

¹Σ

C_∞v

525

CSe^-

Carbon monoselenide anion

²Π

C_∞v

526

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

527

GeO

Germanium monoxide

¹Σ

C_∞v

528

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

529

GeS

Germanium monosulfide

¹Σ

C_∞v

530

SiSe

Silicon Monoselenide

531

SiSe⁺

Silicon Monoselenide cation

532

GeSe

Germanium monoselenide

533

Nitric oxide

²Π

C_∞v

534

NO^-

nitric oxide anion

³Σ

C_∞v

535

NO^-

nitric oxide anion

¹Δ

C_∞v

536

NO⁺

nitric oxide cation

¹Σ

C_∞v

537

Mononitrogen monosulfide

²Π

C_∞v

538

NS^-

nitrogen sulfide anion

³Σ

C_∞v

539

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

540

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

541

Phosphorus monoxide

²Π

C_∞v

542

PO^-

phosphorus monoxide anion

³Σ

C_∞v

543

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

544

phosphorus sulfide

²Σ

C_∞v

545

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

546

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

547

Vanadium monoxide

⁴Σ^-

548

AsO

Arsenic monoxide

²Π

C_∞v

549

NSe

Nitrogen monoselenide

²Π

C_∞v

550

AsS

Arsenic monosulfide

²Π

C_∞v

551

PSe

Phosphorus monoselenide

²Π

C_∞v

552

AsSe

Arsenic monoselenide

²Π

C_∞v

553

O₂

Oxygen diatomic

³Σ_g

D_∞h

554

O₂

Oxygen diatomic

¹Δ_g

D_∞h

555

O₂^-

oxygen diatomic anion

²Π

D_∞h

556

O₂^--

dioxygen dianion

557

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

558

Sulfur monoxide

³Σ

C_∞v

559

Sulfur monoxide

¹Σ

C_∞v

560

SO^-

sulfur monoxide anion

²Π

C_∞v

561

SO⁺

sulfur monoxide cation

²Π

C_∞v

562

S₂

Sulfur diatomic

³Σ_g

D_∞h

563

S₂

Sulfur diatomic

¹Σ

D_∞h

564

S₂^-

sulfur diatomic anion

²Π

D_∞h

565

S₂⁺

sulfur diatomic cation

²Π

D_∞h

566

SeO

Selenium monoxide

³Σ

C_∞v

567

SeO

Selenium monoxide

¹?

C_∞v

568

SeO^-

selenium monoxide anion

²Π

C_∞v

569

SeO⁺

selenium monoxide cation

²Π

C_∞v

570

SeS

Selenium monosulfide

³Σ

C_∞v

571

SeS^-

selenium monosulfide anion

²Π

C_∞v

572

SeS⁺

selenium monosulfide cation

²Π

C_∞v

573

Se₂

Selenium diatomic

³Σ_g

D_∞h

574

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

575

Se₂^-

selenium diatomic anion

²Π

D_∞h

576

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

577

LiOH

lithium hydroxide

¹Σ

C_∞v

578

BeOH

beryllium monohydroxide

²A^'

C_s

579

BeOH

beryllium monohydroxide

²Σ

C_∞v

580

HBO

Boron hydride oxide

¹Σ

C_∞v

581

HBS

hydrogen boron sulfide

¹Σ

C_∞v

582

COH

Hydroxymethylidyne

583

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

584

HCO

Formyl radical

²A^'

C_s

585

HCO^-

formyl anion

¹A^'

C_s

586

HCO⁺

Formyl cation

¹Σ

C_∞v

587

HCS^-

Thioformyl anion

¹A^'

C_s

588

HNO

Nitrosyl hydride

¹A^'

C_s

589

HNO^-

Nitrosyl hydride anion

²A^"

C_s

590

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

591

NOH

Hydroxyimidogen

³A^"

C_s

592

NOH⁺

O-protonated nitric oxide

²A^'

C_s

593

HNS

Sulfur imide

¹A^'

C_s

594

HNS^-

Sulfur imide anion

²A

C_s

595

HO₂

Hydroperoxy radical

²A^"

C_s

596

HO₂^-

Hydroperoxy anion

¹A^'

C_s

597

HO₂⁺

Hydroperoxy cation

³A^"

C_s

598

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

599

HSO⁺

Sulfur Monoxide, S-protonated

600

SOH

Sulfur Hydroxide

601

SOH⁺

Sulfur Monoxide, protonated

602

HS₂

Thiosulfeno radical

²A^"

C_s

603

H₂CO

Formaldehyde

¹A₁

C_2v

604

H₂CO^-

formaldehyde anion

²A^'

C_s

605

H₂CO^-

formaldehyde anion

606

H₂CO⁺

formaldehyde cation

²B₂

C_2v

607

HOCH

hydroxycarbene

¹A^'

CS trans

608

HOCH

hydroxycarbene

¹A^'

CS cis

609

H₂CS

Thioformaldehyde

¹A₁

C_2v

610

H₂CS^-

thioformaldehyde anion

611

H₂CS^-

thioformaldehyde anion

612

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

613

H₂CSe

Selenoformaldehyde

614

H₂NO

nitroxide

²B₁

C_2v

615

H₂NO

nitroxide

²A^'

C_s

616

H₂O₂

Hydrogen peroxide

¹A

C₂

617

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

618

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

619

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

620

H₂OO

water oxide

621

HOSH

hydrogen thioperoxide

622

H₂S₂

Disulfane

¹A

C₂

623

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

624

H₂Se₂

hydrogen diselenide

625

CH₂OH

Hydroxymethyl radical

²A

C₁

626

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

627

CH₃O

Methoxy radical

²A^'

C₁

628

CH₃O^-

methoxy anion

¹A₁

C_3v

629

CH₃O⁺

Methoxy cation

³A₁

C_3v

630

CH₃S

thiomethoxy

²A^'

C_3v

631

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

632

NH₂OH

hydroxylamine

¹A^'

C_s

633

NH₂OH⁺

Hydroxylamine cation

634

NH₃O

Ammonia Oxide

¹A₁

C_3v

635

H₂POH

Phosphinous acid

¹A₁^'

CS trans

636

H₂POH

Phosphinous acid

¹A₁^'

CS cis

637

H₃PO

Phosphine oxide

¹A₁

C_3v

638

NH₂SH

Thiohydroxylamine

639

NH₂SH

Thiohydroxylamine

640

NH₃S

sulfidoazane

641

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

642

CH₃OH

Methyl alcohol

¹A^'

C_s

643

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

644

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

645

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

646

CH₃OH⁺

Methyl alcohol cation

²A

C₁

647

CH₃SH

Methanethiol

¹A^'

C_s

648

CH₃SH⁺

Methanethiol cation

²A^"

C_s

649

SiH₃OH

silanol

650

CH₃SeH

Methane selenol

¹A^'

C_s

651

NH₂OH₂⁺

protonated hydroxylamine

652

NH₃OH⁺

N-protonated hydroxylamine

653

H₂OH₂O

water dimer

¹A^'

C_s

654

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

655

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

656

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

657

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

658

LiF

lithium fluoride

¹Σ

C_∞v

659

LiCl

lithium chloride

¹Σ

C_∞v

660

LiCl^-

lithium chloride anion

²Σ

C_∞v

661

NaF

sodium fluoride

¹Σ

C_∞v

662

NaF⁺

sodium fluoride cation

²Σ

C_∞v

663

LiBr

Lithium Bromide

¹Σ

C_∞v

664

LiBr^-

lithium bromide anion

²Σ

C_∞v

665

NaBr

Sodium Bromide

¹Σ

C_∞v

666

NaBr^-

sodium bromide anion

²Σ

C_∞v

667

LiF^-

lithium fluoride anion

²Σ

C_∞v

668

LiF⁺

lithium fluoride cation

²Π

C_∞v

669

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

670

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

671

BeCl

beryllium monochloride

²Σ

C_∞v

672

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

673

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

674

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

675

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

676

TiCl

Titanium Monochloride

⁴Σ

C_∞v

677

ZnF

Zinc monofluoride

²Σ

C_∞v

678

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

679

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

680

Boron monofluoride

¹Σ

C_∞v

681

BF^-

Boron monofluoride anion

²Π

C_∞v

682

BF⁺

Boron monofluoride cation

²Σ

C_∞v

683

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

684

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

685

BCl

boron monochloride

¹Σ

C_∞v

686

BCl^-

boron monochloride anion

²Π

C_∞v

687

BCl⁺

boron monochloride cation

²Σ

C_∞v

688

AlCl

Aluminum monochloride

¹Σ

C_∞v

689

AlCl^-

aluminum monochloride anion

²Π

C_∞v

690

ScF

Scandium monofluoride

¹Σ

C_∞v

691

BBr

Boron monobromide

¹Σ

C_∞v

692

GaF

Gallium monofluoride

¹Σ

C_∞v

693

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

694

AlBr

Aluminum monobromide

695

GaCl

Gallium monochloride

¹Σ_G

C_∞v

696

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

697

GaBr

Gallium monobromide

698

Fluoromethylidyne

²Π

C_∞v

699

CF^-

carbon monofluoride anion

³Σ

C_∞v

700

CF^-

carbon monofluoride anion

¹Σ

C_∞v

701

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

702

CCl

carbon monochloride

²Π

C_∞v

703

CCl^-

carbon monochloride anion

³Σ

C_∞v

704

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

705

SiF

silicon monofluoride

²Π

C_∞v

706

SiF^-

silicon monofluoride anion

³Σ

C_∞v

707

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

708

SiCl

Clorosilylidyne

²Π

C_∞v

709

SiCl^-

silicon monochloride anion

³Σ

C_∞v

710

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

711

CBr

Carbon monobromide

²Π

C_∞v

712

GeF

Germanium monofluoride

²Π

C_∞v

713

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

714

GeCl

Germanium monochloride

²Π

C_∞v

715

GeCl⁺

Germanium monochloride cation

716

SiBr

Silicon monobromide

²Π

C_∞v

717

SiBr⁺

Silicon monobromide cation

718

nitrogen fluoride

³Σ

C_∞v

719

nitrogen fluoride

¹Σ

C_∞v

720

NF^-

nitrogen monofluorine anion

²Π

C_∞v

721

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

722

NCl

nitrogen monochloride

³Σ

C_∞v

723

NCl

nitrogen monochloride

¹Σ

C_∞v

724

NCl^-

nitrogen monochloride anion

²Π

C_∞v

725

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

726

phosphorus monofluoride

³Σ

C_∞v

727

phosphorus monofluoride

¹Δ

C_∞v

728

PF^-

phosphorus monofluoride anion

²Π

C_∞v

729

PCl

phosphorus chloride

³Σ

C_∞v

730

PCl

phosphorus chloride

¹Σ

C_∞v

731

PCl^-

phosphorus monochloride anion

²Π

C_∞v

732

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

733

AsF

Arsenic monofluoride

³Σ

C_∞v

734

AsF

Arsenic monofluoride

¹Δ

C_∞v

735

NBr

nitrogen monobromide

³Σ^-

C_∞v

736

AsCl

Arsenic monochloride

³Σ

C_∞v

737

PBr

Phosphorus monobromide

738

Oxygen monofluoride

²Π

C_∞v

739

FO^-

flourine oxide anion

¹Σ

C_∞v

740

FO⁺

fluorine monoxide cation

³Σ

C_∞v

741

ClO

Monochlorine monoxide

²Π

C_∞v

742

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

743

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

744

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

745

Monosulfur monofluoride

²Π

C_∞v

746

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

747

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

748

SCl

sulfur monochloride

²Π

C_∞v

749

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

750

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

751

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

752

BrO

Bromine monoxide

²Π

C_∞v

753

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

754

BrO⁺

Bromine monoxide cation

755

SeF

Selenium monofluoride

²Π

C_∞v

756

SBr

Sulfur monobromide radical

757

SBr⁺

Sulfur monobromide cation

758

SeCl

Selenium monochloride

²Π

C_∞v

759

SeBr

Selenium monobromide

760

BrCl

Bromine monochloride

¹Σ

C_∞v

761

F₂

Fluorine diatomic

¹Σ_g

D_∞h

762

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

763

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

764

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

765

ClF⁺

clorine monofluoride cation

²Π

C_∞v

766

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

767

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

768

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

769

BrF

Bromine monofluoride

¹Σ

C_∞v

770

BrF^-

bromine fluoride anion

²Σ

C_∞v

771

BrF⁺

bromine fluoride cation

²Π

C_∞v

772

BrCl^-

bromine chloride anion

²Σ

C_∞v

773

Br₂

Bromine diatomic

¹Σ_g

D_∞h

774

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

775

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

776

HCF

Fluoromethylene

¹A^'

C_s

777

HCF

Fluoromethylene

³A^"

C_s

778

HCCl

Chloromethylene

¹A^'

C_s

779

HCCl

Chloromethylene

³A^"

C_s

780

HSiF

fluorosilylene

781

HSiCl

Chlorosilylene

782

HSiBr

monobromosilylene

783

CHBr

bromomethylene

¹A^'

C_s

784

CHBr

bromomethylene

³A^"

C_s

785

HOF

Hypofluorous acid

¹A^'

C_s

786

DOCl

Hypochlorous acid-d

¹A^'

C_s

787

HOCl

hypochlorous acid

¹A^'

C_s

788

HOCl⁺

hypochlorous acid cation

789

HOBr

Hypobromous acid

¹A^'

C_s

790

HOBr⁺

Hypobromous acid cation

²A^"

C_s

791

F₂H⁺

Fluorine, protonated

¹A^'

C_s

792

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

793

ClFH⁺

Chlorine fluoride, F-protonated

794

FClH⁺

Chlorine fluoride, Cl-protonated

795

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

796

CH₂Br

bromomethyl radical

²A^'

C_s

797

CH₂Br

bromomethyl radical

798

CH₂F

fluoromethyl radical

²A

C_s

799

CH₂F⁺

fluoromethyl cation

800

CH₂Cl⁺

chloromethyl cation

801

CH₂Cl

chloromethyl radical

²A^'

C_s

802

CH₂Cl

chloromethyl radical

²B₁

C_2v

803

NH₂F

monofluoroamine

¹A^'

C_s

804

NH₂Cl

chloramine

¹A^'

C_s

805

CH₃F⁺

methyl fluoride cation

806

CD₃F

methylfluoride-d3

¹A₁

C_3v

807

CH₃F

Methyl fluoride

¹A₁

C_3v

808

CD₃Cl

methyl chloride d3

¹A₁

C_3v

809

CH₃Cl

Methyl chloride

¹A₁

C_3v

810

CH₃Cl⁺

Methyl chloride cation

811

SiH₃F

monofluorosilane

¹A₁

C_3v

812

SiH₃Cl

chlorosilane

¹A₁

C₁

813

CH₃Br

methyl bromide

¹A₁

C_3v

814

GeH₃F

monofluorogermane

815

GeH₃Cl

monochlorogermane

816

SiH₃Br

bromosilane

¹A₁

C_3v

817

NH₃Cl⁺

protonated monochloroammonia

818

CH₃ClH⁺

methyl chloride, protonated

819

NH₄Cl

Ammonium chloride

820

LiNe⁺

Lithium Neon cation

821

Ne₂

Neon diatomic

¹Σ_g

D_∞h

822

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

823

Ar₂

Argon diatomic

¹S_g

D_∞h

824

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

825

Li₃

Lithium trimer

²B₂

C_2v

826

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

827

C₃

carbon trimer

¹Σ_g

D_∞h

828

C₃

carbon trimer

¹A₁

C_2v

829

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

830

SiC₂

Silicon dicarbide

831

C₃H₃

cyclopropenyl radical

²A^'

C_s

832

C₃H₃

Propargyl radical

²B₁

C_s

833

C₃H₃^-

Propargyl anion

¹A^'

C_s

834

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

835

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

836

C₃H₄

cyclopropene

¹A₁

C_2v

837

CH₂CCH₂

allene

¹A₁

D_2d

838

CH₃CCH

propyne

¹A^'

C_3v

839

C₃H₅

Allyl radical

²A₂

C_2v

840

C₃H₅⁺

Allyl cation

¹A₁

C_2v

841

CH₃CHCH

1-propenyl radical

²A^'

C_s

842

C₃H₆

Cyclopropane

¹A₁^'

D_3h

843

CH₂CHCH₃

Propene

¹A^'

C_s

844

C₃H₇

n-Propyl radical

²A^"

C₁

845

C₃H₇⁺

cyclopropane, protonated

846

CH₃CHCH₃

Isopropyl radical

²A

C₂

847

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

848

C₃H₈

Propane

¹A₁

C_2v

849

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

850

Si₃H₈

trisilane

851

LiCN

lithium cyanide

¹Σ

C*V LiCN

852

LiCN

lithium cyanide

¹A^'

C_s

853

LiCN

lithium cyanide

¹Σ

C*V LiNC

854

NaCN

Sodium Cyanide

¹Σ

C_∞v

855

NaCN

Sodium Cyanide

¹A

C_s

856

NaCN

Sodium Cyanide

¹Σ

C_∞v

857

ZnCN

Zinc monocyanide

²Σ

C_∞v

858

ZnNC

Zinc isocyanide

²Σ

C_∞v

859

AlCN

Aluminum monocyanide

860

AlNC

Aluminum isocyanide

861

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

862

CNN

Diazocarbene

863

NCN

Cyanoimidogen

³Σ_g

D_∞h

864

NCN

Cyanoimidogen

¹Σ_g

D_∞h

865

N₃

azide radical

²Π_g

D_∞h

866

N₃⁺

azide cation

³Σ_g

D_∞h

867

N₃⁺

azide cation

³Σ

C_∞v

868

HCCN

cyanomethylene

³A^"

C_s

869

HCCN

cyanomethylene

³Σ

C_∞v

870

HCCN

cyanomethylene

871

HN₃

hydrogen azide

¹A^'

C_s

872

HN₃⁺

Hydrazoic acid cation

873

HNCNH

diiminomethane

¹A

C₂

874

CH₂N₂

diazirine

¹A₁

C_2v

875

CH₂NN

diazomethane

¹A₁

C_2v

876

NH₂CN

cyanamide

¹A^'

C_s

877

NH₂CN

cyanamide

¹A₁

C_2v

878

HNNNH⁺

1,2-Triazadienium

879

NH₂NN⁺

hydrazoic acid, protonated

880

CH₃CN

Acetonitrile

¹A₁

C_3v

881

CH₃CN^-

acetonitrile anion

²E

C_3v

882

CH₃CN^-

acetonitrile anion

²A^'

C_s

883

CH₃CN⁺

Acetonitrile cation

²E

C_3v

884

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

885

CHNCH₂

2H-Azirine

886

CHNHCH

1H-Azirine

887

H₂CCNH

Ethenimine

888

H₂CNCH

methyleneaminomethylene

889

HCCNH₂

Ethynamine

890

HCNCH₂⁺

2H-Azirine cation

891

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

892

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

893

NH₂CNH⁺

cyanamide, cn protonated

894

NH₃CN⁺

cyanamide, amine protonated

895

CH₂CHNH

vinylazine

²A^"

CS cis

896

CH₂CHNH

vinylazine

²A^"

CS trans

897

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

898

NHCHNH₂

aminomethanimine

¹A

C₁

899

C₂H₅N

Aziridine

¹A^'

C₁

900

CH₂CHNH₂

aminoethene

¹A

C₁

901

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

902

CH₃CHNH

ethanimine

¹A^'

CS NH up

903

CH₃CHNH

ethanimine

¹A^'

CS NH down

904

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

905

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

906

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

907

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

908

CH₃CH₂NH₂

Ethylamine

909

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

910

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

911

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

912

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

913

Li₂O

dilithium oxide

¹Σ_g

D_∞h

914

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

915

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

916

Li₂S

dilithium sulfide

¹A₁

C_2v

917

Na₂O

disodium monoxide

¹Σ_g

Linear

918

Na₂O

disodium monoxide

¹A₁

C_2v

919

Na₂S

Sodium sulfide

920

Na₂S

Sodium sulfide

921

LiO₂

Lithium dioxide

922

NaO₂

Sodium superoxide

923

CCO

Dicarbon monoxide

³Σ

C_∞v

924

CCO

Dicarbon monoxide

¹Π

C_∞v

925

CNO^-

fulminate

¹Σ

C_∞v

926

NCO

isocyanato radical

²Π

C_∞v

927

NCO^-

cyanate

¹Σ

C_∞v

928

SCN

thiocyanato radical

²Π

C_∞v

929

BO₂

Boron dioxide

²A^'

D_∞h

930

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

931

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

932

N₂O

Nitrous oxide

¹Σ

C_∞v

933

N₂O^-

Nitrous oxide anion

²A^'

C_s

934

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

935

NNS

Nitrogen sulfide

¹Σ

C_∞v

936

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

937

CO₂

Carbon dioxide

¹Σ_g

D_∞h

938

CO₂^-

Carbon dioxide anion

²A₁

C_2v

939

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

940

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

941

OCS

Carbonyl sulfide

¹Σ

C_∞v

942

SiO₂

silicon dioxide

¹Σ_g

D_∞h

943

CS₂

Carbon disulfide

¹Σ_g

D_∞h

944

CS₂^-

Carbon disulfide anion

²A₁

C_2v

945

TiO₂

Titanium dioxide

¹A₁

C_2v

946

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

947

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

948

OCSe

Carbonyl selenide

¹Σ

C_∞v

949

SCSe

Carbon sulfide selenide

950

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

951

CSe₂

Carbon diselenide

¹A₁

D_∞h

952

NO₂

Nitrogen dioxide

²A₁

C_2v

953

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

954

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

955

NSO

sulfinyl amidogen

956

PO₂

Phosphorus dioxide

²A₁

C_2v

957

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

958

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

959

SNO

Nitrogen oxide sulfide

960

AsO₂

Aresenic dioxide

²A₁

C_2v

961

O₃

Ozone

¹A₁

C_s

962

O₃^-

Ozone anion

²B₁

C_2v

963

O₃⁺

Ozone cation

²A₁

C_2v

964

SO₂

Sulfur dioxide

¹A₁

C_2v

965

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

966

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

967

SSO

Disulfur monoxide

¹A^'

C_s

968

S₃

Sulfur trimer

¹A₁

C_2v

969

S₃

Sulfur trimer

970

S₃^-

Sulfur trimer anion

²B₁

C_2v

971

S₃⁺

Sulfur trimer cation

²B₂

C_2v

972

SeO₂

Selenium dioxide

¹A₁

C_2v

973

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

974

HCCO

ketenyl radical

²Π

C_∞v

975

HCCO

ketenyl radical

²A^"

C_s

976

HCNO

fulminic acid

¹Σ

C_∞v

977

HCNO

fulminic acid

¹A^'

C_s

978

HNCO

Isocyanic acid

¹A^'

C_s

979

HNCS

Isothiocyanic acid

980

HSCN

thiocyanic acid

¹A^'

C_s

981

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

982

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

983

HCOO

formate neutral radical

²A^'

C_s

984

HOCO

Hydrocarboxyl radical

¹A^'

cis

985

HOCO

Hydrocarboxyl radical

¹A^'

trans

986

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

987

HNO₂

Nitrous acid

¹A^'

C_s

988

HNO₂⁺

nitrous acid cation

²A^'

C_s

989

O₃H⁺

protonated ozone

¹A^'

C_s

990

O₃H⁺

protonated ozone

991

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

992

C₂H₂O

Oxirene

¹A₁

C_2v

993

CH₂CO

Ketene

¹A₁

C_2v

994

CH₂CO⁺

Ketene cation

²B₁

C_2v

995

HCCOH

ethynol

¹A^'

C_s

996

CH₂CS

Thioketene

997

Be(OH)₂

Beryllium hydroxide

998

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

999

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1000

NH₂NO

Nitrosamide

¹A

C₁

1001

H₂COO

Dioxymethyl radical

²A^'

C_s

1002

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1003

HCOOH

Formic acid

¹A^'

C_s

1004

HCOOH

Formic acid

1005

H₂O₃

Hydrogen trioxide

¹A

C₂

1006

HSSSH

trisulfane

¹A

C₂

1007

HSSSH

trisulfane

¹A^'

C_s

1008

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1009

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1010

BH₃CO

Borane carbonyl

¹A₁

C_3v

1011

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1012

CH₂CHO

Vinyloxy radical

²A^"

C_s

1013

CH₂COH⁺

ketene, protonated

1014

CH₃CO

Acetyl radical

²A^'

C_s

1015

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1016

CH₂NOH

formaldoxime

¹A^'

C_s

1017

CH₃NO

nitrosomethane

¹A^'

C_s

1018

CHONH₂

formamide

¹A^'

Planar

1019

CHONH₂

formamide

¹A

Non-Planar

1020

CNOH₃

1,2-oxaziridine

¹A

C₁

1021

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1022

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1023

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1024

CHSNH₂

thioformamide

1025

NHCHSH

Methanimidothioic acid

1026

CH₂OOH

CH2OOH radical

²A

C₁

1027

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1028

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1029

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1030

C₂H₄O⁺

ethylene oxide cation

1031

CH₃CHO

Acetaldehyde

¹A^'

C_s

1032

CH₃CHO⁺

acetaldehyde cation

1033

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1034

C₂H₄S

Thiirane

¹A₁

C_2v

1035

CH₂CHSH

Ethenethiol

1036

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1037

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1038

NH₂CHOH⁺

Formamide, O-protonated

1039

CH₂(OH)₂

methanediol

¹A

C₂

1040

CH₃OOH

Methyl peroxide

¹A

C₁

1041

CH₃SSH

Hydrogen methyl disulfide

1042

HSCH₂SH

Methanedithiol

1043

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1044

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1045

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1046

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1047

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1048

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1049

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1050

CH₃OCH₂

methoxymethyl radical

²A

C₁

1051

NH₂CH₂OH

aminomethanol

1052

CH₃CH₂OH

Ethanol

¹A^'

C_s

1053

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1054

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1055

CH₃CH₂SH

ethanethiol

¹A

C₁

1056

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1057

CH₃SCH₃⁺

dimethyl sulfide cation

1058

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1059

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1060

CuF₂

Copper difluoride

²Π_g

D_∞h

1061

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1062

FCN

Cyanogen fluoride

¹Σ

C_∞v

1063

ClCN

chlorocyanogen

¹Σ

C_∞v

1064

BrCN

Cyanogen bromide

¹Σ

C_∞v

1065

FBO

Boron monofluoride monoxide

1066

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1067

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1068

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1069

BeBr₂

Beryllium bromide

1070

FCO

Carbonyl fluoride

²A^'

C_s

1071

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1072

ClCO

carbonyl monochloride

²A^'

C_s

1073

BF₂

Boron difluoride radical

²A₁

C_2v

1074

FNO

Nitrosyl fluoride

¹A^'

C_s

1075

ClNO

Nitrosyl chloride

¹A^'

C_s

1076

FNS

Thionitrosyl fluoride

¹A^'

C_s

1077

FSN

Thiazyl fluoride

¹A^'

C_s

1078

OPCl

Phosphorus oxychloride

1079

BrNO

Nitrosyl bromide

¹A^'

C_s

1080

CF₂

Difluoromethylene

¹A₁

D_∞h

1081

CF₂

Difluoromethylene

³B₁

C_2v

1082

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1083

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1084

CFCl

chlorofluoromethylene

¹A^'

C_s

1085

SiF₂

Silicon difluoride

¹A₁

C_2v

1086

SiF₂

Silicon difluoride

³B₁

C_2v

1087

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1088

CCl₂

dichloromethylene

¹A₁

C_2v

1089

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1090

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1091

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1092

GeF₂

Germanium difluoride

¹A₁

C_2v

1093

GeCl₂

Germanium dichloride

¹A₁

C_2v

1094

CBr₂

dibromomethylene

¹A₁

C_2v

1095

CBr₂

dibromomethylene

³B₁

C_2v

1096

FOO

Dioxygen monofluoride radical

²A^"

C_s

1097

FOO⁺

Fluorine dioxide cation

1098

ClOO

chloroperoxy radical

²A^"

C_s

1099

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1100

OClO

Chlorine dioxide

²B₁

D_∞h

1101

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1102

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1103

ClSO

Sulfur chloride oxide

²A^"

C_s

1104

ClS₂

Sulfur chloride

²A^"

C_s

1105

BrOO

Bromine dioxide

1106

OBrO

Bromine dioxide radical

²B₁

C_2v

1107

NF₂

Difluoroamino radical

²B₁

C_2v

1108

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1109

PF₂

Phosphorus difluoride

1110

PF₂⁺

Phosphorus difluoride cation

1111

FClO

chlorosyl fluoride

¹A^'

C_s

1112

F₂O

Difluorine monoxide

¹A₁

C_2v

1113

ClOF

Chlorine hypofluorite

¹A^'

C_s

1114

SF₂

sulfur difluoride

¹A₁

C_2v

1115

SF₂^-

sulfur difluoride anion

²A^'

C_s

1116

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1117

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1118

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1119

SCl₂

Sulfur dichloride

¹A₁

C_2v

1120

SeF₂

Selenium difluoride

1121

BrOCl

Bromine hypochlorite

¹A^'

C_s

1122

SeCl₂

Selenium Dichloride

1123

SBr₂

Sulfur dibromide

1124

SeBr₂

Selenium dibromide

1125

BrOBr

Bromine oxide

¹A₁

C_2v

1126

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1127

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1128

Br₃^-

tribromide anion

1129

SFCl

Sulfur chloride fluoride

1130

HCCF

Fluoroacetylene

¹Σ

C_∞v

1131

HCCCl

Chloroacetylene

¹Σ

C_∞v

1132

HCCBr

bromoacetylene

¹Σ

C_∞v

1133

HFCO

formyl fluoride

¹A^'

C_s

1134

HFCO⁺

formyl fluoride cation

²A^'

C_s

1135

COHCl

Formyl chloride

¹A^'

C_s

1136

COHBr

Formyl bromide

¹A^'

C_s

1137

BHF₂

Difluoroborane

¹A₁

C_2v

1138

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1139

CHCl₂

dichloromethyl radical

²B₁

C_2v

1140

CHCl₂

dichloromethyl radical

²A^'

C_s

1141

CHF₂

difluoromethyl radical

²A

C_s

1142

CHF₂⁺

difluoromethyl cation

1143

CHFCl

Chlorofluoromethyl radical

1144

CHFCl⁺

Chlorofluoromethyl cation

1145

CHCl₂⁺

dichloromethyl cation

1146

CHBr₂

dibromomethyl radical

1147

HOClO

Chlorous acid

¹A

C₁

1148

NHF₂

difluoramine

1149

NHCl₂

dichloroamine

1150

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1151

CH₂FCl

fluorochloromethane

¹A^'

C_s

1152

SiH₂F₂

difluorosilane

1153

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1154

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1155

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1156

CH₂Br₂

dibromomethane

¹A₁

C_2v

1157

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1158

CH₃MgBr

Methyl Magnesium Bromide

1159

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1160

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1161

C₂H₃Br

vinyl bromide

¹A^'

C_s

1162

CH₂FOH

fluoromethanol

1163

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1164

CHClCH₃

1-chloroethyl radical

²A

C₁

1165

C₂H₅F

fluoroethane

¹A^'

C_s

1166

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1167

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1168

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1169

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1170

C₄

Carbon tetramer

³Σ_g

D_∞h

1171

C₄

Carbon tetramer

1172

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1173

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1174

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1175

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1176

C₄H₄

cyclobutadiene

¹A_g

D_2h

1177

C₄H₄

Tetrahedrane

1178

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1179

C₄H₆

1-Methylcyclopropene

¹A

C₁

1180

C₄H₆

Cyclobutene

¹A₁

C_2v

1181

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1182

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1183

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1184

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1185

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1186

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1187

C₄H₈

methylcyclopropane

¹A^'

C_s

1188

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1189

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1190

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1191

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1192

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1193

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1194

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1195

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1196

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1197

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1198

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1199

Li₃N

trilithium nitride

¹A^'

D_3h

1200

Li₃N

trilithium nitride

¹A₁

C_3v

1201

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1202

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1203

P₄

Phosphorus tetramer

¹A₁

T_d

1204

As₄

Arsenic tetramer

¹A₁

T_d

1205

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1206

H₂CNCN

cyanamide, methylene

1207

HNCCNH

Ethenediimine

1208

C₃H₃N

acrylonitrile

¹A^'

C_s

1209

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1210

CH₃N₃

methyl azide

¹A^'

C_s

1211

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1212

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1213

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1214

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1215

CH₅N₃

Guanidine

¹A

C₁

1216

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1217

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1218

H₂NCHCHNH₂

diaminoethylene

1219

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1220

CH₆N₃⁺

guanidinium

¹A₁

D₃

1221

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1222

CH₇N₃

triaminomethane

1223

C₄H₈

cyclobutane

¹A₁

D_2d

1224

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1225

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1226

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1227

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1228

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1229

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1230

N(SiH₃)₃

trisilylamine

1231

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1232

(CH₃)₃NH⁺

protonated trimethyl amine

1233

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1234

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1235

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1236

ONNO

NO dimer

¹A_g

trans C2H

1237

ONNO

NO dimer

¹A₁

cis C2V

1238

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1239

CS₃^--

Carbonotrithioate

1240

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1241

NO₃^-

nitrate anion

¹A₁^'

D_3h

1242

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1243

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1244

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1245

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1246

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1247

SO₃^--

Sulfate dianion

1248

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1249

SeO₃

selenium trioxide

¹A₁^'

D_3h

1250

S₄

Sulfur tetramer

1251

S₄

Sulfur tetramer

1252

S₄

Sulfur tetramer

1253

HCO₃^-

bicarbonate anion

1254

HNO₃

Nitric acid

¹A^'

C_s

1255

HSO₃

Hydroxysulfonyl radical

²A

C₁

1256

NH₂NO₂

nitramide

¹A^'

C_s

1257

C₃H₂O

Propadienal

1258

C₃H₂O

Propadienal

1259

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1260

H₂CO₃

Carbonic acid

¹A₁

C_2v

1261

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1262

H₂SO₃

Sulfurous acid

¹A^'

C_s

1263

C₂H₃NO

Nitrosoethylene

1264

CH₃NCO

methylisocyante

1265

HOCH₂CN

cyanomethanol

1266

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1267

CH₃ONO

Methyl nitrite

¹A^'

C₁

1268

NH₂COOH

Carbamic acid

¹A^'

C_s

1269

NH₂COOH

Carbamic acid

¹A

C₁

1270

H₃BO₃

Boric acid

¹A^'

C_3h

1271

H₃AlO₃

Aluminum hydroxide

1272

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1273

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1274

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1275

C₃H₄O

Methylketene

¹A^'

C_s

1276

CH₂CHCHO

Acrolein

¹A^'

C_s

1277

CH₂CHCHO

Acrolein

1278

NH₂CONH₂

Urea

¹A

C₂

1279

NH₂CONH₂

Urea

¹A^'

C_s

1280

NH₂CONH₂

Urea

¹A₁

C_2v

1281

NH₂CSNH₂

Thiourea

¹A

C₂

1282

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1283

CH₃COOH

Acetic acid

¹A^'

C_s

1284

CH₃OCHO

methyl formate

¹A^'

C_s

1285

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1286

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1287

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1288

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1289

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1290

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1291

CH₂C(OH)NH₂

1-amino vinyl alchohol

1292

CH₃C(OH)=NH

Ethaninidic acid

1293

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1294

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1295

CH₃CONH₂

Acetamide

¹A^'

C₁

1296

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1297

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1298

CH₃CSNH₂

Ethanethioamide

1299

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1300

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1301

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1302

C₃H₅OH

Cyclopropanol

¹A

C₁

1303

C₃H₆O

2-Propen-1-ol

¹A

C₁

1304

C₃H₆O

Acetone enol

¹A^'

C_s

1305

C₃H₆O

Oxetane

¹A₁

C_2v

1306

C₃H₆O

Oxetane

¹A^'

C_s

1307

C₃H₆O

Propylene oxide

¹A

C₁

1308

CH₃CH₂CHO

Propanal

¹A^'

C_s

1309

CH₃COCH₃

Acetone

¹A₁

C_2v

1310

CH₃COCH₃^-

acetone anion

²A^'

C_s

1311

C₃H₆S

Thietane

¹A^'

C_s

1312

C₃H₆S

Thiirane, methyl-

¹A

C₁

1313

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1314

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1315

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1316

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1317

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1318

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1319

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1320

C₃H₇OH

1-Propanol

1321

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1322

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1323

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1324

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1325

Li₂F₂

Lithium fluoride dimer

1326

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1327

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1328

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1329

FNO₂

Nitryl fluoride

¹A₁

C_2v

1330

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1331

ClNO₂

Nitryl chloride

¹A₁

C_2v

1332

ClONO

chlorine nitrite

¹A^'

CS cis

1333

BrONO

Bromine nitrite

¹A^'

CS trans

1334

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1335

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1336

CF₂O

Carbonic difluoride

¹A₁

C_2v

1337

CF₂O⁺

Carbonic difluoride cation

1338

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1339

CCl₂O

Phosgene

¹A₁

C_2v

1340

Cl₂CS

Thiophosgene

¹A₁

C_2v

1341

COBr₂

Carbonic dibromide

¹A₁

C_2v

1342

BF₃

Borane, trifluoro-

¹A^'

D_3h

1343

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1344

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1345

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1346

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1347

BF₃⁺

boron trifluoride cation

1348

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1349

BClF₂

Chlorodifluoroborane

1350

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1351

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1352

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1353

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1354

BCl₃⁺

Boron Trichloride cation

1355

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1356

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1357

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1358

BBr₃

Boron tribromide

¹A₁^'

D_3h

1359

CF₃

Trifluoromethyl radical

²A₁

C_3v

1360

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1361

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1362

CF₂Cl

difluorochloromethyl radical

1363

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1364

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1365

CFCl₂

dichlorofluoromethyl radical

1366

CCl₃

Trichloromethyl radical

²A₁

C₃

1367

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1368

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1369

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1370

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1371

CBr₃

tribromomethyl radical

1372

FOOF

Perfluoroperoxide

¹A

C₂

1373

ClO₂F

Chloryl fluoride

¹A^'

C_s

1374

F₂SO

Thionyl Fluoride

¹A^'

C_s

1375

ClOOCl

Dichlorine dioxide

¹A

C₂

1376

FSSF

Difluorodisulfane

¹A

C₂

1377

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1378

SOCl₂

thionyl chloride

¹A^'

C_s

1379

SSCl₂

Thiothionyl chloride

1380

SeOCl₂

selenium oxychloride

¹A^'

C_s

1381

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1382

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1383

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1384

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1385

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1386

NCl₃

nitrogen trichloride

¹A₁

C_3v

1387

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1388

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1389

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1390

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1391

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1392

ClSSCl

Disulfur dichloride

¹A

C₂

1393

SF₃

Sulfur trifluoride

²A^'

C_s

1394

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1395

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1396

BrF₃

Bromine trifluoride

¹A₁

C_2v

1397

HClO₃

Chloric Acid

¹A^'

C_s

1398

HClO₃

Chloric Acid

¹A

C₁

1399

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1400

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1401

SiHF₃

trifluorosilane

1402

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1403

CDCl₃

trichloromethane-d

¹A₁

C_3v

1404

CHCl₃

Chloroform

¹A₁

C_3v

1405

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1406

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1407

CHFClBr

fluorochlorobromomethane

¹A

C₁

1408

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1409

CHBr₂F

dibromofluoromethane

1410

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1411

CHBr₃

bromoform

¹A₁

C_3v

1412

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1413

AsF₃H⁺

Arsenic trifluoride, protonated

1414

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1415

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1416

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1417

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1418

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1419

CHClCHCl

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

¹A_g

C_2h

1420

CHClCHCl

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

¹A₁

C_2v

1421

CHBrCHBr

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

1422

CHBrCHBr

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

1423

CH₃COF

Acetyl fluoride

¹A^'

NULL

1424

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1425

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1426

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1427

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1428

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1429

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1430

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1431

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1432

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1433

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1434

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1435

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1436

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1437

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1438

CH₂CHCH₂F

Allyl Fluoride

1439

CH₂CHCH₂F

Allyl Fluoride

1440

CH₃CHCHF

trans-1-Fluoro-1-propene

1441

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1442

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1443

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1444

CH₂FCH₂OH

2-fluoroethanol

1445

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1446

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1447

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1448

CH₂FCH₂CH₃

1-Fluoropropane

1449

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1450

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1451

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1452

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1453

B₅H₉

pentaborane9

1454

C₅H₄

pentatetraene

1455

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1456

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1457

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1458

C₅H₆

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

¹A^'

C_s

1459

C₅H₆

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

¹A^'

C_s

1460

C₅H₆

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

¹A^'

C_s

1461

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1462

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1463

C₅H₆

Propellane

¹A₁

D_3h

1464

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1465

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1466

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1467

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1468

C₅H₈

1,4-Pentadiene

¹A

C₂

1469

C₅H₈

1-pentyne

¹A^'

C_s

1470

C₅H₈

Bicyclo[1.1.1]pentane

1471

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1472

C₅H₈

Cyclopentene

¹A^'

C_s

1473

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1474

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1475

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1476

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1477

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1478

C₅H₁₀

Cyclopentane

¹A

C₁

1479

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1480

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1481

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1482

C₅H₁₂

Pentane

¹A₁

C_2v

1483

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1484

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1485

C₃H₂N₂

Malononitrile

¹A₁

C_s

1486

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1487

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1488

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1489

C₄H₄N

pyrrolide radical

²A₂

C_2v

1490

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1491

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1492

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1493

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1494

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1495

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1496

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1497

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1498

C₄H₅N

Pyrrole

¹A₁

C_2v

1499

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1500

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1501

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1502

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1503

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1504

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1505

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1506

C₅H₈

Spiropentane

¹A₁

D_2d

1507

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1508

C₄H₉N

Pyrrolidine

¹A^'

C_s

1509

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1510

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1511

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1512

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1513

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1514

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1515

C₃O₂

Carbon suboxide

¹A₁

C_2v

1516

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1517

B₂O₃

diboron trioxide

1518

B₂O₃

diboron trioxide

1519

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1520

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1521

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1522

HOONO₂

peroxy nitric acid

¹A

C₁

1523

HSO₄^-

bisulfate anion

¹A^'

C_s

1524

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1525

CHOCOOH

oxo acetic acid

¹A^'

C_s

1526

CHOOCHO

diformyl ether

1527

H₂SO₄

Sulfuric acid

¹A

C₁

1528

H₂SeO₄

Selenic acid

¹A

C₂

1529

C₃H₃NO

Isoxazole

¹A^'

C_s

1530

C₃H₃NO

Oxazole

¹A^'

C_s

1531

C₃H₃NS

Thiazole

1532

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1533

H₃PO₄

Phosphoric Acid

¹A

C₃

1534

C₄H₄O

Furan

¹A₁

C₂

1535

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1536

C₄H₄S

Thiophene

¹A₁

C_2v

1537

C₄H₄Se

selenophene

1538

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1539

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1540

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1541

HOCHCCHOH

allenediol

¹A

C₂

1542

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1543

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1544

CH₂CHCONH₂

Acrylamide

¹A

C_s

1545

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1546

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1547

H₂NCH₂COOH

Glycine

¹A^'

C_s

1548

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1549

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1550

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1551

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1552

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1553

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1554

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1555

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1556

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1557

CH₂CHSCHCH₂

Divinyl sulfide

1558

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1559

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1560

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1561

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1562

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1563

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1564

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1565

C₃H₇NO

dimethylformamide

¹A^'

C_s

1566

C₃H₇NO

Propanamide

¹A^'

C₁

1567

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1568

C₄H₈O

Cyclobutanol

¹A^'

C₁

1569

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1570

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1571

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1572

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1573

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1574

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1575

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1576

C₃H₈O₂

Propylene glycol

¹A

C₁

1577

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1578

C₄H₁₀O

1-Butanol

¹A^'

C_s

1579

C₄H₁₀O

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

¹A

C₁

1580

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1581

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1582

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1583

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1584

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1585

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1586

C₄H₉SH

1-Butanethiol

1587

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1588

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1589

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1590

FNO₃

Fluorine nitrate

¹A^'

C_s

1591

BrONO₂

Bromine nitrate

¹A^'

C_s

1592

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1593

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1594

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1595

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1596

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1597

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1598

CF₄

Carbon tetrafluoride

¹A₁

T_d

1599

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1600

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1601

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1602

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1603

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1604

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1605

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1606

CCl₄

Carbon tetrachloride

¹A₁

T_d

1607

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1608

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1609

CBrCl₂F

bromodichlorofluoromethane

1610

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1611

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1612

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1613

CBr₂ClF

dibromochlorofluoromethane

1614

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1615

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1616

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1617

CBr₄

Carbon tetrabromide

¹A₁

T_d

1618

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1619

GeBr₄

Germanium tetrabromide

1620

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1621

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1622

SeF₄

Selenium tetrafluoride

1623

SCl₄

Sulfur tetrachloride

1624

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1625

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1626

HClO₄

perchloric acid

¹A

C_s

1627

HSO₃F

Fluorosulfonic acid

¹A

C₁

1628

CF₃OH

trifluoromethanol

¹A^'

C_s

1629

CH₂ClCCCl

1,3-dichloropropyne

1630

CHCl₂CCH

3,3-dichloropropyne

1631

CHCl₂CHO

dichloroacetaldehyde

1632

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1633

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1634

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1635

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1636

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1637

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1638

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1639

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1640

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1641

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1642

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1643

CH₂FCH₂CH₂F

1,3-difluoropropane

1644

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1645

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1646

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1647

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1648

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1649

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1650

CH₃CClCHCH₃

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

¹A^'

C_s

1651

CH₃CClCHCH₃

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

¹A^'

C_s

1652

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1653

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1654

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1655

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1656

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1657

C₂H₂N₂O

Furazan

1658

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1659

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1660

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1661

C₆H₄

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

¹A_g

C_s

1662

C₆H₄

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

¹A₁

C_2v

1663

C₆H₄

Benzyne

¹A₁

C_2v

1664

C₆H₅

phenyl

²A₁

C_2v

1665

C₆H₅^-

phenyl anion

¹A₁

C_2v

1666

C₆H₆

Prismane

1667

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1668

C₆H₆

Benzene

¹A_1g

D_6h

1669

C₆H₆

Benzvalene

¹A₁

C_2v

1670

C₆H₆

Dewar Benzene

1671

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1672

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1673

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1674

C₆H₈

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

¹A_g

C_s

1675

C₆H₈

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

¹A^'

C_2h

1676

C₆H₈

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

¹A₁

C_2v

1677

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1678

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1679

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1680

C₆H₈

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

¹A_g

D_2h

1681

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1682

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1683

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1684

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1685

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1686

C₆H₁₀

1-Hexyne

¹A^'

C_s

1687

C₆H₁₀

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

¹A_g

C_2h

1688

C₆H₁₀

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

¹A^'

C_s

1689

C₆H₁₀

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

¹A^'

C_s

1690

C₆H₁₀

2-Hexyne

¹A^'

C₁

1691

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1692

C₆H₁₀

cyclohexene

¹A

C₂

1693

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1694

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1695

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1696

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1697

C₆H₁₂

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

¹A^'

C_s

1698

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1699

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1700

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1701

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1702

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1703

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1704

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1705

C₆H₁₂

Cyclohexane

¹A

twist boat

1706

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1707

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1708

C₆H₁₂

hex-1-ene

¹A^'

C_s

1709

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1710

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1711

C₆H₁₄

Hexane

¹A_g

C_2h

1712

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1713

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1714

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1715

N₃P₃

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

1716

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1717

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1718

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1719

CH₃N₅

5-Aminotetrazole

¹A

C₁

1720

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1721

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1722

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1723

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1724

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1725

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1726

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1727

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1728

C₅H₅N

Pyridine

¹A₁

C_2v

1729

B₃N₃H₆

borazine

¹A₁^'

D_3h

1730

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1731

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1732

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1733

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1734

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1735

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1736

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1737

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1738

C₅H₉N

Pentanenitrile

¹A^'

C_s

1739

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1740

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1741

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1742

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1743

C₅H₁₁N

Piperidine

¹A^'

NH axial

1744

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1745

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1746

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1747

C₂O₄^--

oxalate anion

¹A₁

D_2d

1748

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1749

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1750

C₃H₂O₃

vinylene carbonate

1751

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1752

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1753

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1754

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1755

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1756

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1757

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1758

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1759

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1760

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1761

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1762

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1763

C₄H₅NS

4-Methylthiazole

¹A

C₁

1764

C₅H₆O

2H-Pyran

1765

C₅H₆O

2-methylfuran

¹A^'

C_s

1766

C₅H₆O

3-Methylfuran

¹A^'

C_s

1767

C₅H₆O

Pentadienal

1768

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1769

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1770

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1771

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1772

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1773

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1774

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1775

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1776

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1777

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1778

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1779

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1780

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1781

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1782

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1783

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1784

C₄H₇NO

Methacrylamide

¹A

C₁

1785

C₄H₇NO

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

¹A^'

C₁

1786

C₃H₇ONO

Propyl nitrite

¹A

C₁

1787

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1788

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1789

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1790

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1791

NH₂COOC₂H₅

Urethane

¹A

C₁

1792

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1793

C₅H₈O

Cyclopentanone

¹A

C₂

1794

C₅H₈O

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

¹A

C₁

1795

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1796

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1797

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1798

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1799

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1800

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1801

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1802

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1803

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1804

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1805

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1806

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1807

C₄H₉NO

Butanamide

¹A

C₁

1808

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1809

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1810

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1811

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1812

C₅H₁₀O

2-Pentanone

¹A

C₁

1813

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1814

C₅H₁₀O

Cyclopentanol

¹A

C₁

1815

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1816

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1817

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1818

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1819

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1820

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1821

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1822

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1823

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1824

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1825

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1826

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1827

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1828

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1829

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1830

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1831

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1832

C₅H₁₂O

2-Pentanol

¹A

C₁

1833

C₅H₁₂O

3-Pentanol

¹A

C₁

1834

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1835

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1836

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1837

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1838

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1839

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1840

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1841

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1842

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1843

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1844

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1845

C₅H₁₂S

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

¹A^'

C₁

1846

C₄F₂

difluorobutadiyne

1847

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1848

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1849

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1850

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1851

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1852

C₂ClF₃

Ethene, chlorotrifluoro-

1853

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1854

CFClCClF

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

¹A_G

C_2h

1855

CFClCFCl

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

¹A₁

C_2v

1856

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1857

C₂Br₄

tetrabromoethene

1858

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1859

SiF₅^-

silicon pentafluoride anion

1860

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1861

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1862

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1863

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1864

SF₅

Sulfur pentafluoride

²A₁

C_4v

1865

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1866

BrF₅

bromine pentafluoride

¹A₁

C_4v

1867

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1868

CHFClCHClF

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

¹A_G

C_i

1869

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1870

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1871

CHFClCHFCl

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

¹A

C₂

1872

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1873

CHCl₂CHCl₂

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

1874

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1875

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1876

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1877

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1878

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1879

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1880

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1881

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1882

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1883

C₄H₈Cl₂

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

¹A_g

C_i

1884

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1885

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1886

C₄H₈O₂

Butanoic acid

¹A

C₁

1887

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1888

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1889

C₆H₅CH₃

toluene

¹A^'

C_s

1890

C₇H₈

Norbornadiene

¹A₁

C_2v

1891

C₇H₁₄

cycloheptane

¹A

C₂

1892

C₇H₁₆

heptane

¹A₁

C_2v

1893

CH(CN)₃

tricyanomethane

1894

HN=C=C(CN)₂

Dicyanoketenimine

1895

C₆H₅NH₂

aniline

¹A^'

C_s

1896

C₆H₁₃N

cyclohexanamine

¹A

C₁

1897

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1898

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1899

C₅H₄O₂

furfural

¹A^'

OCCO cis

1900

C₅H₄O₂

furfural

¹A^'

OCCO trans

1901

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1902

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1903

C₅H₅NO

2-Pyridinol

¹A^'

C_s

1904

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1905

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1906

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1907

C₅H₅NO

3-Pyridinol

¹A^'

C_s

1908

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1909

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1910

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1911

C₆H₅OH

phenol

¹A^'

C_s

1912

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1913

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1914

C₅H₈O₂

Acetylacetone

¹A

C₂

1915

C₇H₁₀

Norbornene

1916

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1917

C₆H₁₂O

Oxepane

1918

F₂CCCF₂

tetrafluoroallene

1919

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1920

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1921

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1922

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1923

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1924

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1925

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1926

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1927

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1928

C₆H₅Br

bromobenzene

¹A₁

C_2v

1929

C₈H₆

Calicene

¹A₁

C_2v

1930

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1931

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1932

C₈H₈

cubane

¹A_1G

O_h

1933

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1934

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1935

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1936

C₈H₁₈

Octane

¹A_G

C_2h

1937

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1938

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1939

S₄N₄

Tetrasulfur tetranitride

1940

S₈

Octasulfur

¹A₁

D_4d

1941

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1942

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1943

C₆H₅OCH₃

Anisole

¹A^'

C_s

1944

C₅H₉NO₂

Proline

¹A

C₁

1945

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1946

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1947

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1948

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1949

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1950

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1951

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1952

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1953

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1954

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1955

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1956

C₆H₄Cl₂

1,4-dichlorobenzene

1957

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1958

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1959

C(CN)₄

tetracyanomethane

¹A₁

T_d

1960

C₈H₇N

Indole

¹A^'

C_s

1961

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1962

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1963

C₆H₅COOH

benzoic acid

¹A^'

C_s

1964

C₃F₆

hexafluoropropene

1965

C₈H₁₈O

1-Octanol

1966

C₁₀H₈

Azulene

¹A₁

C_2v

1967

C₁₀H₈

naphthalene

¹A_g

D_2h

1968

C₁₀H₁₀

bullvalene

1969

C₁₀H₁₆

adamantane

¹A₁

T_d

1970

C₁₀H₂₂

Decane

¹A_G

C_2h

1971

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1972

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1973

C₃F₈

perfluoropropane

¹A₁

C_2v

1974

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1975

C₁₂H₈

biphenylene

¹A_g

D_2h

1976

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

1977

S₂F₁₀

disulphur decafluoride

1978

C₁₃H₁₀

Fluorene

1979

C₁₄H₁₄

Bibenzyl

¹A

C₂

1980

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1981

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1982

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1983

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H₃⁺	hydrogen trimer cation	h3+
5	He^-	Helium atom anion	he-
6	HeH	Helium hydride	heh
7	Na⁺	Sodium atom cation	na+
8	K	Potassium atom	k
9	K^-	Potassium atom anion	k-
10	K⁺	Potassium atom cation	k+
11	Cu	Copper atom	cu
12	Cu^-	Copper atom anion	cu-
13	Cu⁺	Copper atom cation	cu+
14	NaH⁺	sodium hydride cation	nah+
15	KH	Potassium hydride	kh
16	KH⁺	Potassium hydrogen cation	kh+
17	CuH	Copper monohydride	cuh
18	Mg⁺	Magnesium atom cation	mg+
19	Ca	Calcium atom	ca
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	CaH	Calcium monohydride	cah
26	CaH⁺	Calcium monohydride cation	cah+
27	ZnH	Zinc monohydride	znh
28	CaH₂	Calcium Hydride	cah2
29	ZnH₂	Zinc hydride	znh2
30	AlH⁺	aluminum monohydride cation	alh+
31	BH₂⁺	Boron dihydride cation	bh2+
32	AlH₄^-	Aluminum tetrahydride anion	alh4-
33	Ti	Titanium atom	ti
34	Ti^-	Titanium atom anion	ti-
35	Ti⁺	Titanium atom cation	ti+
36	Sn	Tin atom	sn
37	Sn⁺	Tin cation	sn+
38	SnH₄	Stannane	snh4
39	Sb	Antimony atom	sb
40	SbH	Antimony monohydride	sbh
41	SbH₃	Stibine	sbh3
42	Cr	Chromium atom	cr
43	Te	Tellurium atom	te
44	Te⁺	Tellurium atom cation	te+
45	TeH	Telluryl radical	teh
46	H₂Te	Hydrogen Telluride	h2te
47	Mn	Manganese atom	mn
48	I	Iodine atom	iodine
49	I^-	Iodine atom anion	iodine-
50	I⁺	Iodine atom cation	iodine+
51	HI	Hydrogen iodide	hi
52	HI⁺	Hydrogen iodide cation	hi+
53	H₂F⁺	dihydrogen fluoride cation	h2f+
54	H₂I⁺	Iodonium	h2i+
55	Fe	Iron atom	fe
56	Xe	Xenon atom	xe
57	XeH⁺	Xenon, protonated	xeh+
58	Co	Cobalt atom	cobalt
59	Ni	Nickel atom	ni
60	NaLi⁺	lithium sodium cation	lina+
61	LiK	Lithium Potassium	lik
62	Na₂⁺	sodium diatomic cation	na2+
63	NaK	Sodium Potassium	nak
64	NaK⁺	Sodium Potassium diatomic cation	nak+
65	K₂	Potassium diatomic	k2
66	Cu₂	Copper diatomic	cu2
67	NaBe	Sodium Beryllium	nabe
68	Ca₂	Calcium diatomic	ca2
69	CaC	Calcium monocarbide	cac
70	ZnCH₂	Zinc methylene	znch2
71	CCH₂	vinylidene	vinylidene
72	CuCH₃	monomethyl copper	cuch3
73	ZnCH₃	Zinc monomethyl	znch3
74	LiN⁺	Lithium Nitride cation	lin+
75	CN⁺	Cyano cation	cn+
76	SiN⁺	silicon mononitride cation	sin+
77	TiN	Titanium mononitride	tin
78	SbN	Antimony nitride	sbn
79	LiO⁺	lithium oxide cation	lio+
80	LiS⁺	Lithium sulfide cation	lis+
81	NaO⁺	sodium oxide cation	nao+
82	KO	Potassium monoxide	ko
83	KO⁺	Potassium monoxide cation	ko+
84	NaS	Sodium sulfide	nas
85	CuO	Copper Monoxide	cuo
86	MgO^-	magnesium oxide anion	mgo-
87	CaO	Calcium monoxide	cao
88	CaS	Calcium sulfide	cas
89	ZnO	zinc monoxide	zno
90	BO⁺	boron monoxide cation	bo+
91	CS⁺	carbon monosulfide cation	cs+
92	SiO⁺	silicon monoxide cation	sio+
93	PS⁺	phosphorus monosulfide cation	ps+
94	TeO	Tellurium monoxide	teo
95	Te₂	Tellurium diatomic	te2
96	KOH	Potassium hydroxide	koh
97	CaOH	Calcium monohydroxide	caoh
98	HCS	Thioformyl radical	hcs
99	HCS⁺	Thioformyl cation	hcs+
100	NaF^-	sodium fluoride anion	naf-
101	KF	Potassium Fluoride	kf
102	NaCl^-	sodium chloride anion	nacl-
103	NaCl⁺	sodium chloride cation	nacl+
104	KCl	Potassium Chloride	kcl
105	CuF	Copper monofluoride	cuf
106	LiBr⁺	lithium bromide cation	libr+
107	CuCl	Copper monochloride	cucl
108	NaBr⁺	sodium bromide cation	nabr+
109	KBr	Potassium Bromide	kbr
110	LiI	Lithium Iodide	lii
111	NaI	Sodium Iodide	nai
112	KI	Potassium Iodide	ki
113	CaF	Calcium monofluoride	caf
114	CaCl	calcium monochloride	cacl
115	ZnF^-	Zinc monofluoride anion	znf-
116	ZnF⁺	Zinc monofluoride cation	znf+
117	ZnCl	Zinc monochloride	zncl
118	CaBr	Calcium monobromide	cabr
119	AlF⁺	Aluminum monofluoride cation	alf+
120	AlI	Aluminum monoiodide	ali
121	PF⁺	phosphorus monofluoride cation	pf+
122	SbF	Antimony monofluoride	sbf
123	SbCl	Antimony monochloride	sbcl
124	IO	Iodine monoxide	io
125	ClF^-	clorine monofluoride anion	clf-
126	BrCl⁺	bromine chloride cation	brcl+
127	IF	Iodine monofluoride	if
128	ICl	Iodine monochloride	icl
129	IBr	Iodine monobromide	ibr
130	I₂	Iodine diatomic	i2
131	I₂⁺	Iodine diatomic cation	i2+
132	HOI	Hypoiodous acid	hoi
133	FHF	Hydrogen difluoride	fhf
134	H₂F₂	Hydrogen fluoride dimer	h2f2
135	CH₃I	methyl iodide	ch3i
136	SiH₃I	Silyl Iodide	sih3i
137	Zn(CH₃)₂	dimethyl zinc	dmz
138	KCN	Potassium cyanide	kcn
139	CuCN	Copper cyanide	cucn
140	N₃^-	azide anion	n3-
141	HCNN	diazomethyl radical	hcnn
142	CH₃NC	methyl isocyanide	ch3nc
143	NH₂BHNH₂	diaminoborane	nh2bhnh2
144	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
145	SCN^-	thiocyanide anion	scn-
146	OCS⁺	Carbonyl sulfide cation	cos+
147	CS₂⁺	Carbon disulfide cation	cs2+
148	SCTe	Carbon sulfide Telluride	scte
149	TeO₂	Tellurium Dioxide	teo2
150	CS₂H⁺	Carbon disulfide, protonated	cs2h+
151	HOCN	cyanic acid	hocn
152	HCO₂^-	formate anion	hco2-
153	HNNO	nitrosoazane	hnno
154	CH₂O₂	Dioxirane	diox
155	CH₃CO^-	Acetyl anion	ch3co-
156	CH₃OO	methylperoxy radical	ch3oo
157	CH₂CHOH	ethenol	ch2choh
158	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
159	H₂OCH₃OH	water methanol dimer	h2och3oh
160	ZnF₂	Zinc difluoride	znf2
161	ICN	Cyanogen iodide	icn
162	CaCl₂	Calcium Chloride	cacl2
163	ZnCl₂	Zinc dichloride	zncl2
164	CaBr₂	Calcium dibromide	cabr2
165	CaF₂	Calcium difluoride	caf2
166	INO	Nitrosyl iodide	ino
167	I₃^-	triiodide	i3-
168	HCCF⁺	fluoroacetylene cation	hccf+
169	CH₂FI	fluoroiodomethane	ch2fi
170	CH₂ClI	chloroiodomethane	ch2cli
171	CH₂BrI	bromoiodomethane	ch2bri
172	CH₂I₂	Diiodomethane	ch2i2
173	CH₂CHF⁺	fluoroethene cation	ch2chf+
174	C₂H₃I	Vinyl iodide	c2h3i
175	CH₃OCl	methyl hypochlorite	ch3ocl
176	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
177	C₂H₅I	Ethyl iodide	c2h5i
178	XeF₂	Xenon difluoride	xef2
179	B(CH₃)₃	trimethylborane	bme3
180	SiH(CH₃)₃	trimethylsilane	trimsi
181	HCCCN	Cyanoacetylene	hcccn
182	C₃H₇N	Azetidine	azet
183	Li₂O₂	dilithium dioxide	li2o2
184	K₂O₂	dipotassium dioxide	k2o2
185	CO₃^--	carbonate	co3--
186	TeO₃	Tellurium trioxide	teo3
187	C₂H₂CO	cyclopropenone	c2h2co
188	HCCCHO	2-propynal	hcccho
189	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
190	H₂CS₃	thiocarbonic acid	h2cs3
191	CH₃COO^-	acetate anion	ch3coo-
192	C₃H₄O	allenol	c9000071
193	NH₂CONH₂⁺	Urea cation	urea+
194	CHOCH₂OH	hydroxy acetaldehyde	haa
195	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
196	C₂H₅OO	ethylperoxy radical	c2h5oo
197	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
198	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
199	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
200	Na₂F₂	Sodium Fluoride Dimer	na2f2
201	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
202	AlBr₃	Aluminum Bromide	albr3
203	ClO₃	Chlorine trioxide	clo3
204	ClO₃^-	chlorate anion	clo3-
205	BrO₃^-	Bromate anion	bro3-
206	SbF₃	Antimony Trifluoride	sbf3
207	SbCl₃	Antimony Trichloride	sbcl3
208	AsBr₃	Arsenic tribromide	asbr3
209	NI₃	Nitrogen triiodide	ni3
210	PI₃	Phosphorus triiodide	pi3
211	IF₃	iodone trifluoride	if3
212	CHF₂I	difluoroiodomethane	chf2i
213	CHFClI	fluorochloroiodomethane	chfcli
214	CHCl₂I	dichloroiodomethane	chcl2i
215	CHI₃	Iodoform	chi3
216	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
217	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
218	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
219	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
220	CH₂ClCHO	chloroacetaldehyde	ch2clcho
221	CH₂CFCH₃	2-fluoropropene	2fpro
222	CH₃CH₂CH₂Br	n-propyl bromide	prbr
223	CH₃CHBrCH₃	i-propyl bromide	iprbr
224	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
225	C₅H₇	1,3-pentadienyl radical	pdyl
226	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
227	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
228	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
229	Si(CH₃)₄	tetramethylsilane	tms
230	C₂H₃N₃	1H-1,2,4-Triazole	c288880
231	C₄H₅N	2H-pyrrole	pyrrole2
232	C₄H₅N	3H-pyrrole	pyrrole3
233	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
234	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
235	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
236	CaCO₃	Calcium Carbonate	caco3
237	PO₄^---	phosphate	po4---
238	SO₄^--	sulfate	so4--
239	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
240	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
241	C₄H₄O⁺	Furan cation	furan+
242	C₃H₄O₂	propanedial	propanedial
243	C₃H₄O₂	propenalol	propenalol
244	C₂H₄O₃	trioxolane124	triox
245	C₄H₆O	cis-2-butenal	butenal2c
246	C₄H₆O	Furan, 2,5-dihydro-	furan25h
247	C₄H₈O	Furan, tetrahydro-	thf
248	C₃H₈O₂	1,3-Propanediol	c504632
249	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
250	C₄H₁₀O⁺	1-Butanol cation	butanol1+
251	ClONO₂	Chlorine nitrate	clono2
252	TiCl₄	Titanium tetrachloride	ticl4
253	ClO₄^-	perchlorate anion	clo4-
254	BF₄^-	tetrafluoroboron anion	bf4-
255	CCl₄⁺	Carbon tetrachloride cation	ccl4+
256	CF₃I	trifluoroiodomethane	cf3i
257	CCl₃I	trichloroiodomethane	ccl3i
258	CFClBrI	fluorochlorobromoiodomethane	cfclbri
259	CF₂I₂	difluorodiiodomethane	cf2i2
260	CCl₂I₂	dichlorodiiodomethane	ccl2i2
261	CBr₃I	tribromoiododmethane	cbr3i
262	CI₄	tetraiodomethane	ci4
263	SiI₄	silicon tetraiodide	sii4
264	C₂HF₃	Trifluoroethylene	c2hf3
265	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
266	CHClCCHCl	1,3-dichloroallene	chclcchcl
267	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
268	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
269	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
270	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
271	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
272	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
273	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
274	C₄H₉F	1-fluorobutane	butaf1
275	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
276	XeF₄	Xenon tetrafluoride	xef4
277	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
278	C₆H₆⁺	Benzene cation	c6h6+
279	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
280	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
281	C₆H₁₂	(E)-2-Hexene	e2hexene
282	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
283	C₆H₁₂	3-methylenepentane	c760214
284	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
285	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
286	C₅H₅N	E-2,4-pentadienenitrile	bdcn
287	C₆H₆	Fulvene	fulvene
288	C₅H₇N	Cyclobutanecarbonitrile	c4426113
289	Li₂CO₃	Lithium Carbonate	li2co3
290	C₄H₄O₂	2(5H)-Furanone	furanone
291	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
292	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
293	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
294	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
295	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
296	C₄H₆OS	Vinyl sulfoxide	c1115157
297	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
298	C₅H₁₀O	Pentanal	pal
299	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
300	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
301	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
302	C₂FCl₃	fluorotrichloroethene	c2fcl3
303	SbCl₅	Antimony pentachloride	sbcl5
304	IF₅	pentafluoroiodine	if5
305	CF₃CHO	trifluoroacetaldehyde	cf3cho
306	CCl₃CHO	trichloroacetaldehyde	ccl3cho
307	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
308	CF₃COOH	trifluoroacetic acid	cf3cooh
309	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
310	C₆H₅CH₂	benzyl radical	benzyl
311	C₇H₈	cycloheptatriene	cht
312	C₇H₈	Quadricyclane	qucy
313	C₇H₁₂	Norbornane	nor
314	C₇H₁₆	2-methylhexane	2mhex
315	C₇H₁₆	3-methylhexane	hex3m
316	C₆H₇N	2-Methylpyridine	mp
317	C₆H₁₅N	triethylamine	tea
318	N₂O₅	Dinitrogen pentoxide	n2o5
319	C₆H₆O	2,4-Cyclohexadienone	c24599573
320	C₆H₅SH	Benzenethiol	phsh
321	C₄H₈O₂S	Sulfolane	sulfolane
322	CH(C₂H₃)₃	trivinyl methane	tvm
323	C₆H₁₂O	hexanal	c6h12o
324	C₃H₇OC₃H₇	di-n-propyl ether	propr
325	CF₃COF	trifluoroacetyl fluoride	cf3cof
326	CF₃COCl	trifluoroacetyl chloride	cf3cocl
327	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
328	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
329	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
330	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
331	C₈H₆	benzocyclobutadiene	bcbd
332	C₈H₆	Pentalene	pentalene
333	CH₃C₆H₄CH₃	meta-xylene	mxylene
334	CH₃C₆H₄CH₃	paraxylene	pxylene
335	C₈H₁₆	cyclooctane	cyclooct
336	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
337	C₆H₅CN	phenyl cyanide	phcn
338	C₄O₄^--	squarate dianion	c4o4--
339	C₄H₄N₂O₂	Uracil	uracil
340	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
341	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
342	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
343	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
344	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
345	IF₇	Iodine heptafluoride	if7
346	C₆H₄F₂	metadifluorobenzene	mdfb
347	C₉H₈	Indene	indene
348	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
349	C₉H₂₀	Nonane	nonane
350	C₅H₄N₄	purine	purine
351	CH₃COC₆H₅	acetophenone	acph
352	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
353	C₆H₃F₃	Benzene trifluoride 123	bzf3a
354	C₆N₄	Tetracyanoethylene	tcne
355	Fe(CO)₅	Iron pentacarbonyl	ipc
356	Fe(C₅H₅)₂	ferrocene	fecp2
357	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
358	C₁₂H₈	Acenaphthylene	acenaph
359	C₁₂H₁₀	biphenyl	biphenyl
360	C₁₂H₁₀	Heptalene	heptalene
361	C₆H₁₂O₆	Inositol	inositol
362	C₁₄H₁₀	Anthracene	anth
363	C₁₄H₁₀	Phenanthrene	phenanthrene
364	C₁₆H₁₀	Pyrene	pyrene
365	C₁₈H₁₂	Tetracene	tetracene
366	C₆₀	Buckminsterfullerene	c60

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

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 cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

AlH⁺

aluminum monohydride cation

alh+

BH₂⁺

Boron dihydride cation

bh2+

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

Na₂⁺

sodium diatomic cation

na2+

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

NaBe

Sodium Beryllium

nabe

Ca₂

Calcium diatomic

ca2

CaC

Calcium monocarbide

cac

ZnCH₂

Zinc methylene

znch2

CCH₂

vinylidene

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

LiN⁺

Lithium Nitride cation

lin+

CN⁺

Cyano cation

cn+

SiN⁺

silicon mononitride cation

sin+

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

LiO⁺

lithium oxide cation

lio+

LiS⁺

Lithium sulfide cation

lis+

NaO⁺

sodium oxide cation

nao+

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

NaS

Sodium sulfide

nas

CuO

Copper Monoxide

cuo

MgO^-

magnesium oxide anion

mgo-

CaO

Calcium monoxide

cao

CaS

Calcium sulfide

cas

ZnO

zinc monoxide

zno

BO⁺

boron monoxide cation

bo+

CS⁺

carbon monosulfide cation

cs+

SiO⁺

silicon monoxide cation

sio+

PS⁺

phosphorus monosulfide cation

ps+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

CaOH

Calcium monohydroxide

caoh

HCS

Thioformyl radical

hcs

HCS⁺

Thioformyl cation

hcs+

100

NaF^-

sodium fluoride anion

naf-

101

Potassium Fluoride

102

NaCl^-

sodium chloride anion

nacl-

103

NaCl⁺

sodium chloride cation

nacl+

104

KCl

Potassium Chloride

kcl

105

CuF

Copper monofluoride

cuf

106

LiBr⁺

lithium bromide cation

libr+

107

CuCl

Copper monochloride

cucl

108

NaBr⁺

sodium bromide cation

nabr+

109

KBr

Potassium Bromide

kbr

110

LiI

Lithium Iodide

lii

111

NaI

Sodium Iodide

nai

112

Potassium Iodide

113

CaF

Calcium monofluoride

caf

114

CaCl

calcium monochloride

cacl

115

ZnF^-

Zinc monofluoride anion

znf-

116

ZnF⁺

Zinc monofluoride cation

znf+

117

ZnCl

Zinc monochloride

zncl

118

CaBr

Calcium monobromide

cabr

119

AlF⁺

Aluminum monofluoride cation

alf+

120

AlI

Aluminum monoiodide

ali

121

PF⁺

phosphorus monofluoride cation

pf+

122

SbF

Antimony monofluoride

sbf

123

SbCl

Antimony monochloride

sbcl

124

Iodine monoxide

125

ClF^-

clorine monofluoride anion

clf-

126

BrCl⁺

bromine chloride cation

brcl+

127

Iodine monofluoride

128

ICl

Iodine monochloride

icl

129

IBr

Iodine monobromide

ibr

130

I₂

Iodine diatomic

131

I₂⁺

Iodine diatomic cation

i2+

132

HOI

Hypoiodous acid

hoi

133

FHF

Hydrogen difluoride

fhf

134

H₂F₂

Hydrogen fluoride dimer

h2f2

135

CH₃I

methyl iodide

ch3i

136

SiH₃I

Silyl Iodide

sih3i

137

Zn(CH₃)₂

dimethyl zinc

dmz

138

KCN

Potassium cyanide

kcn

139

CuCN

Copper cyanide

cucn

140

N₃^-

azide anion

n3-

141

HCNN

diazomethyl radical

hcnn

142

CH₃NC

methyl isocyanide

ch3nc

143

NH₂BHNH₂

diaminoborane

nh2bhnh2

144

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

145

SCN^-

thiocyanide anion

scn-

146

OCS⁺

Carbonyl sulfide cation

cos+

147

CS₂⁺

Carbon disulfide cation

cs2+

148

SCTe

Carbon sulfide Telluride

scte

149

TeO₂

Tellurium Dioxide

teo2

150

CS₂H⁺

Carbon disulfide, protonated

cs2h+

151

HOCN

cyanic acid

hocn

152

HCO₂^-

formate anion

hco2-

153

HNNO

nitrosoazane

hnno

154

CH₂O₂

Dioxirane

diox

155

CH₃CO^-

Acetyl anion

ch3co-

156

CH₃OO

methylperoxy radical

ch3oo

157

CH₂CHOH

ethenol

ch2choh

158

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

159

H₂OCH₃OH

water methanol dimer

h2och3oh

160

ZnF₂

Zinc difluoride

znf2

161

ICN

Cyanogen iodide

icn

162

CaCl₂

Calcium Chloride

cacl2

163

ZnCl₂

Zinc dichloride

zncl2

164

CaBr₂

Calcium dibromide

cabr2

165

CaF₂

Calcium difluoride

caf2

166

INO

Nitrosyl iodide

ino

167

I₃^-

triiodide

i3-

168

HCCF⁺

fluoroacetylene cation

hccf+

169

CH₂FI

fluoroiodomethane

ch2fi

170

CH₂ClI

chloroiodomethane

ch2cli

171

CH₂BrI

bromoiodomethane

ch2bri

172

CH₂I₂

Diiodomethane

ch2i2

173

CH₂CHF⁺

fluoroethene cation

ch2chf+

174

C₂H₃I

Vinyl iodide

c2h3i

175

CH₃OCl

methyl hypochlorite

ch3ocl

176

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

177

C₂H₅I

Ethyl iodide

c2h5i

178

XeF₂

Xenon difluoride

xef2

179

B(CH₃)₃

trimethylborane

bme3

180

SiH(CH₃)₃

trimethylsilane

trimsi

181

HCCCN

Cyanoacetylene

hcccn

182

C₃H₇N

Azetidine

azet

183

Li₂O₂

dilithium dioxide

li2o2

184

K₂O₂

dipotassium dioxide

k2o2

185

CO₃^--

carbonate

co3--

186

TeO₃

Tellurium trioxide

teo3

187

C₂H₂CO

cyclopropenone

c2h2co

188

HCCCHO

2-propynal

hcccho

189

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

190

H₂CS₃

thiocarbonic acid

h2cs3

191

CH₃COO^-

acetate anion

ch3coo-

192

C₃H₄O

allenol

c9000071

193

NH₂CONH₂⁺

Urea cation

urea+

194

CHOCH₂OH

hydroxy acetaldehyde

haa

195

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

196

C₂H₅OO

ethylperoxy radical

c2h5oo

197

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

198

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

199

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

200

Na₂F₂

Sodium Fluoride Dimer

na2f2

201

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

202

AlBr₃

Aluminum Bromide

albr3

203

ClO₃

Chlorine trioxide

clo3

204

ClO₃^-

chlorate anion

clo3-

205

BrO₃^-

Bromate anion

bro3-

206

SbF₃

Antimony Trifluoride

sbf3

207

SbCl₃

Antimony Trichloride

sbcl3

208

AsBr₃

Arsenic tribromide

asbr3

209

NI₃

Nitrogen triiodide

ni3

210

PI₃

Phosphorus triiodide

pi3

211

IF₃

iodone trifluoride

if3

212

CHF₂I

difluoroiodomethane

chf2i

213

CHFClI

fluorochloroiodomethane

chfcli

214

CHCl₂I

dichloroiodomethane

chcl2i

215

CHI₃

Iodoform

chi3

216

C₂H₂F₂

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

c2h2f2e

217

C₂H₂F₂

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

c2h2f2z

218

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

219

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

220

CH₂ClCHO

chloroacetaldehyde

ch2clcho

221

CH₂CFCH₃

2-fluoropropene

2fpro

222

CH₃CH₂CH₂Br

n-propyl bromide

prbr

223

CH₃CHBrCH₃

i-propyl bromide

iprbr

224

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

225

C₅H₇

1,3-pentadienyl radical

pdyl

226

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

227

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

228

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

229

Si(CH₃)₄

tetramethylsilane

tms

230

C₂H₃N₃

1H-1,2,4-Triazole

c288880

231

C₄H₅N

2H-pyrrole

pyrrole2

232

C₄H₅N

3H-pyrrole

pyrrole3

233

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

234

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

235

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

236

CaCO₃

Calcium Carbonate

caco3

237

PO₄^---

phosphate

po4---

238

SO₄^--

sulfate

so4--

239

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

240

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

241

C₄H₄O⁺

Furan cation

furan+

242

C₃H₄O₂

propanedial

243

C₃H₄O₂

propenalol

244

C₂H₄O₃

trioxolane124

triox

245

C₄H₆O

cis-2-butenal

butenal2c

246

C₄H₆O

Furan, 2,5-dihydro-

furan25h

247

C₄H₈O

Furan, tetrahydro-

thf

248

C₃H₈O₂

1,3-Propanediol

c504632

249

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

250

C₄H₁₀O⁺

1-Butanol cation

butanol1+

251

ClONO₂

Chlorine nitrate

clono2

252

TiCl₄

Titanium tetrachloride

ticl4

253

ClO₄^-

perchlorate anion

clo4-

254

BF₄^-

tetrafluoroboron anion

bf4-

255

CCl₄⁺

Carbon tetrachloride cation

ccl4+

256

CF₃I

trifluoroiodomethane

cf3i

257

CCl₃I

trichloroiodomethane

ccl3i

258

CFClBrI

fluorochlorobromoiodomethane

cfclbri

259

CF₂I₂

difluorodiiodomethane

cf2i2

260

CCl₂I₂

dichlorodiiodomethane

ccl2i2

261

CBr₃I

tribromoiododmethane

cbr3i

262

CI₄

tetraiodomethane

ci4

263

SiI₄

silicon tetraiodide

sii4

264

C₂HF₃

Trifluoroethylene

c2hf3

265

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

266

CHClCCHCl

1,3-dichloroallene

chclcchcl

267

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

268

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

269

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

270

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

271

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

272

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

273

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

274

C₄H₉F

1-fluorobutane

butaf1

275

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

276

XeF₄

Xenon tetrafluoride

xef4

277

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

278

C₆H₆⁺

Benzene cation

c6h6+

279

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

280

C₆H₁₂

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

dmcb12t

281

C₆H₁₂

(E)-2-Hexene

e2hexene

282

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

283

C₆H₁₂

3-methylenepentane

c760214

284

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

285

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

286

C₅H₅N

E-2,4-pentadienenitrile

bdcn

287

C₆H₆

Fulvene

fulvene

288

C₅H₇N

Cyclobutanecarbonitrile

c4426113

289

Li₂CO₃

Lithium Carbonate

li2co3

290

C₄H₄O₂

2(5H)-Furanone

furanone

291

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

292

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

293

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

294

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

295

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

296

C₄H₆OS

Vinyl sulfoxide

c1115157

297

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

298

C₅H₁₀O

Pentanal

pal

299

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

300

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

301

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

302

C₂FCl₃

fluorotrichloroethene

c2fcl3

303

SbCl₅

Antimony pentachloride

sbcl5

304

IF₅

pentafluoroiodine

if5

305

CF₃CHO

trifluoroacetaldehyde

cf3cho

306

CCl₃CHO

trichloroacetaldehyde

ccl3cho

307

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

308

CF₃COOH

trifluoroacetic acid

cf3cooh

309

C₄H₈Cl₂

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

c2211678

310

C₆H₅CH₂

benzyl radical

benzyl

311

C₇H₈

cycloheptatriene

cht

312

C₇H₈

Quadricyclane

qucy

313

C₇H₁₂

Norbornane

nor

314

C₇H₁₆

2-methylhexane

2mhex

315

C₇H₁₆

3-methylhexane

hex3m

316

C₆H₇N

2-Methylpyridine

317

C₆H₁₅N

triethylamine

tea

318

N₂O₅

Dinitrogen pentoxide

n2o5

319

C₆H₆O

2,4-Cyclohexadienone

c24599573

320

C₆H₅SH

Benzenethiol

phsh

321

C₄H₈O₂S

Sulfolane

sulfolane

322

CH(C₂H₃)₃

trivinyl methane

tvm

323

C₆H₁₂O

hexanal

c6h12o

324

C₃H₇OC₃H₇

di-n-propyl ether

propr

325

CF₃COF

trifluoroacetyl fluoride

cf3cof

326

CF₃COCl

trifluoroacetyl chloride

cf3cocl

327

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

328

CF₃CHCl₂

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

cf3chcl2

329

CHCl₂CClF₂

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

chcl2cclf2

330

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

331

C₈H₆

benzocyclobutadiene

bcbd

332

C₈H₆

Pentalene

pentalene

333

CH₃C₆H₄CH₃

meta-xylene

mxylene

334

CH₃C₆H₄CH₃

paraxylene

pxylene

335

C₈H₁₆

cyclooctane

cyclooct

336

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

337

C₆H₅CN

phenyl cyanide

phcn

338

C₄O₄^--

squarate dianion

c4o4--

339

C₄H₄N₂O₂

Uracil

uracil

340

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

341

CF₂ClCF₂Cl

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

cf2clcf2cl

342

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

343

CF₂ClCFCl₂

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

cf2clcfcl2

344

CF₃CCl₃

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

cf3ccl3

345

IF₇

Iodine heptafluoride

if7

346

C₆H₄F₂

metadifluorobenzene

mdfb

347

C₉H₈

Indene

indene

348

C₉H₈

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

snt

349

C₉H₂₀

Nonane

nonane

350

C₅H₄N₄

purine

351

CH₃COC₆H₅

acetophenone

acph

352

C₃Cl₃N₃

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

c3cl3n3

353

C₆H₃F₃

Benzene trifluoride 123

bzf3a

354

C₆N₄

Tetracyanoethylene

tcne

355

Fe(CO)₅

Iron pentacarbonyl

ipc

356

Fe(C₅H₅)₂

ferrocene

fecp2

357

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

358

C₁₂H₈

Acenaphthylene

acenaph

359

C₁₂H₁₀

biphenyl

360

C₁₂H₁₀

Heptalene

heptalene

361

C₆H₁₂O₆

Inositol

inositol

362

C₁₄H₁₀

Anthracene

anth

363

C₁₄H₁₀

Phenanthrene

phenanthrene

364

C₁₆H₁₀

Pyrene

pyrene

365

C₁₈H₁₂

Tetracene

tetracene

366

C₆₀

Buckminsterfullerene

c60

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