CCCBDB List of Species with completed calculations

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List of which calculations are completed at B1B95 /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 anion	²S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	Be	Beryllium atom	¹S	K_h
28	Be^-	Beryllium atom anion	²P	K_h
29	Be⁺	Beryllium atom cation	²S	K_h
30	Mg	Magnesium atom	¹S	K_h
31	Mg^-	Magnesium atom anion	²P	K_h
32	Mg⁺	Magnesium atom cation	²S	K_h
33	Ca	Calcium atom	¹S	K_h
34	BeH	beryllium monohydride	²Σ	C_∞v
35	BeH^-	berylium monohydride anion	¹Σ	C_∞v
36	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
37	MgH	magnesium monohydride	²Σ	C_∞v
38	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
39	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
40	CaH	Calcium monohydride	²Σ	C_∞v
41	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
42	TiH	Titanium monohydride	⁴Φ	C_∞v
43	ZnH⁺	Zinc, protonated
44	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
45	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
46	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
47	BeH₂⁺	Beryllium dihydride cation
48	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
49	B	Boron atom	²P	K_h
50	B	Boron atom	⁴P	K_h
51	B^-	Boron atom anion	³P	K_h
52	B⁺	Boron atom cation	¹S	K_h
53	Al	Aluminum atom	²P	K_h
54	Al^-	Aluminum atom anion	³P	K_h
55	Al⁺	Aluminum atom cation	¹S	K_h
56	Sc	Scandium atom	²D	K_h
57	Ga	Gallium atom	²P
58	Ga^-	Gallium atom anion	³P	O_h
59	Ga⁺	Gallium atom cation	¹S
60	BH	Boron monohydride	¹Σ	C_∞v
61	BH	Boron monohydride	³Π	C_∞v
62	BH^-	boron monohydride anion	²Π	C_∞v
63	BH^-	boron monohydride anion	⁴Σ	C_∞v
64	BH⁺	boron monohydride cation	²Σ	C_∞v
65	AlH	aluminum monohydride	¹Σ	C_∞v
66	AlH^-	aluminum monohydride anion	²Π	C_∞v
67	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
68	ScH	Scandium monohydride	¹Σ	C_∞v
69	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
70	GaH	Gallium monohydride	¹Σ	C_∞v
71	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
72	BH₂	boron dihydride	²A₁	C_2v
73	BH₂^-	boron dihydride anion	³B₁	C_2v
74	BH₂^-	boron dihydride anion	¹A₁	C_2v
75	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
76	AlH₂	aluminum dihydride	²A₁	C_2v
77	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
78	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
79	BH₃	boron trihydride	¹A₁^'	D_3h
80	BH₃^-	boron trihydride anion	²A₂^"	D_3h
81	BH₃⁺	boron trihydride cation	²E^'	D_3h
82	BH₃⁺	boron trihydride cation	²B₂	C_2v
83	BH₃⁺	boron trihydride cation		C_2v
84	AlH₃	aluminum trihydride	¹A₁^'	D_3h
85	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
86	AlH₃^-	aluminum trihydride anion		C_3v
87	AlH₃⁺	aluminum trihydride cation	²E	D_3h
88	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
89	ScH₃	Scandium trihydride	¹A₁^'	D_3h
90	ScH₃	Scandium trihydride	¹A₁	C_3v
91	GaH₃	Gallium trihydride	¹A₁^'	D_3h
92	BH₄	borohydride	²B₂	C_2v
93	BH₄^-	borohydride anion	¹A₁	T_d
94	C	Carbon atom	³P₀	K_h
95	C	Carbon atom	³P₁	K_h
96	C^-	Carbon atom anion	⁴S	K_h
97	C^-	Carbon atom anion	²D	K_h
98	C⁺	Carbon atom cation	²P	K_h
99	Si	Silicon atom	³P	K_h
100	Si	Silicon atom	¹S	K_h
101	Si^-	Silicon atom anion	⁴S	K_h
102	Si⁺	Silicon atom cation	²P	K_h
103	Ge	Germanium atom	³P	K_h
104	Ge^-	Germanium anion	⁴S	K_h
105	Ge⁺	Germanium cation	²P	K_h
106	CH	Methylidyne	²Π_1/2	C_∞v
107	CH	Methylidyne	⁴Σ^-	C_∞v
108	CH^-	methylidyne anion	³Σ	C_∞v
109	CH⁺	Methylidyne cation	¹Σ	C_∞v
110	SiH	Silylidyne	²Π	C_∞v
111	SiH^-	silicon monohydride anion	³Σ	C_∞v
112	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
113	GeH	germylidene	²Π	C_∞v
114	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
115	CH₂	Methylene	³B₁	C_2v
116	CH₂	Methylene	³Σ_G	D_∞h
117	CH₂	Methylene	¹A₁	C_2v
118	CH₂^-	methylene anion	²B₁	C_2v
119	CH₂⁺	methylene cation	²A₁	C_2v
120	CH₂⁺	methylene cation	²Π	D_∞h
121	SiH₂	silicon dihydride	¹A₁	C_2v
122	SiH₂	silicon dihydride	³B₁	C_2v
123	SiH₂^-	silicon dihydride anion	²B₁	C_2v
124	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
125	GeH₂	germylene	¹A₁	C_2v
126	GeH₂^-	germylene anion	²B₁	C_2v
127	CH₃	Methyl radical	²A₁	D_3h
128	CH₃^-	methyl anion	¹A₁	C_3v
129	CH₃⁺	methyl cation	¹A₁^'	D_3h
130	SiH₃	Silyl radical	²A₁	C_3v
131	SiH₃^-	Silyl anion	¹A₁	C_3v
132	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
133	GeH₃	Germyl radical	²A₁	C_3v
134	GeH₃⁺	germyl cation	¹A₁^'	D_3h
135	CD₄	methane-d4	¹A₁	T_d
136	CH₂D₂	methane-d2	¹A₁	C_2v
137	CH₃D	methane-d	¹A₁	C_3v
138	CH₄	Methane	¹A₁	T_d
139	CH₄^-	Methane anion	²A₁	T_d
140	CH₄^-	Methane anion	²A₁	C_3v
141	CH₄⁺	Methane cation	²B₁	C_2v
142	CH₄⁺	Methane cation	²T₂	T_d
143	CH₄⁺	Methane cation	²B₂	D_2d
144	CHD₃	methane-d3	¹A₁	C_3v
145	SiH₂D₂	silane-d2
146	SiH₄	Silane	¹A₁	T_d
147	GeH₄	Germane	¹A₁	T_d
148	SiH₅⁺	Silane, protonated
149	N	Nitrogen atom	⁴S	K_h
150	N^-	Nitrogen atom anion	³S	K_h
151	N⁺	Nitrogen atom cation	³P	K_h
152	P	Phosphorus atom	⁴S	K_h
153	P^-	Phosphorus atom anion	³P	K_h
154	P⁺	Phosphorus atom cation	³P	K_h
155	V	Vanadium atom	⁴F	K_h
156	V⁺	Vanadium atom cation	⁵D	K_h
157	As	Arsenic atomic	⁴S	K_h
158	As^-	Arsenic anion	³P	K_h
159	As⁺	Arsenic cation	³P	K_h
160	NH	Imidogen	³Σ^-	C_∞v
161	NH	Imidogen	¹Σ⁺	C_∞v
162	NH^-	Imidogen anion	²Π	C_∞v
163	NH⁺	imidogen cation	²Π	C_∞v
164	PH	phosphorus monohydride	³Σ^-	C_∞v
165	PH	phosphorus monohydride	¹Δ	C_∞v
166	PH^-	phosphorus monohydride anion	²Π	C_∞v
167	PH⁺	phosphorus monohydride cation	²Π	C_∞v
168	AsH	Arsenic monohydride	³Σ	C_∞v
169	AsH	Arsenic monohydride	¹Σ	C_∞v
170	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
171	ND₂	Amidogen-d2	²B₁	C_2v
172	NH₂	Amino radical	²B₁	C_2v
173	NH₂^-	amino anion	¹A₁	C_2v
174	NH₂⁺	Amino cation	³B₁	C_2v
175	NH₂⁺	Amino cation	¹A₁	C_2v
176	PH₂	Phosphino radical	²B₁	C_2v
177	PH₂^-	Phosphino anion	¹A₁	C_2v
178	PH₂⁺	Phosphino cation	¹A₁	C_2v
179	AsH₂	Arsenic dihydride	²A₁	C_2v
180	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
181	ND₃	Ammonia-d3	¹A₁	C_3v
182	NH₃	Ammonia	¹A₁	C_3v
183	NH₃^-	Ammonia anion	²A₁	C_3v
184	NH₃⁺	ammonia cation	²A₂^"	D_3h
185	PH₃	Phosphine	¹A₁	C_3v
186	PH₃⁺	Phosphine cation	²A₁	C_3v
187	AsH₃	Arsine	¹A₁	C_3v
188	AsH₃⁺	Arsine cation	²A₁	C_3v
189	AsH₄⁺	Arsonium
190	NH₄	Ammonium radical
191	NH₄⁺	ammonium cation	¹A₁	T_d
192	PH₄	Phosphoranyl radical
193	PH₄⁺	phosphonium cation
194	O	Oxygen atom	³S	K_h
195	O^-	Oxygen atom anion	²P	K_h
196	O⁺	Oxygen atom cation	⁴S	K_h
197	S	Sulfur atom	³P	K_h
198	S	Sulfur atom
199	S^-	Sulfur atom anion	²P	K_h
200	S⁺	Sulfur atom cation	⁴S	K_h
201	Se	Selenium atom	³P	K_h
202	Se^-	Selenium atom anion	²P	K_h
203	Se⁺	Selenium atom cation	⁴S	K_h
204	DO	Hydroxyl-d	²Π	C_∞v
205	OH	Hydroxyl radical	²Π	C_∞v
206	OH^-	hydroxide anion	¹Σ	C_∞v
207	OH⁺	hydoxyl cation	³Σ	C_∞v
208	OH⁺	hydoxyl cation	¹Σ	C_∞v
209	DS	Mercapto-d	²Π	C_∞v
210	HS	Mercapto radical	²Π	C_∞v
211	HS^-	mercapto anion	¹Σ	C_∞v
212	HS⁺	sulfur monohydride cation	³Σ	C_∞v
213	CrH	Chromium hydride	⁶Σ	C_∞v
214	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
215	HSe	Selenium monohydride	²Π	C_∞v
216	HSe^-	selenium monohydride anion	¹Σ	C_∞v
217	HSe⁺	selenium monohydride cation	³Σ	C_∞v
218	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
219	D₂O	Deuterium oxide	¹A₁	C_2v
220	H₂O	Water	¹A₁	C_2v
221	H₂O^-	water anion	²A₁	C_2v
222	H₂O^-	water anion	²A^'	C_s
223	H₂O⁺	water cation	²B₁	C_2v
224	HDO	Water-d1	¹A₁	C_2v
225	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
226	H₂S	Hydrogen sulfide	¹A₁	C_2v
227	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
228	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
229	H₂Se	Hydrogen selenide	¹A₁	C_2v
230	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
231	H₃O⁺	hydronium cation	¹A₁	C_3v
232	H₃S⁺	Sulfonium cation	¹A₁	C_3v
233	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
234	F	Fluorine atom	²P	K_h
235	F^-	Fluorine atom anion	¹S	K_h
236	F⁺	Fluorine atom cation	³S	K_h
237	F⁺	Fluorine atom cation	¹D	K_h
238	Cl	Chlorine atom	²P	K_h
239	Cl^-	Chlorine atom anion	¹S	K_h
240	Cl⁺	Chlorine atom cation	³P	K_h
241	Cl⁺	Chlorine atom cation	¹D	K_h
242	Br	Bromine atom	²P	K_h
243	Br^-	Bromine atom anion	¹S	K_h
244	Br⁺	Bromine atom cation	³P	K_h
245	DF	Hydrofluoric acid-d	¹Σ	C_∞v
246	HF	Hydrogen fluoride	¹Σ	C_∞v
247	HF^-	hydrogen fluoride anion	²Σ	C_∞v
248	HF⁺	hydrogen fluoride cation	²Π	C_∞v
249	DCl	Hydrochloric acid-d	¹Σ	C_∞v
250	HCl	Hydrogen chloride	¹Σ	C_∞v
251	HCl^-	hydrogen chloride anion	²Σ	C_∞v
252	HCl⁺	hydrogen chloride cation	²Π	C_∞v
253	HBr	hydrogen bromide	¹Σ	C_∞v
254	HBr^-	hydrogen bromide anion	²Σ	C_∞v
255	HBr⁺	hydrogen bromide cation	²Π	C_∞v
256	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
257	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
258	Ne	Neon atom	¹S	K_h
259	Ne	Neon atom
260	Ne^-	Neon atom anion	²S	K_h
261	Ne⁺	Neon atom cation	²P	K_h
262	Ar	Argon atom	¹S	K_h
263	Ar^-	Argon atom anion	²S	K_h
264	Ar⁺	Argon atom cation	²P	K_h
265	Kr	Krypton atom	¹S	K_h
266	Kr⁺	Krypton cation	²P	K_h
267	HeLi⁺	Helium Lithium cation
268	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
269	ArH⁺	Argon hydride cation	¹Σ	C_∞v
270	KrH⁺	Protonated Krypton	¹Σ	C_∞v
271	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
272	Li₂	Lithium diatomic	¹Σ_g	D_∞v
273	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
274	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
275	NaLi	lithium sodium	¹Σ	C_∞v
276	NaLi^-	lithium sodium anion	²Σ	C_∞v
277	NaLi⁺	lithium sodium cation	²Σ	C_∞v
278	Na₂	Sodium diatomic	¹Σ_g	D_∞h
279	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
280	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
281	LiBe	Lithium Beryllium	²Σ	C_∞v
282	LiMg	Lithium magnesium	²Σ	C_∞v
283	NaBe	Sodium Beryllium	²Σ	C_∞v
284	NaMg	Sodium Magnesium	²Σ	C_∞v
285	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
286	Be₂	Beryllium diatomic	³Π_g	D_∞h
287	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
288	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
289	BeMg	Beryllium Magnesium	¹Σ	C_∞v
290	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
291	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
292	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
293	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
294	LiAl	Lithium Aluminum
295	NaAl	Sodium aluminum	¹Σ	C_∞v
296	BeB	Beryllium monoboride	²Π	C_∞v
297	B₂	Boron diatomic	³Σ_g	D_∞h
298	B₂	Boron diatomic	¹Σ_g	D_∞h
299	B₂	Boron diatomic	⁵Σ_u	D_∞h
300	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
301	B₂⁺	Boron diatomic cation	²Π	D_∞h
302	BAl	Boron Aluminum	³Σ	C_∞v
303	Al₂	Aluminum diatomic	³Σ_g	D_∞h
304	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
305	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
306	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
307	BGa	Boron Gallium	³Σ	C_∞v
308	AlGa	Aluminum Gallium	³Σ	C_∞v
309	AlGa	Aluminum Gallium	¹Σ	C_∞v
310	Ga₂	Gallium diatomic	³P_iu
311	HBBH	Diborane(2)	³Σ_G	D_∞h
312	LiBH₄	Lithium borohydride	¹A₁	C_3v
313	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
314	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
315	B₂H₆	Diborane	¹A_g	D_2h
316	B₂H₆⁺	Diborane cation
317	Al₂H₆	dialane	¹A_G	D_2h
318	Ga₂H₆	digallane	¹A_G	D_2h
319	LiC	Lithium Carbide	⁴Σ	C_∞v
320	BeC	Beryllium Carbide	³Σ^-	C_∞v
321	BeC	Beryllium Carbide
322	CaC	Calcium monocarbide
323	BC	boron monocarbide	⁴Σ^-	C_∞v
324	BC	boron monocarbide	²Π	C_∞v
325	BC^-	boron monocarbide anion	³Π_u	C_∞v
326	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
327	BC⁺	boron monocarbide cation	³Σ	C_∞v
328	BC⁺	boron monocarbide cation	¹Σ	C_∞v
329	AlC	Aluminum carbide	⁴Σ	C_∞v
330	BSi	Boron silicide	⁴Σ	C_∞v
331	BSi	Boron silicide	²Σ	C_∞v
332	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
333	C₂	Carbon diatomic	³Π_u	D_∞h
334	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
335	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
336	C₂⁺	carbon diatomic cation	²Π	D_∞h
337	SiC	silicon monocarbide	³Σ	C_∞v
338	SiC	silicon monocarbide	¹Σ	C_∞v
339	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
340	SiC⁺	silicon monocarbide cation	²Π	C_∞v
341	Si₂	Silicon diatomic	³Σ_g	D_∞h
342	Si₂	Silicon diatomic	¹Σ_g	D_∞h
343	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
344	Si₂⁺	silcon diatomic cation	²Π	D_∞h
345	GeC	Germanium monocarbide	¹Σ	C_∞v
346	GeC	Germanium monocarbide
347	SiGe	Silicon Germanium
348	Ge₂	Germanium diatomic	³Σ_g	D_∞h
349	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
350	C₂H	Ethynyl radical	²Σ	C_∞v
351	C₂H^-	Ethynyl anion	¹Σ	C_∞v
352	C₂H⁺	Ethynyl cation	³Π	C_∞v
353	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
354	C₂H₂	Acetylene	¹Σ_g	D_∞h
355	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
356	C₂H₂⁺	acetylene cation
357	CCH₂	vinylidene	¹A₁	C_2v
358	CCH₂	vinylidene	³B₂	C_2v
359	H₂CC^-	vinylidene anion
360	HCCH^-	acetylene anion
361	HCCH^-	acetylene anion
362	Si₂H₂	disilyne
363	Si₂H₂	disilyne
364	Si₂H₂	disilyne
365	Si₂H₂	disilyne
366	CH₃Li	methyl lithium	¹A₁	C_3v
367	CH₂BH	methyleneborane	¹A₁	C_2v
368	C₂H₃	vinyl	²A^'	C_s
369	C₂H₃^-	vinyl anion	¹A^'	C_s
370	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
371	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
372	C₂H₄	Ethylene	¹A_g	D_2h
373	C₂H₄^-	Ethylene anion	²B_2g	D_2h
374	C₂H₄^-	Ethylene anion	²A_g	C_2h
375	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
376	C₂H₄⁺	Ethylene cation	²B₃	D₂
377	CH₃CH	methylmethylene	³A^"	C_s
378	CH₂SiH₂	silaethylene	¹A₁	C_2v
379	Si₂H₄	Disilene
380	Si₂H₄	Disilene
381	Si₂H₄	Disilene
382	CH₃BH₂	methylborane	¹A^'	C_s
383	C₂H₅	Ethyl radical	²A^'	C_s
384	C₂H₅^-	Ethyl anion	¹A^'	C_s
385	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
386	C₂H₆	Ethane	¹A_1g	D_3d
387	C₂H₆	Ethane	¹A₁^'	D_3h
388	C₂H₆⁺	ethane cation	²B_g	C_2h
389	C₂H₆⁺	ethane cation	²A_g	C_i
390	CH₃SiH₃	methyl silane	¹A₁	C₃
391	Si₂H₆	disilane	¹E_u	D_3d
392	GeH₃CH₃	methyl germane	¹A₁	C_3v
393	C₂H₇⁺	Ethane, protonated	¹A	C₂
394	LiN	Lithium Nitride	³Σ	C_∞v
395	LiN	Lithium Nitride	¹Σ	C_∞v
396	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
397	LiP	Lithium monophosphide
398	LiP	Lithium monophosphide
399	BeN	Beryllium mononitride	⁴Σ	C_∞v
400	BeN	Beryllium mononitride	²Π	C_∞v
401	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
402	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
403	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
404	MgN	Magnesium Nitride
405	MgN	Magnesium Nitride
406	BN^-	boron nitride anion	²Σ	C_∞v
407	AlN^-	aluminum mononitride anion	²Σ	C_∞v
408	AlN⁺	aluminum mononitride cation	²Π	C_∞v
409	BP	Boron monophosphide	³Π	C_∞v
410	BP	Boron monophosphide	¹Σ	C_∞v
411	AlP	Aluminum monophosphide	³Σ	C_∞v
412	AlP	Aluminum monophosphide	³Π	C_∞v
413	AlP	Aluminum monophosphide	¹Σ	C_∞v
414	GaN	Gallium mononitride	³Π	C_∞v
415	GaN	Gallium mononitride	¹Σ	C_∞v
416	GaP	Gallium monophosphide	³Σ	C_∞v
417	GaP	Gallium monophosphide	¹Σ	C_∞v
418	GaAs	Gallium arsenide	³Π
419	GaAs	Gallium arsenide	¹Σ
420	BN	boron nitride	³Π	C_∞v
421	BN	boron nitride	¹Σ	C_∞v
422	BN⁺	boron nitride cation	²Π	C_∞v
423	AlN	Aluminum nitride	³Π_i	C_∞v
424	AlN	Aluminum nitride	¹Σ	C_∞v
425	CN	Cyano radical	²Σ	C_∞v
426	CN^-	cyanide anion	¹Σ	C_∞v
427	CN⁺	Cyano cation	¹Σ	C_∞v
428	CP	Carbon monophosphide	²Σ	C_∞v
429	CP^-	carbon monophosphide anion	¹Σ	C_∞v
430	CP⁺	carbon monophosphide cation	³Σ	C_∞v
431	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
432	SiN	Silicon nitride	²Σ	C_∞v
433	SiN^-	silicon mononitride anion	¹Σ	C_∞v
434	SiN⁺	silicon mononitride cation	³Π	C_∞v
435	SiP	Silicon monophosphide	²Π	C_∞v
436	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
437	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
438	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
439	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
440	N₂	Nitrogen diatomic
441	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
442	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
443	PN	Phosphorus mononitride	¹Σ	C_∞v
444	PN^-	phosphorus nitride anion	²Π	C_∞v
445	PN⁺	phosphorus nitride cation	²Π	C_∞v
446	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
447	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
448	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
449	AsN	Arsenic mononitride	¹Σ	C_∞v
450	AsP	Arsenic monophosphide	¹Σ	C_∞v
451	As₂	Arsenic diatomic	¹Σ_g	D_∞h
452	HNB	hydrogen nitrogen boron	²Σ	C_∞v
453	HNC	hydrogen isocyanide	¹Σ	C_∞v
454	HCN	Hydrogen cyanide	¹Σ	C_∞v
455	HCN^-	Hydrogen cyanide anion	²A^'	C_s
456	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
457	HNC⁺	hydrogen isocyanide cation
458	HCP	Phosphaethyne	¹Σ	C_∞v
459	HCP⁺	Phosphaethyne cation
460	NNH	Dinitrogen monohydride	²A^'	C_s
461	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
462	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
463	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
464	LiNH₂	lithium amide
465	HBNH	Boranimine	¹Σ	C_∞v
466	CNH₂	Aminomethylidyne radical	²B₂	C_2v
467	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
468	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
469	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
470	HCNH	methyleneazane	²A^'	CS cis
471	HCNH	methyleneazane	²A^'	CS trans
472	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
473	H₂NN	Isodiazene
474	N₂H₂	(E)-diazene	¹A_g	C_2h
475	N₂H₂	(Z)-Diazene	¹A₁	C_2v
476	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
477	CH₂NH	Methanimine	¹A^'	C_s
478	CH₂NH⁺	Methanimine cation
479	CHNH₂	aminomethylene
480	CHNH₂⁺	Aminocarbene cation
481	CH₂PH	Phosphaethene	¹A^'	C_s
482	BH₂NH₂	Boranamine
483	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
484	N₂H₄	Hydrazine	¹A	C₂
485	N₂H₄⁺	hydrazine cation	²A_G	C_2h
486	P₂H₄	Diphosphine	¹A	C₂
487	CH₃NH₂	methyl amine	¹A^'	C_s
488	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
489	CH₃PH₂	Methyl phosphine	¹A^'	C_s
490	SiH₃NH₂	Silane, amino
491	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
492	BH₃PH₃	borane phosphine
493	BH₃NH₃	borane ammonia	¹A₁	C_3v
494	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
495	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
496	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
497	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
498	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
499	N₂H₇⁺	ammonia ammonium dimer
500	LiO	lithium oxide	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 anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

100

Silicon atom

¹S

K_h

101

Si^-

Silicon atom anion

⁴S

K_h

102

Si⁺

Silicon atom cation

²P

K_h

103

Germanium atom

³P

K_h

104

Ge^-

Germanium anion

⁴S

K_h

105

Ge⁺

Germanium cation

²P

K_h

106

Methylidyne

²Π_1/2

C_∞v

107

Methylidyne

⁴Σ^-

C_∞v

108

CH^-

methylidyne anion

³Σ

C_∞v

109

CH⁺

Methylidyne cation

¹Σ

C_∞v

110

SiH

Silylidyne

²Π

C_∞v

111

SiH^-

silicon monohydride anion

³Σ

C_∞v

112

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

113

GeH

germylidene

²Π

C_∞v

114

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

115

CH₂

Methylene

³B₁

C_2v

116

CH₂

Methylene

³Σ_G

D_∞h

117

CH₂

Methylene

¹A₁

C_2v

118

CH₂^-

methylene anion

²B₁

C_2v

119

CH₂⁺

methylene cation

²A₁

C_2v

120

CH₂⁺

methylene cation

²Π

D_∞h

121

SiH₂

silicon dihydride

¹A₁

C_2v

122

SiH₂

silicon dihydride

³B₁

C_2v

123

SiH₂^-

silicon dihydride anion

²B₁

C_2v

124

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

125

GeH₂

germylene

¹A₁

C_2v

126

GeH₂^-

germylene anion

²B₁

C_2v

127

CH₃

Methyl radical

²A₁

D_3h

128

CH₃^-

methyl anion

¹A₁

C_3v

129

CH₃⁺

methyl cation

¹A₁^'

D_3h

130

SiH₃

Silyl radical

²A₁

C_3v

131

SiH₃^-

Silyl anion

¹A₁

C_3v

132

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

133

GeH₃

Germyl radical

²A₁

C_3v

134

GeH₃⁺

germyl cation

¹A₁^'

D_3h

135

CD₄

methane-d4

¹A₁

T_d

136

CH₂D₂

methane-d2

¹A₁

C_2v

137

CH₃D

methane-d

¹A₁

C_3v

138

CH₄

Methane

¹A₁

T_d

139

CH₄^-

Methane anion

²A₁

T_d

140

CH₄^-

Methane anion

²A₁

C_3v

141

CH₄⁺

Methane cation

²B₁

C_2v

142

CH₄⁺

Methane cation

²T₂

T_d

143

CH₄⁺

Methane cation

²B₂

D_2d

144

CHD₃

methane-d3

¹A₁

C_3v

145

SiH₂D₂

silane-d2

146

SiH₄

Silane

¹A₁

T_d

147

GeH₄

Germane

¹A₁

T_d

148

SiH₅⁺

Silane, protonated

149

Nitrogen atom

⁴S

K_h

150

N^-

Nitrogen atom anion

³S

K_h

151

N⁺

Nitrogen atom cation

³P

K_h

152

Phosphorus atom

⁴S

K_h

153

P^-

Phosphorus atom anion

³P

K_h

154

P⁺

Phosphorus atom cation

³P

K_h

155

Vanadium atom

⁴F

K_h

156

V⁺

Vanadium atom cation

⁵D

K_h

157

Arsenic atomic

⁴S

K_h

158

As^-

Arsenic anion

³P

K_h

159

As⁺

Arsenic cation

³P

K_h

160

Imidogen

³Σ^-

C_∞v

161

Imidogen

¹Σ⁺

C_∞v

162

NH^-

Imidogen anion

²Π

C_∞v

163

NH⁺

imidogen cation

²Π

C_∞v

164

phosphorus monohydride

³Σ^-

C_∞v

165

phosphorus monohydride

¹Δ

C_∞v

166

PH^-

phosphorus monohydride anion

²Π

C_∞v

167

PH⁺

phosphorus monohydride cation

²Π

C_∞v

168

AsH

Arsenic monohydride

³Σ

C_∞v

169

AsH

Arsenic monohydride

¹Σ

C_∞v

170

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

171

ND₂

Amidogen-d2

²B₁

C_2v

172

NH₂

Amino radical

²B₁

C_2v

173

NH₂^-

amino anion

¹A₁

C_2v

174

NH₂⁺

Amino cation

³B₁

C_2v

175

NH₂⁺

Amino cation

¹A₁

C_2v

176

PH₂

Phosphino radical

²B₁

C_2v

177

PH₂^-

Phosphino anion

¹A₁

C_2v

178

PH₂⁺

Phosphino cation

¹A₁

C_2v

179

AsH₂

Arsenic dihydride

²A₁

C_2v

180

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

181

ND₃

Ammonia-d3

¹A₁

C_3v

182

NH₃

Ammonia

¹A₁

C_3v

183

NH₃^-

Ammonia anion

²A₁

C_3v

184

NH₃⁺

ammonia cation

²A₂^"

D_3h

185

PH₃

Phosphine

¹A₁

C_3v

186

PH₃⁺

Phosphine cation

²A₁

C_3v

187

AsH₃

Arsine

¹A₁

C_3v

188

AsH₃⁺

Arsine cation

²A₁

C_3v

189

AsH₄⁺

Arsonium

190

NH₄

Ammonium radical

191

NH₄⁺

ammonium cation

¹A₁

T_d

192

PH₄

Phosphoranyl radical

193

PH₄⁺

phosphonium cation

194

Oxygen atom

³S

K_h

195

O^-

Oxygen atom anion

²P

K_h

196

O⁺

Oxygen atom cation

⁴S

K_h

197

Sulfur atom

³P

K_h

198

Sulfur atom

199

S^-

Sulfur atom anion

²P

K_h

200

S⁺

Sulfur atom cation

⁴S

K_h

201

Selenium atom

³P

K_h

202

Se^-

Selenium atom anion

²P

K_h

203

Se⁺

Selenium atom cation

⁴S

K_h

204

Hydroxyl-d

²Π

C_∞v

205

Hydroxyl radical

²Π

C_∞v

206

OH^-

hydroxide anion

¹Σ

C_∞v

207

OH⁺

hydoxyl cation

³Σ

C_∞v

208

OH⁺

hydoxyl cation

¹Σ

C_∞v

209

Mercapto-d

²Π

C_∞v

210

Mercapto radical

²Π

C_∞v

211

HS^-

mercapto anion

¹Σ

C_∞v

212

HS⁺

sulfur monohydride cation

³Σ

C_∞v

213

CrH

Chromium hydride

⁶Σ

C_∞v

214

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

215

HSe

Selenium monohydride

²Π

C_∞v

216

HSe^-

selenium monohydride anion

¹Σ

C_∞v

217

HSe⁺

selenium monohydride cation

³Σ

C_∞v

218

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

219

D₂O

Deuterium oxide

¹A₁

C_2v

220

H₂O

Water

¹A₁

C_2v

221

H₂O^-

water anion

²A₁

C_2v

222

H₂O^-

water anion

²A^'

C_s

223

H₂O⁺

water cation

²B₁

C_2v

224

HDO

Water-d1

¹A₁

C_2v

225

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

226

H₂S

Hydrogen sulfide

¹A₁

C_2v

227

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

228

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

229

H₂Se

Hydrogen selenide

¹A₁

C_2v

230

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

231

H₃O⁺

hydronium cation

¹A₁

C_3v

232

H₃S⁺

Sulfonium cation

¹A₁

C_3v

233

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

234

Fluorine atom

²P

K_h

235

F^-

Fluorine atom anion

¹S

K_h

236

F⁺

Fluorine atom cation

³S

K_h

237

F⁺

Fluorine atom cation

¹D

K_h

238

Chlorine atom

²P

K_h

239

Cl^-

Chlorine atom anion

¹S

K_h

240

Cl⁺

Chlorine atom cation

³P

K_h

241

Cl⁺

Chlorine atom cation

¹D

K_h

242

Bromine atom

²P

K_h

243

Br^-

Bromine atom anion

¹S

K_h

244

Br⁺

Bromine atom cation

³P

K_h

245

Hydrofluoric acid-d

¹Σ

C_∞v

246

Hydrogen fluoride

¹Σ

C_∞v

247

HF^-

hydrogen fluoride anion

²Σ

C_∞v

248

HF⁺

hydrogen fluoride cation

²Π

C_∞v

249

DCl

Hydrochloric acid-d

¹Σ

C_∞v

250

HCl

Hydrogen chloride

¹Σ

C_∞v

251

HCl^-

hydrogen chloride anion

²Σ

C_∞v

252

HCl⁺

hydrogen chloride cation

²Π

C_∞v

253

HBr

hydrogen bromide

¹Σ

C_∞v

254

HBr^-

hydrogen bromide anion

²Σ

C_∞v

255

HBr⁺

hydrogen bromide cation

²Π

C_∞v

256

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

257

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

258

Neon atom

¹S

K_h

259

Neon atom

260

Ne^-

Neon atom anion

²S

K_h

261

Ne⁺

Neon atom cation

²P

K_h

262

Argon atom

¹S

K_h

263

Ar^-

Argon atom anion

²S

K_h

264

Ar⁺

Argon atom cation

²P

K_h

265

Krypton atom

¹S

K_h

266

Kr⁺

Krypton cation

²P

K_h

267

HeLi⁺

Helium Lithium cation

268

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

269

ArH⁺

Argon hydride cation

¹Σ

C_∞v

270

KrH⁺

Protonated Krypton

¹Σ

C_∞v

271

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

272

Li₂

Lithium diatomic

¹Σ_g

D_∞v

273

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

274

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

275

NaLi

lithium sodium

¹Σ

C_∞v

276

NaLi^-

lithium sodium anion

²Σ

C_∞v

277

NaLi⁺

lithium sodium cation

²Σ

C_∞v

278

Na₂

Sodium diatomic

¹Σ_g

D_∞h

279

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

280

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

281

LiBe

Lithium Beryllium

²Σ

C_∞v

282

LiMg

Lithium magnesium

²Σ

C_∞v

283

NaBe

Sodium Beryllium

²Σ

C_∞v

284

NaMg

Sodium Magnesium

²Σ

C_∞v

285

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

286

Be₂

Beryllium diatomic

³Π_g

D_∞h

287

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

288

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

289

BeMg

Beryllium Magnesium

¹Σ

C_∞v

290

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

291

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

292

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

293

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

294

LiAl

Lithium Aluminum

295

NaAl

Sodium aluminum

¹Σ

C_∞v

296

BeB

Beryllium monoboride

²Π

C_∞v

297

B₂

Boron diatomic

³Σ_g

D_∞h

298

B₂

Boron diatomic

¹Σ_g

D_∞h

299

B₂

Boron diatomic

⁵Σ_u

D_∞h

300

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

301

B₂⁺

Boron diatomic cation

²Π

D_∞h

302

BAl

Boron Aluminum

³Σ

C_∞v

303

Al₂

Aluminum diatomic

³Σ_g

D_∞h

304

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

305

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

306

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

307

BGa

Boron Gallium

³Σ

C_∞v

308

AlGa

Aluminum Gallium

³Σ

C_∞v

309

AlGa

Aluminum Gallium

¹Σ

C_∞v

310

Ga₂

Gallium diatomic

³P_iu

311

HBBH

Diborane(2)

³Σ_G

D_∞h

312

LiBH₄

Lithium borohydride

¹A₁

C_3v

313

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

314

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

315

B₂H₆

Diborane

¹A_g

D_2h

316

B₂H₆⁺

Diborane cation

317

Al₂H₆

dialane

¹A_G

D_2h

318

Ga₂H₆

digallane

¹A_G

D_2h

319

LiC

Lithium Carbide

⁴Σ

C_∞v

320

BeC

Beryllium Carbide

³Σ^-

C_∞v

321

BeC

Beryllium Carbide

322

CaC

Calcium monocarbide

323

boron monocarbide

⁴Σ^-

C_∞v

324

boron monocarbide

²Π

C_∞v

325

BC^-

boron monocarbide anion

³Π_u

C_∞v

326

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

327

BC⁺

boron monocarbide cation

³Σ

C_∞v

328

BC⁺

boron monocarbide cation

¹Σ

C_∞v

329

AlC

Aluminum carbide

⁴Σ

C_∞v

330

BSi

Boron silicide

⁴Σ

C_∞v

331

BSi

Boron silicide

²Σ

C_∞v

332

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

333

C₂

Carbon diatomic

³Π_u

D_∞h

334

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

335

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

336

C₂⁺

carbon diatomic cation

²Π

D_∞h

337

SiC

silicon monocarbide

³Σ

C_∞v

338

SiC

silicon monocarbide

¹Σ

C_∞v

339

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

340

SiC⁺

silicon monocarbide cation

²Π

C_∞v

341

Si₂

Silicon diatomic

³Σ_g

D_∞h

342

Si₂

Silicon diatomic

¹Σ_g

D_∞h

343

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

344

Si₂⁺

silcon diatomic cation

²Π

D_∞h

345

GeC

Germanium monocarbide

¹Σ

C_∞v

346

GeC

Germanium monocarbide

347

SiGe

Silicon Germanium

348

Ge₂

Germanium diatomic

³Σ_g

D_∞h

349

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

350

C₂H

Ethynyl radical

²Σ

C_∞v

351

C₂H^-

Ethynyl anion

¹Σ

C_∞v

352

C₂H⁺

Ethynyl cation

³Π

C_∞v

353

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

354

C₂H₂

Acetylene

¹Σ_g

D_∞h

355

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

356

C₂H₂⁺

acetylene cation

357

CCH₂

vinylidene

¹A₁

C_2v

358

CCH₂

vinylidene

³B₂

C_2v

359

H₂CC^-

vinylidene anion

360

HCCH^-

acetylene anion

361

HCCH^-

acetylene anion

362

Si₂H₂

disilyne

363

Si₂H₂

disilyne

364

Si₂H₂

disilyne

365

Si₂H₂

disilyne

366

CH₃Li

methyl lithium

¹A₁

C_3v

367

CH₂BH

methyleneborane

¹A₁

C_2v

368

C₂H₃

vinyl

²A^'

C_s

369

C₂H₃^-

vinyl anion

¹A^'

C_s

370

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

371

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

372

C₂H₄

Ethylene

¹A_g

D_2h

373

C₂H₄^-

Ethylene anion

²B_2g

D_2h

374

C₂H₄^-

Ethylene anion

²A_g

C_2h

375

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

376

C₂H₄⁺

Ethylene cation

²B₃

D₂

377

CH₃CH

methylmethylene

³A^"

C_s

378

CH₂SiH₂

silaethylene

¹A₁

C_2v

379

Si₂H₄

Disilene

380

Si₂H₄

Disilene

381

Si₂H₄

Disilene

382

CH₃BH₂

methylborane

¹A^'

C_s

383

C₂H₅

Ethyl radical

²A^'

C_s

384

C₂H₅^-

Ethyl anion

¹A^'

C_s

385

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

386

C₂H₆

Ethane

¹A_1g

D_3d

387

C₂H₆

Ethane

¹A₁^'

D_3h

388

C₂H₆⁺

ethane cation

²B_g

C_2h

389

C₂H₆⁺

ethane cation

²A_g

C_i

390

CH₃SiH₃

methyl silane

¹A₁

C₃

391

Si₂H₆

disilane

¹E_u

D_3d

392

GeH₃CH₃

methyl germane

¹A₁

C_3v

393

C₂H₇⁺

Ethane, protonated

¹A

C₂

394

LiN

Lithium Nitride

³Σ

C_∞v

395

LiN

Lithium Nitride

¹Σ

C_∞v

396

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

397

LiP

Lithium monophosphide

398

LiP

Lithium monophosphide

399

BeN

Beryllium mononitride

⁴Σ

C_∞v

400

BeN

Beryllium mononitride

²Π

C_∞v

401

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

402

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

403

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

404

MgN

Magnesium Nitride

405

MgN

Magnesium Nitride

406

BN^-

boron nitride anion

²Σ

C_∞v

407

AlN^-

aluminum mononitride anion

²Σ

C_∞v

408

AlN⁺

aluminum mononitride cation

²Π

C_∞v

409

Boron monophosphide

³Π

C_∞v

410

Boron monophosphide

¹Σ

C_∞v

411

AlP

Aluminum monophosphide

³Σ

C_∞v

412

AlP

Aluminum monophosphide

³Π

C_∞v

413

AlP

Aluminum monophosphide

¹Σ

C_∞v

414

GaN

Gallium mononitride

³Π

C_∞v

415

GaN

Gallium mononitride

¹Σ

C_∞v

416

GaP

Gallium monophosphide

³Σ

C_∞v

417

GaP

Gallium monophosphide

¹Σ

C_∞v

418

GaAs

Gallium arsenide

³Π

419

GaAs

Gallium arsenide

¹Σ

420

boron nitride

³Π

C_∞v

421

boron nitride

¹Σ

C_∞v

422

BN⁺

boron nitride cation

²Π

C_∞v

423

AlN

Aluminum nitride

³Π_i

C_∞v

424

AlN

Aluminum nitride

¹Σ

C_∞v

425

Cyano radical

²Σ

C_∞v

426

CN^-

cyanide anion

¹Σ

C_∞v

427

CN⁺

Cyano cation

¹Σ

C_∞v

428

Carbon monophosphide

²Σ

C_∞v

429

CP^-

carbon monophosphide anion

¹Σ

C_∞v

430

CP⁺

carbon monophosphide cation

³Σ

C_∞v

431

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

432

SiN

Silicon nitride

²Σ

C_∞v

433

SiN^-

silicon mononitride anion

¹Σ

C_∞v

434

SiN⁺

silicon mononitride cation

³Π

C_∞v

435

SiP

Silicon monophosphide

²Π

C_∞v

436

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

437

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

438

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

439

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

440

N₂

Nitrogen diatomic

441

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

442

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

443

Phosphorus mononitride

¹Σ

C_∞v

444

PN^-

phosphorus nitride anion

²Π

C_∞v

445

PN⁺

phosphorus nitride cation

²Π

C_∞v

446

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

447

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

448

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

449

AsN

Arsenic mononitride

¹Σ

C_∞v

450

AsP

Arsenic monophosphide

¹Σ

C_∞v

451

As₂

Arsenic diatomic

¹Σ_g

D_∞h

452

HNB

hydrogen nitrogen boron

²Σ

C_∞v

453

HNC

hydrogen isocyanide

¹Σ

C_∞v

454

HCN

Hydrogen cyanide

¹Σ

C_∞v

455

HCN^-

Hydrogen cyanide anion

²A^'

C_s

456

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

457

HNC⁺

hydrogen isocyanide cation

458

HCP

Phosphaethyne

¹Σ

C_∞v

459

HCP⁺

Phosphaethyne cation

460

NNH

Dinitrogen monohydride

²A^'

C_s

461

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

462

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

463

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

464

LiNH₂

lithium amide

465

HBNH

Boranimine

¹Σ

C_∞v

466

CNH₂

Aminomethylidyne radical

²B₂

C_2v

467

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

468

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

469

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

470

HCNH

methyleneazane

²A^'

CS cis

471

HCNH

methyleneazane

²A^'

CS trans

472

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

473

H₂NN

Isodiazene

474

N₂H₂

(E)-diazene

¹A_g

C_2h

475

N₂H₂

(Z)-Diazene

¹A₁

C_2v

476

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

477

CH₂NH

Methanimine

¹A^'

C_s

478

CH₂NH⁺

Methanimine cation

479

CHNH₂

aminomethylene

480

CHNH₂⁺

Aminocarbene cation

481

CH₂PH

Phosphaethene

¹A^'

C_s

482

BH₂NH₂

Boranamine

483

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

484

N₂H₄

Hydrazine

¹A

C₂

485

N₂H₄⁺

hydrazine cation

²A_G

C_2h

486

P₂H₄

Diphosphine

¹A

C₂

487

CH₃NH₂

methyl amine

¹A^'

C_s

488

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

489

CH₃PH₂

Methyl phosphine

¹A^'

C_s

490

SiH₃NH₂

Silane, amino

491

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

492

BH₃PH₃

borane phosphine

493

BH₃NH₃

borane ammonia

¹A₁

C_3v

494

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

495

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

496

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

497

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

498

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

499

N₂H₇⁺

ammonia ammonium dimer

500

LiO

lithium oxide

²Σ

C_∞v

501

LiO^-

lithium oxide anion

¹Σ

C_∞v

502

LiO^-

lithium oxide anion

³Σ

C_∞v

503

LiO⁺

lithium oxide cation

³Σ

C_∞v

504

LiO⁺

lithium oxide cation

¹Σ

C_∞v

505

LiS

Lithium monosulfide

²Π

C_∞v

506

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

507

NaO

sodium monoxide

²Σ

C_∞v

508

NaO^-

sodium oxide anion

¹Σ

C_∞v

509

NaO⁺

sodium oxide cation

³Σ

C_∞v

510

NaS

Sodium sulfide

²Π

C_∞v

511

LiSe

Lithium monoselenide

512

BeO

beryllium oxide

¹Σ

C_∞v

513

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

514

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

515

BeS

beryllium sulfide

¹Σ

C_∞v

516

MgO

magnesium oxide

¹Σ⁺

C_∞v

517

MgO^-

magnesium oxide anion

²Σ

C_∞v

518

MgO⁺

magnesium oxide cation

²Π

C_∞v

519

CaO

Calcium monoxide

¹Σ

C_∞v

520

MgS

magnesium sulfide

¹Σ

C_∞v

521

MgS^-

magnesium sulfide anion

²Σ

C_∞v

522

MgS⁺

magnesium sulfide cation

²Π

C_∞v

523

CaS

Calcium sulfide

¹Σ

C_∞v

524

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

525

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

526

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

527

boron monoxide

²Σ

C_∞v

528

BO^-

boron monoxide anion

¹Σ

C_∞v

529

AlO

Aluminum monoxide

²Σ

C_∞v

530

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

531

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

532

boron sulfide

²Σ

C_∞v

533

BS^-

boron monosulfide anion

¹Σ

C_∞v

534

BS⁺

boron monosulfide cation

¹Σ

C_∞v

535

AlS

Aluminum sulfide

²Σ

C_∞v

536

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

537

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

538

ScO

Scandium monoxide

²Σ

C_∞v

539

GaO

Gallium monoxide

²Σ

C_∞v

540

GaS

Gallium monosulfide

541

BO⁺

boron monoxide cation

¹Σ

C_∞v

542

Carbon monoxide

¹Σ

C_∞v

543

Carbon monoxide

³Π

C_∞v

544

CO^-

carbon monoxide anion

²Π

C_∞v

545

CO⁺

carbon monoxide cation

²Σ

C_∞v

546

carbon monosulfide

¹Σ

C_∞v

547

CS^-

carbon monosulfide anion

²Π

C_∞v

548

CS⁺

carbon monosulfide cation

²Σ

C_∞v

549

SiO

Silicon monoxide

¹Σ

C_∞v

550

SiO^-

silicon monoxide anion

²Π

C_∞v

551

SiO⁺

silicon monoxide cation

²Σ

C_∞v

552

SiS

silicon monosulfide

¹Σ

C_∞v

553

SiS^-

silicon monosulfide anion

²Π

C_∞v

554

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

555

TiO

Titanium monoxide

³Δ

C_∞v

556

CSe

Carbon monoselenide

¹Σ

C_∞v

557

CSe^-

Carbon monoselenide anion

²Π

C_∞v

558

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

559

GeO

Germanium monoxide

¹Σ

C_∞v

560

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

561

GeS

Germanium monosulfide

¹Σ

C_∞v

562

SiSe

Silicon Monoselenide

563

SiSe⁺

Silicon Monoselenide cation

564

GeSe

Germanium monoselenide

565

Nitric oxide

²Π

C_∞v

566

NO^-

nitric oxide anion

³Σ

C_∞v

567

NO^-

nitric oxide anion

¹Δ

C_∞v

568

NO⁺

nitric oxide cation

¹Σ

C_∞v

569

Mononitrogen monosulfide

²Π

C_∞v

570

NS^-

nitrogen sulfide anion

³Σ

C_∞v

571

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

572

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

573

Phosphorus monoxide

²Π

C_∞v

574

PO^-

phosphorus monoxide anion

³Σ

C_∞v

575

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

576

phosphorus sulfide

²Σ

C_∞v

577

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

578

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

579

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

580

Vanadium monoxide

⁴Σ^-

581

AsO

Arsenic monoxide

²Π

C_∞v

582

NSe

Nitrogen monoselenide

²Π

C_∞v

583

AsS

Arsenic monosulfide

²Π

C_∞v

584

PSe

Phosphorus monoselenide

²Π

C_∞v

585

AsSe

Arsenic monoselenide

²Π

C_∞v

586

O₂

Oxygen diatomic

³Σ_g

D_∞h

587

O₂

Oxygen diatomic

¹Δ_g

D_∞h

588

O₂^-

oxygen diatomic anion

²Π

D_∞h

589

O₂^--

dioxygen dianion

590

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

591

Sulfur monoxide

³Σ

C_∞v

592

Sulfur monoxide

¹Σ

C_∞v

593

SO^-

sulfur monoxide anion

²Π

C_∞v

594

SO⁺

sulfur monoxide cation

²Π

C_∞v

595

S₂

Sulfur diatomic

³Σ_g

D_∞h

596

S₂

Sulfur diatomic

¹Σ

D_∞h

597

S₂^-

sulfur diatomic anion

²Π

D_∞h

598

S₂⁺

sulfur diatomic cation

²Π

D_∞h

599

SeO

Selenium monoxide

³Σ

C_∞v

600

SeO

Selenium monoxide

¹?

C_∞v

601

SeO^-

selenium monoxide anion

²Π

C_∞v

602

SeO⁺

selenium monoxide cation

²Π

C_∞v

603

SeS

Selenium monosulfide

³Σ

C_∞v

604

SeS^-

selenium monosulfide anion

²Π

C_∞v

605

SeS⁺

selenium monosulfide cation

²Π

C_∞v

606

Se₂

Selenium diatomic

³Σ_g

D_∞h

607

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

608

Se₂^-

selenium diatomic anion

²Π

D_∞h

609

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

610

LiOH

lithium hydroxide

¹Σ

C_∞v

611

NaOH

sodium hydroxide

¹Σ

C_∞v

612

BeOH

beryllium monohydroxide

²A^'

C_s

613

BeOH

beryllium monohydroxide

²Σ

C_∞v

614

MgOH

magnesium hydroxide

²A^'

C_s

615

HBO

Boron hydride oxide

¹Σ

C_∞v

616

HBS

hydrogen boron sulfide

¹Σ

C_∞v

617

COH

Hydroxymethylidyne

618

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

619

HCO

Formyl radical

²A^'

C_s

620

HCO^-

formyl anion

¹A^'

C_s

621

HCO⁺

Formyl cation

¹Σ

C_∞v

622

HCS

Thioformyl radical

²A^'

C_s

623

HCS^-

Thioformyl anion

¹A^'

C_s

624

HCS⁺

Thioformyl cation

¹Σ

C_∞v

625

HNO

Nitrosyl hydride

¹A^'

C_s

626

HNO^-

Nitrosyl hydride anion

²A^"

C_s

627

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

628

NOH

Hydroxyimidogen

³A^"

C_s

629

NOH⁺

O-protonated nitric oxide

²A^'

C_s

630

HNS

Sulfur imide

¹A^'

C_s

631

HNS^-

Sulfur imide anion

²A

C_s

632

HO₂

Hydroperoxy radical

²A^"

C_s

633

HO₂^-

Hydroperoxy anion

¹A^'

C_s

634

HO₂⁺

Hydroperoxy cation

³A^"

C_s

635

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

636

HSO⁺

Sulfur Monoxide, S-protonated

637

SOH

Sulfur Hydroxide

638

SOH⁺

Sulfur Monoxide, protonated

639

HS₂

Thiosulfeno radical

²A^"

C_s

640

H₂CO

Formaldehyde

¹A₁

C_2v

641

H₂CO^-

formaldehyde anion

²A^'

C_s

642

H₂CO^-

formaldehyde anion

643

H₂CO⁺

formaldehyde cation

²B₂

C_2v

644

HOCH

hydroxycarbene

¹A^'

CS trans

645

HOCH

hydroxycarbene

¹A^'

CS cis

646

H₂CS

Thioformaldehyde

¹A₁

C_2v

647

H₂CS^-

thioformaldehyde anion

648

H₂CS^-

thioformaldehyde anion

649

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

650

H₂CSe

Selenoformaldehyde

651

H₂NO

nitroxide

²B₁

C_2v

652

H₂NO

nitroxide

²A^'

C_s

653

H₂O₂

Hydrogen peroxide

¹A

C₂

654

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

655

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

656

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

657

H₂OO

water oxide

658

HOSH

hydrogen thioperoxide

659

H₂S₂

Disulfane

¹A

C₂

660

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

661

H₂Se₂

hydrogen diselenide

662

CH₂OH

Hydroxymethyl radical

²A

C₁

663

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

664

CH₃O

Methoxy radical

²A^'

C₁

665

CH₃O^-

methoxy anion

¹A₁

C_3v

666

CH₃O⁺

Methoxy cation

³A₁

C_3v

667

CH₃S

thiomethoxy

²A^'

C_3v

668

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

669

NH₂OH

hydroxylamine

¹A^'

C_s

670

NH₂OH⁺

Hydroxylamine cation

671

NH₃O

Ammonia Oxide

¹A₁

C_3v

672

H₂POH

Phosphinous acid

¹A₁^'

CS trans

673

H₂POH

Phosphinous acid

¹A₁^'

CS cis

674

H₃PO

Phosphine oxide

¹A₁

C_3v

675

NH₂SH

Thiohydroxylamine

676

NH₂SH

Thiohydroxylamine

677

NH₃S

sulfidoazane

678

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

679

CH₃OH

Methyl alcohol

¹A^'

C_s

680

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

681

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

682

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

683

CH₃OH⁺

Methyl alcohol cation

²A

C₁

684

CH₃SH

Methanethiol

¹A^'

C_s

685

CH₃SH⁺

Methanethiol cation

²A^"

C_s

686

SiH₃OH

silanol

687

CH₃SeH

Methane selenol

¹A^'

C_s

688

NH₂OH₂⁺

protonated hydroxylamine

689

NH₃OH⁺

N-protonated hydroxylamine

690

H₂OH₂O

water dimer

¹A^'

C_s

691

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

692

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

693

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

694

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

695

LiF

lithium fluoride

¹Σ

C_∞v

696

LiCl

lithium chloride

¹Σ

C_∞v

697

LiCl^-

lithium chloride anion

²Σ

C_∞v

698

LiCl⁺

lithium chloride cation

²Π

C_∞v

699

NaF

sodium fluoride

¹Σ

C_∞v

700

NaF^-

sodium fluoride anion

²Σ

C_∞v

701

NaF⁺

sodium fluoride cation

²Σ

C_∞v

702

NaCl

Sodium Chloride

¹Σ

C_∞v

703

NaCl^-

sodium chloride anion

²Σ

C_∞v

704

NaCl⁺

sodium chloride cation

²Π

C_∞v

705

LiBr

Lithium Bromide

¹Σ

C_∞v

706

LiBr^-

lithium bromide anion

²Σ

C_∞v

707

LiBr⁺

lithium bromide cation

²Π

C_∞v

708

NaBr

Sodium Bromide

¹Σ

C_∞v

709

NaBr^-

sodium bromide anion

²Σ

C_∞v

710

LiF^-

lithium fluoride anion

²Σ

C_∞v

711

LiF⁺

lithium fluoride cation

²Π

C_∞v

712

BeF

Beryllium monofluoride

²Σ

C_∞v

713

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

714

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

715

BeCl

beryllium monochloride

²Σ

C_∞v

716

MgF

Magnesium monofluoride

²Σ

C_∞v

717

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

718

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

719

MgCl

magnesium monochloride

²Σ

C_∞v

720

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

721

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

722

TiCl

Titanium Monochloride

⁴Σ

C_∞v

723

ZnF

Zinc monofluoride

²Σ

C_∞v

724

CaBr

Calcium monobromide

725

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

726

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

727

Boron monofluoride

¹Σ

C_∞v

728

BF^-

Boron monofluoride anion

²Π

C_∞v

729

BF⁺

Boron monofluoride cation

²Σ

C_∞v

730

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

731

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

732

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

733

BCl

boron monochloride

¹Σ

C_∞v

734

BCl^-

boron monochloride anion

²Π

C_∞v

735

BCl⁺

boron monochloride cation

²Σ

C_∞v

736

AlCl

Aluminum monochloride

¹Σ

C_∞v

737

AlCl^-

aluminum monochloride anion

²Π

C_∞v

738

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

739

ScF

Scandium monofluoride

¹Σ

C_∞v

740

BBr

Boron monobromide

¹Σ

C_∞v

741

GaF

Gallium monofluoride

¹Σ

C_∞v

742

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

743

AlBr

Aluminum monobromide

744

GaCl

Gallium monochloride

¹Σ_G

C_∞v

745

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

746

GaBr

Gallium monobromide

747

Fluoromethylidyne

²Π

C_∞v

748

CF^-

carbon monofluoride anion

³Σ

C_∞v

749

CF^-

carbon monofluoride anion

¹Σ

C_∞v

750

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

751

CCl

carbon monochloride

²Π

C_∞v

752

CCl^-

carbon monochloride anion

³Σ

C_∞v

753

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

754

SiF

silicon monofluoride

²Π

C_∞v

755

SiF^-

silicon monofluoride anion

³Σ

C_∞v

756

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

757

SiCl

Clorosilylidyne

²Π

C_∞v

758

SiCl^-

silicon monochloride anion

³Σ

C_∞v

759

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

760

CBr

Carbon monobromide

²Π

C_∞v

761

GeF

Germanium monofluoride

²Π

C_∞v

762

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

763

GeCl

Germanium monochloride

²Π

C_∞v

764

GeCl⁺

Germanium monochloride cation

765

SiBr

Silicon monobromide

²Π

C_∞v

766

SiBr⁺

Silicon monobromide cation

767

nitrogen fluoride

³Σ

C_∞v

768

nitrogen fluoride

¹Σ

C_∞v

769

NF^-

nitrogen monofluorine anion

²Π

C_∞v

770

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

771

NCl

nitrogen monochloride

³Σ

C_∞v

772

NCl

nitrogen monochloride

¹Σ

C_∞v

773

NCl^-

nitrogen monochloride anion

²Π

C_∞v

774

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

775

phosphorus monofluoride

³Σ

C_∞v

776

phosphorus monofluoride

¹Δ

C_∞v

777

PF^-

phosphorus monofluoride anion

²Π

C_∞v

778

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

779

PCl

phosphorus chloride

³Σ

C_∞v

780

PCl

phosphorus chloride

¹Σ

C_∞v

781

PCl^-

phosphorus monochloride anion

²Π

C_∞v

782

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

783

AsF

Arsenic monofluoride

³Σ

C_∞v

784

AsF

Arsenic monofluoride

¹Δ

C_∞v

785

NBr

nitrogen monobromide

³Σ^-

C_∞v

786

AsCl

Arsenic monochloride

³Σ

C_∞v

787

PBr

Phosphorus monobromide

788

Oxygen monofluoride

²Π

C_∞v

789

FO^-

flourine oxide anion

¹Σ

C_∞v

790

FO⁺

fluorine monoxide cation

³Σ

C_∞v

791

ClO

Monochlorine monoxide

²Π

C_∞v

792

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

793

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

794

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

795

Monosulfur monofluoride

²Π

C_∞v

796

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

797

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

798

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

799

SCl

sulfur monochloride

²Π

C_∞v

800

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

801

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

802

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

803

BrO

Bromine monoxide

²Π

C_∞v

804

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

805

BrO⁺

Bromine monoxide cation

806

SeF

Selenium monofluoride

²Π

C_∞v

807

SBr

Sulfur monobromide radical

808

SBr⁺

Sulfur monobromide cation

809

SeCl

Selenium monochloride

²Π

C_∞v

810

SeBr

Selenium monobromide

811

BrCl

Bromine monochloride

¹Σ

C_∞v

812

F₂

Fluorine diatomic

¹Σ_g

D_∞h

813

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

814

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

815

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

816

ClF^-

clorine monofluoride anion

²Σ

C_∞v

817

ClF⁺

clorine monofluoride cation

²Π

C_∞v

818

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

819

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

820

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

821

BrF

Bromine monofluoride

¹Σ

C_∞v

822

BrF^-

bromine fluoride anion

²Σ

C_∞v

823

BrF⁺

bromine fluoride cation

²Π

C_∞v

824

BrCl^-

bromine chloride anion

²Σ

C_∞v

825

BrCl⁺

bromine chloride cation

²Π

C_∞v

826

Br₂

Bromine diatomic

¹Σ_g

D_∞h

827

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

828

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

829

HCF

Fluoromethylene

¹A^'

C_s

830

HCF

Fluoromethylene

³A^"

C_s

831

HCCl

Chloromethylene

¹A^'

C_s

832

HCCl

Chloromethylene

³A^"

C_s

833

HSiF

fluorosilylene

834

HSiCl

Chlorosilylene

835

HSiBr

monobromosilylene

836

CHBr

bromomethylene

¹A^'

C_s

837

CHBr

bromomethylene

³A^"

C_s

838

HOF

Hypofluorous acid

¹A^'

C_s

839

DOCl

Hypochlorous acid-d

¹A^'

C_s

840

HOCl

hypochlorous acid

¹A^'

C_s

841

HOCl⁺

hypochlorous acid cation

842

HOBr

Hypobromous acid

¹A^'

C_s

843

HOBr⁺

Hypobromous acid cation

²A^"

C_s

844

F₂H⁺

Fluorine, protonated

¹A^'

C_s

845

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

846

ClFH⁺

Chlorine fluoride, F-protonated

847

FClH⁺

Chlorine fluoride, Cl-protonated

848

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

849

CH₂Br

bromomethyl radical

²A^'

C_s

850

CH₂Br

bromomethyl radical

851

CH₂F

fluoromethyl radical

²A

C_s

852

CH₂F⁺

fluoromethyl cation

853

CH₂Cl⁺

chloromethyl cation

854

CH₂Cl

chloromethyl radical

²A^'

C_s

855

CH₂Cl

chloromethyl radical

²B₁

C_2v

856

NH₂F

monofluoroamine

¹A^'

C_s

857

NH₂Cl

chloramine

¹A^'

C_s

858

CH₃F⁺

methyl fluoride cation

859

CD₃F

methylfluoride-d3

¹A₁

C_3v

860

CH₃F

Methyl fluoride

¹A₁

C_3v

861

CD₃Cl

methyl chloride d3

¹A₁

C_3v

862

CH₃Cl

Methyl chloride

¹A₁

C_3v

863

CH₃Cl⁺

Methyl chloride cation

864

SiH₃F

monofluorosilane

¹A₁

C_3v

865

SiH₃Cl

chlorosilane

¹A₁

C₁

866

CH₃Br

methyl bromide

¹A₁

C_3v

867

GeH₃F

monofluorogermane

868

GeH₃Cl

monochlorogermane

869

SiH₃Br

bromosilane

¹A₁

C_3v

870

NH₃Cl⁺

protonated monochloroammonia

871

CH₃ClH⁺

methyl chloride, protonated

872

NH₄Cl

Ammonium chloride

873

LiNe⁺

Lithium Neon cation

874

Ne₂

Neon diatomic

¹Σ_g

D_∞h

875

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

876

Ar₂

Argon diatomic

¹S_g

D_∞h

877

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

878

Li₃

Lithium trimer

²B₂

C_2v

879

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

880

C₃

carbon trimer

¹Σ_g

D_∞h

881

C₃

carbon trimer

¹A₁

C_2v

882

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

883

SiC₂

Silicon dicarbide

884

C₃H₃

cyclopropenyl radical

²A^'

C_s

885

C₃H₃

Propargyl radical

²B₁

C_s

886

C₃H₃^-

Propargyl anion

¹A^'

C_s

887

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

888

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

889

C₃H₄

cyclopropene

¹A₁

C_2v

890

CH₂CCH₂

allene

¹A₁

D_2d

891

CH₃CCH

propyne

¹A^'

C_3v

892

C₃H₅

Allyl radical

²A₂

C_2v

893

C₃H₅⁺

Allyl cation

¹A₁

C_2v

894

CH₃CHCH

1-propenyl radical

²A^'

C_s

895

C₃H₆

Cyclopropane

¹A₁^'

D_3h

896

CH₂CHCH₃

Propene

¹A^'

C_s

897

C₃H₇

n-Propyl radical

²A^"

C₁

898

C₃H₇⁺

cyclopropane, protonated

899

CH₃CHCH₃

Isopropyl radical

²A

C₂

900

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

901

C₃H₈

Propane

¹A₁

C_2v

902

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

903

Si₃H₈

trisilane

904

LiCN

lithium cyanide

¹Σ

C*V LiCN

905

LiCN

lithium cyanide

¹A^'

C_s

906

LiCN

lithium cyanide

¹Σ

C*V LiNC

907

NaCN

Sodium Cyanide

¹Σ

C_∞v

908

NaCN

Sodium Cyanide

¹A

C_s

909

NaCN

Sodium Cyanide

¹Σ

C_∞v

910

ZnCN

Zinc monocyanide

²Σ

C_∞v

911

ZnNC

Zinc isocyanide

²Σ

C_∞v

912

AlCN

Aluminum monocyanide

913

AlNC

Aluminum isocyanide

914

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

915

CNN

Diazocarbene

916

NCN

Cyanoimidogen

³Σ_g

D_∞h

917

NCN

Cyanoimidogen

¹Σ_g

D_∞h

918

N₃

azide radical

²Π_g

D_∞h

919

N₃⁺

azide cation

³Σ_g

D_∞h

920

N₃⁺

azide cation

³Σ

C_∞v

921

HCCN

cyanomethylene

³A^"

C_s

922

HCCN

cyanomethylene

³Σ

C_∞v

923

HCCN

cyanomethylene

924

HN₃

hydrogen azide

¹A^'

C_s

925

HN₃⁺

Hydrazoic acid cation

926

HNCNH

diiminomethane

¹A

C₂

927

CH₂N₂

diazirine

¹A₁

C_2v

928

CH₂NN

diazomethane

¹A₁

C_2v

929

NH₂CN

cyanamide

¹A^'

C_s

930

NH₂CN

cyanamide

¹A₁

C_2v

931

HNNNH⁺

1,2-Triazadienium

932

NH₂NN⁺

hydrazoic acid, protonated

933

CH₃CN

Acetonitrile

¹A₁

C_3v

934

CH₃CN^-

acetonitrile anion

²E

C_3v

935

CH₃CN^-

acetonitrile anion

²A^'

C_s

936

CH₃CN⁺

Acetonitrile cation

²E

C_3v

937

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

938

CH₃NC

methyl isocyanide

¹A₁

C_3v

939

CHNCH₂

2H-Azirine

940

CHNHCH

1H-Azirine

941

H₂CCNH

Ethenimine

942

H₂CNCH

methyleneaminomethylene

943

HCCNH₂

Ethynamine

944

HCNCH₂⁺

2H-Azirine cation

945

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

946

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

947

NH₂CNH⁺

cyanamide, cn protonated

948

NH₃CN⁺

cyanamide, amine protonated

949

CH₂CHNH

vinylazine

²A^"

CS cis

950

CH₂CHNH

vinylazine

²A^"

CS trans

951

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

952

NHCHNH₂

aminomethanimine

¹A

C₁

953

C₂H₅N

Aziridine

¹A^'

C₁

954

CH₂CHNH₂

aminoethene

¹A

C₁

955

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

956

CH₃CHNH

ethanimine

¹A^'

CS NH up

957

CH₃CHNH

ethanimine

¹A^'

CS NH down

958

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

959

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

960

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

961

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

962

CH₃CH₂NH₂

Ethylamine

963

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

964

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

965

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

966

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

967

Li₂O

dilithium oxide

¹Σ_g

D_∞h

968

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

969

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

970

Li₂S

dilithium sulfide

¹A₁

C_2v

971

Na₂O

disodium monoxide

¹Σ_g

Linear

972

Na₂O

disodium monoxide

¹A₁

C_2v

973

Na₂S

Sodium sulfide

974

Na₂S

Sodium sulfide

975

LiO₂

Lithium dioxide

976

NaO₂

Sodium superoxide

977

CCO

Dicarbon monoxide

³Σ

C_∞v

978

CCO

Dicarbon monoxide

¹Π

C_∞v

979

CNO^-

fulminate

¹Σ

C_∞v

980

NCO

isocyanato radical

²Π

C_∞v

981

NCO^-

cyanate

¹Σ

C_∞v

982

SCN

thiocyanato radical

²Π

C_∞v

983

BO₂

Boron dioxide

²A^'

D_∞h

984

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

985

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

986

N₂O

Nitrous oxide

¹Σ

C_∞v

987

N₂O^-

Nitrous oxide anion

²A^'

C_s

988

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

989

NNS

Nitrogen sulfide

¹Σ

C_∞v

990

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

991

CO₂

Carbon dioxide

¹Σ_g

D_∞h

992

CO₂^-

Carbon dioxide anion

²A₁

C_2v

993

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

994

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

995

OCS

Carbonyl sulfide

¹Σ

C_∞v

996

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

997

SiO₂

silicon dioxide

¹Σ_g

D_∞h

998

CS₂

Carbon disulfide

¹Σ_g

D_∞h

999

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1000

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1001

TiO₂

Titanium dioxide

¹A₁

C_2v

1002

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1003

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1004

OCSe

Carbonyl selenide

¹Σ

C_∞v

1005

SCSe

Carbon sulfide selenide

1006

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1007

CSe₂

Carbon diselenide

¹A₁

D_∞h

1008

NO₂

Nitrogen dioxide

²A₁

C_2v

1009

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1010

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1011

NSO

sulfinyl amidogen

1012

PO₂

Phosphorus dioxide

²A₁

C_2v

1013

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1014

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1015

SNO

Nitrogen oxide sulfide

1016

AsO₂

Aresenic dioxide

²A₁

C_2v

1017

O₃

Ozone

¹A₁

C_s

1018

O₃^-

Ozone anion

²B₁

C_2v

1019

O₃⁺

Ozone cation

²A₁

C_2v

1020

SO₂

Sulfur dioxide

¹A₁

C_2v

1021

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1022

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1023

SSO

Disulfur monoxide

¹A^'

C_s

1024

S₃

Sulfur trimer

¹A₁

C_2v

1025

S₃

Sulfur trimer

1026

S₃^-

Sulfur trimer anion

²B₁

C_2v

1027

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1028

SeO₂

Selenium dioxide

¹A₁

C_2v

1029

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1030

HCCO

ketenyl radical

²Π

C_∞v

1031

HCCO

ketenyl radical

²A^"

C_s

1032

HCNO

fulminic acid

¹Σ

C_∞v

1033

HCNO

fulminic acid

¹A^'

C_s

1034

HNCO

Isocyanic acid

¹A^'

C_s

1035

HOCN

cyanic acid

¹A^'

C_s

1036

HNCS

Isothiocyanic acid

1037

HSCN

thiocyanic acid

¹A^'

C_s

1038

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1039

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1040

HCOO

formate neutral radical

²A^'

C_s

1041

HOCO

Hydrocarboxyl radical

¹A^'

cis

1042

HOCO

Hydrocarboxyl radical

¹A^'

trans

1043

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1044

HNO₂

Nitrous acid

¹A^'

C_s

1045

HNO₂⁺

nitrous acid cation

²A^'

C_s

1046

O₃H⁺

protonated ozone

¹A^'

C_s

1047

O₃H⁺

protonated ozone

1048

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1049

C₂H₂O

Oxirene

¹A₁

C_2v

1050

CH₂CO

Ketene

¹A₁

C_2v

1051

CH₂CO⁺

Ketene cation

²B₁

C_2v

1052

HCCOH

ethynol

¹A^'

C_s

1053

CH₂CS

Thioketene

1054

Be(OH)₂

Beryllium hydroxide

1055

Be(OH)₂

Beryllium hydroxide

1056

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1057

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1058

NH₂NO

Nitrosamide

¹A

C₁

1059

CH₂O₂

Dioxirane

¹A₁

C_2v

1060

H₂COO

Dioxymethyl radical

²A^'

C_s

1061

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1062

HCOOH

Formic acid

¹A^'

C_s

1063

HCOOH

Formic acid

1064

H₂O₃

Hydrogen trioxide

¹A

C₂

1065

HSSSH

trisulfane

¹A

C₂

1066

HSSSH

trisulfane

¹A^'

C_s

1067

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1068

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1069

BH₃CO

Borane carbonyl

¹A₁

C_3v

1070

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1071

CH₂CHO

Vinyloxy radical

²A^"

C_s

1072

CH₂COH⁺

ketene, protonated

1073

CH₃CO

Acetyl radical

²A^'

C_s

1074

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1075

CH₂NOH

formaldoxime

¹A^'

C_s

1076

CH₃NO

nitrosomethane

¹A^'

C_s

1077

CHONH₂

formamide

¹A^'

Planar

1078

CHONH₂

formamide

¹A

Non-Planar

1079

CNOH₃

1,2-oxaziridine

¹A

C₁

1080

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1081

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1082

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1083

CHSNH₂

thioformamide

1084

NHCHSH

Methanimidothioic acid

1085

CH₂OOH

CH2OOH radical

²A

C₁

1086

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1087

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1088

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1089

C₂H₄O⁺

ethylene oxide cation

1090

CH₂CHOH

ethenol

¹A^'

C_s

1091

CH₃CHO

Acetaldehyde

¹A^'

C_s

1092

CH₃CHO⁺

acetaldehyde cation

1093

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1094

C₂H₄S

Thiirane

¹A₁

C_2v

1095

CH₂CHSH

Ethenethiol

1096

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1097

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1098

NH₂CHOH⁺

Formamide, O-protonated

1099

CH₂(OH)₂

methanediol

¹A

C₂

1100

CH₃OOH

Methyl peroxide

¹A

C₁

1101

CH₃SSH

Hydrogen methyl disulfide

1102

HSCH₂SH

Methanedithiol

1103

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1104

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1105

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1106

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1107

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1108

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1109

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1110

CH₃OCH₂

methoxymethyl radical

²A

C₁

1111

NH₂CH₂OH

aminomethanol

1112

CH₃CH₂OH

Ethanol

¹A^'

C_s

1113

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1114

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1115

CH₃CH₂SH

ethanethiol

¹A

C₁

1116

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1117

CH₃SCH₃⁺

dimethyl sulfide cation

1118

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1119

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1120

H₂OCH₃OH

water methanol dimer

¹A

C₁

1121

CuF₂

Copper difluoride

²Π_g

D_∞h

1122

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1123

FCN

Cyanogen fluoride

¹Σ

C_∞v

1124

ClCN

chlorocyanogen

¹Σ

C_∞v

1125

BrCN

Cyanogen bromide

¹Σ

C_∞v

1126

FBO

Boron monofluoride monoxide

1127

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1128

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1129

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1130

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1131

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1132

BeBr₂

Beryllium bromide

1133

CaBr₂

Calcium dibromide

1134

FCO

Carbonyl fluoride

²A^'

C_s

1135

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1136

ClCO

carbonyl monochloride

²A^'

C_s

1137

BF₂

Boron difluoride radical

²A₁

C_2v

1138

FNO

Nitrosyl fluoride

¹A^'

C_s

1139

ClNO

Nitrosyl chloride

¹A^'

C_s

1140

FNS

Thionitrosyl fluoride

¹A^'

C_s

1141

FSN

Thiazyl fluoride

¹A^'

C_s

1142

OPCl

Phosphorus oxychloride

1143

BrNO

Nitrosyl bromide

¹A^'

C_s

1144

CF₂

Difluoromethylene

¹A₁

D_∞h

1145

CF₂

Difluoromethylene

³B₁

C_2v

1146

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1147

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1148

CFCl

chlorofluoromethylene

¹A^'

C_s

1149

SiF₂

Silicon difluoride

¹A₁

C_2v

1150

SiF₂

Silicon difluoride

³B₁

C_2v

1151

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1152

CCl₂

dichloromethylene

¹A₁

C_2v

1153

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1154

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1155

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1156

GeF₂

Germanium difluoride

¹A₁

C_2v

1157

GeCl₂

Germanium dichloride

¹A₁

C_2v

1158

CBr₂

dibromomethylene

¹A₁

C_2v

1159

CBr₂

dibromomethylene

³B₁

C_2v

1160

FOO

Dioxygen monofluoride radical

²A^"

C_s

1161

FOO⁺

Fluorine dioxide cation

1162

ClOO

chloroperoxy radical

²A^"

C_s

1163

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1164

OClO

Chlorine dioxide

²B₁

D_∞h

1165

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1166

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1167

ClSO

Sulfur chloride oxide

²A^"

C_s

1168

ClS₂

Sulfur chloride

²A^"

C_s

1169

BrOO

Bromine dioxide

1170

OBrO

Bromine dioxide radical

²B₁

C_2v

1171

NF₂

Difluoroamino radical

²B₁

C_2v

1172

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1173

PF₂

Phosphorus difluoride

1174

PF₂⁺

Phosphorus difluoride cation

1175

FClO

chlorosyl fluoride

¹A^'

C_s

1176

F₂O

Difluorine monoxide

¹A₁

C_2v

1177

ClOF

Chlorine hypofluorite

¹A^'

C_s

1178

SF₂

sulfur difluoride

¹A₁

C_2v

1179

SF₂^-

sulfur difluoride anion

²A^'

C_s

1180

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1181

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1182

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1183

SCl₂

Sulfur dichloride

¹A₁

C_2v

1184

SeF₂

Selenium difluoride

1185

BrOCl

Bromine hypochlorite

¹A^'

C_s

1186

SeCl₂

Selenium Dichloride

1187

SBr₂

Sulfur dibromide

1188

SeBr₂

Selenium dibromide

1189

BrOBr

Bromine oxide

¹A₁

C_2v

1190

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1191

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1192

Br₃^-

tribromide anion

1193

SFCl

Sulfur chloride fluoride

1194

HCCF

Fluoroacetylene

¹Σ

C_∞v

1195

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1196

HCCCl

Chloroacetylene

¹Σ

C_∞v

1197

HCCBr

bromoacetylene

¹Σ

C_∞v

1198

HFCO

formyl fluoride

¹A^'

C_s

1199

HFCO⁺

formyl fluoride cation

²A^'

C_s

1200

COHCl

Formyl chloride

¹A^'

C_s

1201

COHBr

Formyl bromide

¹A^'

C_s

1202

BHF₂

Difluoroborane

¹A₁

C_2v

1203

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1204

CHCl₂

dichloromethyl radical

²B₁

C_2v

1205

CHCl₂

dichloromethyl radical

²A^'

C_s

1206

CHF₂

difluoromethyl radical

²A

C_s

1207

CHF₂⁺

difluoromethyl cation

1208

CHFCl

Chlorofluoromethyl radical

1209

CHFCl⁺

Chlorofluoromethyl cation

1210

CHCl₂⁺

dichloromethyl cation

1211

CHBr₂

dibromomethyl radical

1212

HOClO

Chlorous acid

¹A

C₁

1213

NHF₂

difluoramine

1214

NHCl₂

dichloroamine

1215

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1216

CH₂FCl

fluorochloromethane

¹A^'

C_s

1217

SiH₂F₂

difluorosilane

1218

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1219

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1220

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1221

CH₂Br₂

dibromomethane

¹A₁

C_2v

1222

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1223

CH₃MgBr

Methyl Magnesium Bromide

1224

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1225

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1226

C₂H₃Br

vinyl bromide

¹A^'

C_s

1227

CH₂FOH

fluoromethanol

1228

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1229

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1230

CHClCH₃

1-chloroethyl radical

²A

C₁

1231

C₂H₅F

fluoroethane

¹A^'

C_s

1232

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1233

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1234

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1235

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1236

C₄

Carbon tetramer

³Σ_g

D_∞h

1237

C₄

Carbon tetramer

1238

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1239

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1240

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1241

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1242

C₄H₄

cyclobutadiene

¹A_g

D_2h

1243

C₄H₄

Tetrahedrane

1244

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1245

C₄H₆

1-Methylcyclopropene

¹A

C₁

1246

C₄H₆

Cyclobutene

¹A₁

C_2v

1247

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1248

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1249

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1250

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1251

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1252

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1253

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1254

C₄H₈

methylcyclopropane

¹A^'

C_s

1255

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1256

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1257

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1258

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1259

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1260

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1261

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1262

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1263

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1264

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1265

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1266

Li₃N

trilithium nitride

¹A^'

D_3h

1267

Li₃N

trilithium nitride

¹A₁

C_3v

1268

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1269

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1270

P₄

Phosphorus tetramer

¹A₁

T_d

1271

As₄

Arsenic tetramer

¹A₁

T_d

1272

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1273

H₂CNCN

cyanamide, methylene

1274

HNCCNH

Ethenediimine

1275

C₃H₃N

acrylonitrile

¹A^'

C_s

1276

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1277

CH₃N₃

methyl azide

¹A^'

C_s

1278

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1279

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1280

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1281

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1282

CH₅N₃

Guanidine

¹A

C₁

1283

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1284

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1285

H₂NCHCHNH₂

diaminoethylene

1286

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1287

CH₆N₃⁺

guanidinium

¹A₁

D₃

1288

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1289

CH₇N₃

triaminomethane

1290

C₄H₈

cyclobutane

¹A₁

D_2d

1291

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1292

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1293

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1294

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1295

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1296

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1297

N(SiH₃)₃

trisilylamine

1298

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1299

(CH₃)₃NH⁺

protonated trimethyl amine

1300

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1301

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1302

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1303

ONNO

NO dimer

¹A_g

trans C2H

1304

ONNO

NO dimer

¹A₁

cis C2V

1305

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1306

CS₃^--

Carbonotrithioate

1307

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1308

NO₃^-

nitrate anion

¹A₁^'

D_3h

1309

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1310

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1311

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1312

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1313

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1314

SO₃^--

Sulfate dianion

1315

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1316

SeO₃

selenium trioxide

¹A₁^'

D_3h

1317

S₄

Sulfur tetramer

1318

S₄

Sulfur tetramer

1319

S₄

Sulfur tetramer

1320

HCO₃^-

bicarbonate anion

1321

HNO₃

Nitric acid

¹A^'

C_s

1322

HSO₃

Hydroxysulfonyl radical

²A

C₁

1323

NH₂NO₂

nitramide

¹A^'

C_s

1324

C₃H₂O

Propadienal

1325

C₃H₂O

Propadienal

1326

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1327

H₂CO₃

Carbonic acid

¹A₁

C_2v

1328

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1329

H₂SO₃

Sulfurous acid

¹A^'

C_s

1330

C₂H₃NO

Nitrosoethylene

1331

CH₃NCO

methylisocyante

1332

HOCH₂CN

cyanomethanol

1333

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1334

CH₃ONO

Methyl nitrite

¹A^'

C₁

1335

NH₂COOH

Carbamic acid

¹A^'

C_s

1336

NH₂COOH

Carbamic acid

¹A

C₁

1337

H₃BO₃

Boric acid

¹A^'

C_3h

1338

H₃AlO₃

Aluminum hydroxide

1339

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1340

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1341

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1342

C₃H₄O

Methylketene

¹A^'

C_s

1343

CH₂CHCHO

Acrolein

¹A^'

C_s

1344

CH₂CHCHO

Acrolein

1345

NH₂CONH₂

Urea

¹A

C₂

1346

NH₂CONH₂

Urea

¹A^'

C_s

1347

NH₂CONH₂

Urea

¹A₁

C_2v

1348

NH₂CSNH₂

Thiourea

¹A

C₂

1349

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1350

CH₃COOH

Acetic acid

¹A^'

C_s

1351

CH₃OCHO

methyl formate

¹A^'

C_s

1352

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1353

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1354

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1355

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1356

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1357

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1358

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1359

CH₂C(OH)NH₂

1-amino vinyl alchohol

1360

CH₃C(OH)=NH

Ethaninidic acid

1361

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1362

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1363

CH₃CONH₂

Acetamide

¹A^'

C₁

1364

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1365

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1366

CH₃CSNH₂

Ethanethioamide

1367

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1368

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1369

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1370

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1371

C₃H₅OH

Cyclopropanol

¹A

C₁

1372

C₃H₆O

2-Propen-1-ol

¹A

C₁

1373

C₃H₆O

Acetone enol

¹A^'

C_s

1374

C₃H₆O

Oxetane

¹A₁

C_2v

1375

C₃H₆O

Oxetane

¹A^'

C_s

1376

C₃H₆O

Propylene oxide

¹A

C₁

1377

CH₃CH₂CHO

Propanal

¹A^'

C_s

1378

CH₃COCH₃

Acetone

¹A₁

C_2v

1379

CH₃COCH₃^-

acetone anion

²A^'

C_s

1380

C₃H₆S

Thietane

¹A^'

C_s

1381

C₃H₆S

Thiirane, methyl-

¹A

C₁

1382

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1383

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1384

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1385

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1386

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1387

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1388

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1389

C₃H₇OH

1-Propanol

¹A^'

C_s

1390

C₃H₇OH

1-Propanol

1391

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1392

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1393

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1394

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1395

Li₂F₂

Lithium fluoride dimer

1396

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1397

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1398

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1399

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1400

FNO₂

Nitryl fluoride

¹A₁

C_2v

1401

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1402

ClNO₂

Nitryl chloride

¹A₁

C_2v

1403

ClONO

chlorine nitrite

¹A^'

CS cis

1404

BrONO

Bromine nitrite

¹A^'

CS trans

1405

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1406

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1407

CF₂O

Carbonic difluoride

¹A₁

C_2v

1408

CF₂O⁺

Carbonic difluoride cation

1409

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1410

CCl₂O

Phosgene

¹A₁

C_2v

1411

Cl₂CS

Thiophosgene

¹A₁

C_2v

1412

COBr₂

Carbonic dibromide

¹A₁

C_2v

1413

BF₃

Borane, trifluoro-

¹A^'

D_3h

1414

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1415

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1416

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1417

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1418

BF₃⁺

boron trifluoride cation

1419

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1420

BClF₂

Chlorodifluoroborane

1421

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1422

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1423

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1424

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1425

BCl₃⁺

Boron Trichloride cation

1426

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1427

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1428

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1429

BBr₃

Boron tribromide

¹A₁^'

D_3h

1430

CF₃

Trifluoromethyl radical

²A₁

C_3v

1431

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1432

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1433

CF₂Cl

difluorochloromethyl radical

1434

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1435

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1436

CFCl₂

dichlorofluoromethyl radical

1437

CCl₃

Trichloromethyl radical

²A₁

C₃

1438

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1439

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1440

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1441

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1442

CBr₃

tribromomethyl radical

1443

FOOF

Perfluoroperoxide

¹A

C₂

1444

ClO₂F

Chloryl fluoride

¹A^'

C_s

1445

F₂SO

Thionyl Fluoride

¹A^'

C_s

1446

ClOOCl

Dichlorine dioxide

¹A

C₂

1447

FSSF

Difluorodisulfane

¹A

C₂

1448

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1449

SOCl₂

thionyl chloride

¹A^'

C_s

1450

SSCl₂

Thiothionyl chloride

1451

SeOCl₂

selenium oxychloride

¹A^'

C_s

1452

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1453

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1454

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1455

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1456

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1457

NCl₃

nitrogen trichloride

¹A₁

C_3v

1458

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1459

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1460

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1461

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1462

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1463

ClSSCl

Disulfur dichloride

¹A

C₂

1464

SF₃

Sulfur trifluoride

²A^'

C_s

1465

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1466

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1467

BrF₃

Bromine trifluoride

¹A₁

C_2v

1468

HClO₃

Chloric Acid

¹A^'

C_s

1469

HClO₃

Chloric Acid

¹A

C₁

1470

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1471

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1472

SiHF₃

trifluorosilane

1473

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1474

CDCl₃

trichloromethane-d

¹A₁

C_3v

1475

CHCl₃

Chloroform

¹A₁

C_3v

1476

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1477

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1478

CHFClBr

fluorochlorobromomethane

¹A

C₁

1479

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1480

CHBr₂F

dibromofluoromethane

1481

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1482

CHBr₃

bromoform

¹A₁

C_3v

1483

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1484

AsF₃H⁺

Arsenic trifluoride, protonated

1485

C₂H₂F₂

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

¹A_g

C_2h

1486

C₂H₂F₂

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

¹A₁

C_2v

1487

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1488

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1489

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1490

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1491

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1492

CHClCHCl

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

¹A_g

C_2h

1493

CHClCHCl

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

¹A₁

C_2v

1494

CHBrCHBr

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

1495

CHBrCHBr

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

1496

CH₃COF

Acetyl fluoride

¹A^'

NULL

1497

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1498

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1499

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1500

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1501

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1502

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1503

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1504

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1505

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1506

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1507

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1508

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1509

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1510

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1511

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1512

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1513

CH₂CHCH₂F

Allyl Fluoride

1514

CH₂CHCH₂F

Allyl Fluoride

1515

CH₃CHCHF

trans-1-Fluoro-1-propene

1516

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1517

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1518

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1519

CH₂FCH₂OH

2-fluoroethanol

1520

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1521

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1522

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1523

CH₂FCH₂CH₃

1-Fluoropropane

1524

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1525

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1526

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1527

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1528

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1529

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1530

B₅H₉

pentaborane9

1531

C₅H₄

pentatetraene

1532

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1533

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1534

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1535

C₅H₆

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

¹A^'

C_s

1536

C₅H₆

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

¹A^'

C_s

1537

C₅H₆

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

¹A^'

C_s

1538

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1539

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1540

C₅H₆

Propellane

¹A₁

D_3h

1541

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1542

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1543

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1544

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1545

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1546

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1547

C₅H₈

1,4-Pentadiene

¹A

C₂

1548

C₅H₈

1-pentyne

¹A^'

C_s

1549

C₅H₈

2,3-Pentadiene

¹A

C₁

1550

C₅H₈

Bicyclo[1.1.1]pentane

1551

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1552

C₅H₈

Cyclopentene

¹A^'

C_s

1553

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1554

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1555

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1556

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1557

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1558

C₅H₁₀

Cyclopentane

¹A

C₁

1559

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1560

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1561

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1562

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1563

C₅H₁₂

Pentane

¹A₁

C_2v

1564

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1565

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1566

C₃H₂N₂

Malononitrile

¹A₁

C_s

1567

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1568

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1569

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1570

C₄H₄N

pyrrolide radical

²A₂

C_2v

1571

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1572

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1573

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1574

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1575

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1576

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1577

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1578

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1579

C₄H₅N

Pyrrole

¹A₁

C_2v

1580

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1581

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1582

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1583

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1584

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1585

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1586

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1587

C₅H₈

Spiropentane

¹A₁

D_2d

1588

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1589

C₄H₉N

Pyrrolidine

¹A^'

C_s

1590

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1591

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1592

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1593

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1594

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1595

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1596

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1597

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1598

B₂O₃

diboron trioxide

1599

B₂O₃

diboron trioxide

1600

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1601

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1602

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1603

HOONO₂

peroxy nitric acid

¹A

C₁

1604

HSO₄^-

bisulfate anion

¹A^'

C_s

1605

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1606

CHOCOOH

oxo acetic acid

¹A^'

C_s

1607

CHOOCHO

diformyl ether

1608

H₂SO₄

Sulfuric acid

¹A

C₁

1609

H₂SeO₄

Selenic acid

¹A

C₂

1610

C₃H₃NO

Isoxazole

¹A^'

C_s

1611

C₃H₃NO

Oxazole

¹A^'

C_s

1612

C₃H₃NS

Thiazole

1613

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1614

H₃PO₄

Phosphoric Acid

¹A

C₃

1615

C₄H₄O

Furan

¹A₁

C₂

1616

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1617

C₄H₄S

Thiophene

¹A₁

C_2v

1618

C₄H₄Se

selenophene

1619

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1620

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1621

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1622

HOCHCCHOH

allenediol

¹A

C₂

1623

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1624

C₂H₄O₃

trioxolane124

¹A

C₂

1625

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1626

CH₂CHCONH₂

Acrylamide

¹A

C_s

1627

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1628

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1629

H₂NCH₂COOH

Glycine

¹A^'

C_s

1630

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1631

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1632

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1633

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1634

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1635

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1636

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1637

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1638

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1639

CH₂CHSCHCH₂

Divinyl sulfide

1640

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1641

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1642

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1643

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1644

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1645

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1646

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1647

C₃H₇NO

dimethylformamide

¹A^'

C_s

1648

C₃H₇NO

Propanamide

¹A^'

C₁

1649

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1650

C₄H₈O

Cyclobutanol

¹A^'

C₁

1651

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1652

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1653

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1654

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1655

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1656

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1657

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1658

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1659

C₃H₈O₂

Propylene glycol

¹A

C₁

1660

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1661

C₄H₁₀O

1-Butanol

¹A^'

C_s

1662

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1663

C₄H₁₀O

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

¹A

C₁

1664

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1665

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1666

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1667

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1668

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1669

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1670

C₄H₉SH

1-Butanethiol

1671

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1672

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1673

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1674

FNO₃

Fluorine nitrate

¹A^'

C_s

1675

ClONO₂

Chlorine nitrate

¹A^'

C_s

1676

BrONO₂

Bromine nitrate

¹A^'

C_s

1677

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1678

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1679

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1680

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1681

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1682

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1683

CF₄

Carbon tetrafluoride

¹A₁

T_d

1684

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1685

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1686

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1687

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1688

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1689

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1690

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1691

CCl₄

Carbon tetrachloride

¹A₁

T_d

1692

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1693

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1694

CBrCl₂F

bromodichlorofluoromethane

1695

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1696

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1697

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1698

CBr₂ClF

dibromochlorofluoromethane

1699

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1700

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1701

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1702

CBr₄

Carbon tetrabromide

¹A₁

T_d

1703

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1704

GeBr₄

Germanium tetrabromide

1705

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1706

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1707

SeF₄

Selenium tetrafluoride

1708

SCl₄

Sulfur tetrachloride

1709

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1710

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1711

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1712

HClO₄

perchloric acid

¹A

C_s

1713

HSO₃F

Fluorosulfonic acid

¹A

C₁

1714

CF₃OH

trifluoromethanol

¹A^'

C_s

1715

CH₂ClCCCl

1,3-dichloropropyne

1716

CHCl₂CCH

3,3-dichloropropyne

1717

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1718

CHCl₂CHO

dichloroacetaldehyde

1719

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1720

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1721

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1722

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1723

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1724

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1725

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1726

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1727

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1728

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1729

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1730

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1731

CH₂FCH₂CH₂F

1,3-difluoropropane

1732

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1733

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1734

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1735

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1736

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1737

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1738

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1739

CH₃CClCHCH₃

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

¹A^'

C_s

1740

CH₃CClCHCH₃

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

¹A^'

C_s

1741

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1742

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1743

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1744

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1745

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1746

C₂H₂N₂O

Furazan

1747

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1748

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1749

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1750

C₆H₄

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

¹A_g

C_s

1751

C₆H₄

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

¹A₁

C_2v

1752

C₆H₄

Benzyne

¹A₁

C_2v

1753

C₆H₅

phenyl

²A₁

C_2v

1754

C₆H₅^-

phenyl anion

¹A₁

C_2v

1755

C₆H₆

Prismane

1756

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1757

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1758

C₆H₆

Benzene

¹A_1g

D_6h

1759

C₆H₆

Benzvalene

¹A₁

C_2v

1760

C₆H₆

Dewar Benzene

1761

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1762

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1763

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1764

C₆H₈

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

¹A_g

C_s

1765

C₆H₈

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

¹A^'

C_2h

1766

C₆H₈

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

¹A₁

C_2v

1767

C₆H₈

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

¹A₁

C_2v

1768

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1769

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1770

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1771

C₆H₈

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

¹A_g

D_2h

1772

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1773

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1774

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1775

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1776

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1777

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1778

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1779

C₆H₁₀

1-Hexyne

¹A^'

C_s

1780

C₆H₁₀

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

¹A_g

C_2h

1781

C₆H₁₀

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

¹A^'

C_s

1782

C₆H₁₀

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

¹A^'

C_s

1783

C₆H₁₀

2-Hexyne

¹A^'

C₁

1784

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1785

C₆H₁₀

cyclohexene

¹A

C₂

1786

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1787

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1788

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1789

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1790

C₆H₁₂

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

¹A^'

C_s

1791

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1792

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1793

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1794

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1795

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1796

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1797

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1798

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1799

C₆H₁₂

Cyclohexane

¹A

twist boat

1800

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1801

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1802

C₆H₁₂

hex-1-ene

¹A^'

C_s

1803

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1804

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1805

C₆H₁₄

Hexane

¹A_g

C_2h

1806

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1807

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1808

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1809

N₃P₃

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

1810

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1811

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1812

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1813

CH₃N₅

5-Aminotetrazole

¹A

C₁

1814

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1815

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1816

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1817

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1818

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1819

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1820

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1821

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1822

C₅H₅N

Pyridine

¹A₁

C_2v

1823

B₃N₃H₆

borazine

¹A₁^'

D_3h

1824

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1825

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1826

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1827

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1828

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1829

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1830

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1831

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1832

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1833

C₅H₉N

Pentanenitrile

¹A^'

C_s

1834

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1835

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1836

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1837

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1838

C₅H₁₁N

Piperidine

¹A^'

NH axial

1839

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1840

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1841

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1842

C₂O₄^--

oxalate anion

¹A₁

D_2d

1843

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1844

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1845

C₃H₂O₃

vinylene carbonate

1846

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1847

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1848

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1849

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1850

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1851

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1852

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1853

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1854

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1855

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1856

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1857

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1858

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1859

C₄H₅NS

4-Methylthiazole

¹A

C₁

1860

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1861

C₅H₆O

2H-Pyran

1862

C₅H₆O

2-methylfuran

¹A^'

C_s

1863

C₅H₆O

3-Methylfuran

¹A^'

C_s

1864

C₅H₆O

Pentadienal

1865

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1866

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1867

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1868

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1869

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1870

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1871

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1872

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1873

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1874

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1875

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1876

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1877

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1878

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1879

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1880

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1881

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1882

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1883

C₄H₇NO

Methacrylamide

¹A

C₁

1884

C₄H₇NO

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

¹A^'

C₁

1885

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1886

C₃H₇ONO

Propyl nitrite

¹A

C₁

1887

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1888

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1889

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1890

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1891

NH₂COOC₂H₅

Urethane

¹A

C₁

1892

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1893

C₅H₈O

Cyclopentanone

¹A

C₂

1894

C₅H₈O

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

¹A

C₁

1895

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1896

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1897

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1898

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1899

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1900

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1901

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1902

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1903

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1904

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1905

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1906

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1907

C₄H₉NO

Butanamide

¹A

C₁

1908

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1909

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1910

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1911

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1912

C₅H₁₀O

2-Pentanone

¹A

C₁

1913

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1914

C₅H₁₀O

Cyclopentanol

¹A

C₁

1915

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1916

C₅H₁₀O

Pentanal

¹A^'

C₁

1917

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1918

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1919

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1920

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1921

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1922

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1923

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1924

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1925

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1926

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1927

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1928

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1929

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1930

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1931

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1932

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1933

C₅H₁₂O

2-Pentanol

¹A

C₁

1934

C₅H₁₂O

3-Pentanol

¹A

C₁

1935

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1936

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1937

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1938

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1939

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1940

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1941

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1942

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1943

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1944

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1945

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1946

C₅H₁₂S

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

¹A^'

C₁

1947

C₄F₂

difluorobutadiyne

1948

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1949

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1950

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1951

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1952

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1953

C₂ClF₃

Ethene, chlorotrifluoro-

1954

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1955

CFClCClF

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

¹A_G

C_2h

1956

CFClCFCl

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

¹A₁

C_2v

1957

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1958

C₂Br₄

tetrabromoethene

1959

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1960

SiF₅^-

silicon pentafluoride anion

1961

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1962

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1963

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1964

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1965

SF₅

Sulfur pentafluoride

²A₁

C_4v

1966

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1967

BrF₅

bromine pentafluoride

¹A₁

C_4v

1968

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1969

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1970

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1971

CHFClCHClF

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

¹A_G

C_i

1972

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1973

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1974

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1975

CHFClCHFCl

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

¹A

C₂

1976

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1977

CHCl₂CHCl₂

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

1978

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1979

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1980

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1981

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1982

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1983

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1984

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1985

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1986

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1987

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1988

C₄H₈Cl₂

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

¹A_g

C_i

1989

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1990

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1991

C₄H₈O₂

Butanoic acid

¹A

C₁

1992

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1993

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1994

C₆H₅CH₃

toluene

¹A^'

C_s

1995

C₇H₈

Norbornadiene

¹A₁

C_2v

1996

C₇H₁₂

Norbornane

¹A₁

C_2v

1997

C₇H₁₄

cycloheptane

¹A

C₂

1998

C₇H₁₆

2-methylhexane

¹A

C₁

1999

C₇H₁₆

3-methylhexane

¹A

C₁

2000

C₇H₁₆

heptane

¹A₁

C_2v

2001

CH(CN)₃

tricyanomethane

2002

HN=C=C(CN)₂

Dicyanoketenimine

2003

C₆H₅NH₂

aniline

¹A^'

C_s

2004

C₆H₁₅N

triethylamine

¹A

C₃

2005

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2006

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2007

C₅H₄O₂

furfural

¹A^'

OCCO cis

2008

C₅H₄O₂

furfural

¹A^'

OCCO trans

2009

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2010

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2011

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2012

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2013

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2014

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2015

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2016

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2017

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2018

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2019

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2020

C₆H₅OH

phenol

¹A^'

C_s

2021

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2022

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2023

C₅H₈O₂

Acetylacetone

¹A

C₂

2024

C₇H₁₀

Norbornene

2025

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2026

C₆H₁₂O

Oxepane

2027

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2028

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2029

F₂CCCF₂

tetrafluoroallene

2030

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2031

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2032

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2033

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2034

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2035

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2036

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2037

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2038

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2039

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2040

C₆H₅Br

bromobenzene

¹A₁

C_2v

2041

C₈H₆

Calicene

¹A₁

C_2v

2042

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2043

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2044

C₈H₆

Pentalene

¹A_g

C_2h

2045

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2046

C₈H₈

cubane

¹A_1G

O_h

2047

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2048

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2049

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2050

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2051

C₈H₁₆

cyclooctane

¹A₁

D_4d

2052

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2053

C₈H₁₈

Octane

¹A_G

C_2h

2054

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2055

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2056

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2057

S₄N₄

Tetrasulfur tetranitride

2058

S₈

Octasulfur

¹A₁

D_4d

2059

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2060

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2061

C₆H₅OCH₃

Anisole

¹A^'

C_s

2062

C₅H₉NO₂

Proline

¹A

C₁

2063

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2064

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2065

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2066

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2067

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2068

CF₂ClCF₂Cl

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

¹A_g

C_2h

2069

CF₂ClCFCl₂

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

¹A

C₁

2070

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2071

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2072

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2073

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2074

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2075

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2076

C₆H₄Cl₂

1,4-dichlorobenzene

2077

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2078

C₉H₈

Indene

¹A^'

C_s

2079

C₉H₈

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

¹A₁

D_2d

2080

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2081

C₉H₂₀

Nonane

¹A₁

C_2v

2082

C(CN)₄

tetracyanomethane

¹A₁

T_d

2083

C₅H₄N₄

purine

¹A

C_s

2084

C₈H₇N

Indole

¹A^'

C_s

2085

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2086

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2087

C₆H₅COOH

benzoic acid

¹A^'

C_s

2088

CH₃COC₆H₅

acetophenone

¹A

C₁

2089

C₃Cl₃N₃

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

¹A₁^'

D_3h

2090

C₃F₆

hexafluoropropene

2091

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2092

C₈H₁₈O

1-Octanol

2093

C₁₀H₈

Azulene

¹A₁

C_2v

2094

C₁₀H₈

naphthalene

¹A_g

D_2h

2095

C₁₀H₁₀

bullvalene

2096

C₁₀H₁₆

adamantane

¹A₁

T_d

2097

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2098

C₁₀H₂₂

Decane

¹A_G

C_2h

2099

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2100

C₄F₆

perfluorobutadiene

¹A

C₂

2101

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2102

C₃F₈

perfluoropropane

¹A₁

C_2v

2103

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2104

C₁₂H₈

biphenylene

¹A_g

D_2h

2105

C₁₂H₁₀

Heptalene

¹A

C₂

2106

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2107

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2108

S₂F₁₀

disulphur decafluoride

2109

C₁₃H₁₀

Fluorene

2110

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2111

C₁₄H₁₄

Bibenzyl

¹A

C₂

2112

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2113

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2114

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2115

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2116

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2117

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H₃⁺	hydrogen trimer cation	h3+
5	HeH	Helium hydride	heh
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	KH	Potassium hydride	kh
13	KH⁺	Potassium hydrogen cation	kh+
14	CuH	Copper monohydride	cuh
15	Ca^-	Calcium atom anion	ca-
16	Ca⁺	Calcium atom cation	ca+
17	Zn	Zinc atom	zn
18	Zn^-	Zinc atom anion	zn-
19	Zn⁺	Zinc atom cation	zn+
20	ZnH	Zinc monohydride	znh
21	CaH₂	Calcium Hydride	cah2
22	ZnH₂	Zinc hydride	znh2
23	AlH₄^-	Aluminum tetrahydride anion	alh4-
24	Ti	Titanium atom	ti
25	Ti^-	Titanium atom anion	ti-
26	Ti⁺	Titanium atom cation	ti+
27	Sn	Tin atom	sn
28	Sn⁺	Tin cation	sn+
29	SnH₄	Stannane	snh4
30	Sb	Antimony atom	sb
31	SbH	Antimony monohydride	sbh
32	SbH₃	Stibine	sbh3
33	Cr	Chromium atom	cr
34	Te	Tellurium atom	te
35	Te⁺	Tellurium atom cation	te+
36	TeH	Telluryl radical	teh
37	H₂Te	Hydrogen Telluride	h2te
38	Mn	Manganese atom	mn
39	I	Iodine atom	iodine
40	I^-	Iodine atom anion	iodine-
41	I⁺	Iodine atom cation	iodine+
42	HI	Hydrogen iodide	hi
43	HI⁺	Hydrogen iodide cation	hi+
44	H₂F⁺	dihydrogen fluoride cation	h2f+
45	H₂I⁺	Iodonium	h2i+
46	Fe	Iron atom	fe
47	Xe	Xenon atom	xe
48	NeH	neon hydrogen	neh
49	XeH⁺	Xenon, protonated	xeh+
50	Co	Cobalt atom	cobalt
51	Ni	Nickel atom	ni
52	LiK	Lithium Potassium	lik
53	NaK	Sodium Potassium	nak
54	NaK⁺	Sodium Potassium diatomic cation	nak+
55	K₂	Potassium diatomic	k2
56	Cu₂	Copper diatomic	cu2
57	LiB	Lithium boride	lib
58	ZnCH₂	Zinc methylene	znch2
59	CuCH₃	monomethyl copper	cuch3
60	ZnCH₃	Zinc monomethyl	znch3
61	TiN	Titanium mononitride	tin
62	SbN	Antimony nitride	sbn
63	KO	Potassium monoxide	ko
64	KO⁺	Potassium monoxide cation	ko+
65	CuO	Copper Monoxide	cuo
66	ZnO	zinc monoxide	zno
67	TeO	Tellurium monoxide	teo
68	Te₂	Tellurium diatomic	te2
69	KOH	Potassium hydroxide	koh
70	CaOH	Calcium monohydroxide	caoh
71	KF	Potassium Fluoride	kf
72	KCl	Potassium Chloride	kcl
73	CuF	Copper monofluoride	cuf
74	CuCl	Copper monochloride	cucl
75	NaBr⁺	sodium bromide cation	nabr+
76	KBr	Potassium Bromide	kbr
77	LiI	Lithium Iodide	lii
78	NaI	Sodium Iodide	nai
79	KI	Potassium Iodide	ki
80	CaF	Calcium monofluoride	caf
81	CaCl	calcium monochloride	cacl
82	ZnF^-	Zinc monofluoride anion	znf-
83	ZnF⁺	Zinc monofluoride cation	znf+
84	ZnCl	Zinc monochloride	zncl
85	AlI	Aluminum monoiodide	ali
86	SbF	Antimony monofluoride	sbf
87	SbCl	Antimony monochloride	sbcl
88	IO	Iodine monoxide	io
89	IF	Iodine monofluoride	if
90	ICl	Iodine monochloride	icl
91	IBr	Iodine monobromide	ibr
92	I₂	Iodine diatomic	i2
93	I₂⁺	Iodine diatomic cation	i2+
94	HOI	Hypoiodous acid	hoi
95	FHF	Hydrogen difluoride	fhf
96	H₂F₂	Hydrogen fluoride dimer	h2f2
97	CH₃I	methyl iodide	ch3i
98	SiH₃I	Silyl Iodide	sih3i
99	Zn(CH₃)₂	dimethyl zinc	dmz
100	KCN	Potassium cyanide	kcn
101	CuCN	Copper cyanide	cucn
102	N₃^-	azide anion	n3-
103	HCNN	diazomethyl radical	hcnn
104	NH₂BHNH₂	diaminoborane	nh2bhnh2
105	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
106	SCN^-	thiocyanide anion	scn-
107	SCTe	Carbon sulfide Telluride	scte
108	TeO₂	Tellurium Dioxide	teo2
109	CS₂H⁺	Carbon disulfide, protonated	cs2h+
110	HCO₂^-	formate anion	hco2-
111	HNNO	nitrosoazane	hnno
112	CH₃CO^-	Acetyl anion	ch3co-
113	CH₃OO	methylperoxy radical	ch3oo
114	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
115	ZnF₂	Zinc difluoride	znf2
116	ICN	Cyanogen iodide	icn
117	ZnCl₂	Zinc dichloride	zncl2
118	CaF₂	Calcium difluoride	caf2
119	INO	Nitrosyl iodide	ino
120	I₃^-	triiodide	i3-
121	CH₂FI	fluoroiodomethane	ch2fi
122	CH₂ClI	chloroiodomethane	ch2cli
123	CH₂BrI	bromoiodomethane	ch2bri
124	CH₂I₂	Diiodomethane	ch2i2
125	CH₂CHF⁺	fluoroethene cation	ch2chf+
126	C₂H₃I	Vinyl iodide	c2h3i
127	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
128	C₂H₅I	Ethyl iodide	c2h5i
129	XeF₂	Xenon difluoride	xef2
130	B(CH₃)₃	trimethylborane	bme3
131	SiH(CH₃)₃	trimethylsilane	trimsi
132	HCCCN	Cyanoacetylene	hcccn
133	C₃H₇N	Azetidine	azet
134	Li₂O₂	dilithium dioxide	li2o2
135	K₂O₂	dipotassium dioxide	k2o2
136	CO₃^--	carbonate	co3--
137	TeO₃	Tellurium trioxide	teo3
138	C₂H₂CO	cyclopropenone	c2h2co
139	HCCCHO	2-propynal	hcccho
140	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
141	H₂CS₃	thiocarbonic acid	h2cs3
142	CH₃COO^-	acetate anion	ch3coo-
143	C₃H₄O	allenol	c9000071
144	NH₂CONH₂⁺	Urea cation	urea+
145	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
146	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
147	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
148	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
149	Na₂F₂	Sodium Fluoride Dimer	na2f2
150	AlBr₃	Aluminum Bromide	albr3
151	ClO₃	Chlorine trioxide	clo3
152	ClO₃^-	chlorate anion	clo3-
153	BrO₃^-	Bromate anion	bro3-
154	SbF₃	Antimony Trifluoride	sbf3
155	SbCl₃	Antimony Trichloride	sbcl3
156	AsBr₃	Arsenic tribromide	asbr3
157	NI₃	Nitrogen triiodide	ni3
158	PI₃	Phosphorus triiodide	pi3
159	IF₃	iodone trifluoride	if3
160	CHF₂I	difluoroiodomethane	chf2i
161	CHFClI	fluorochloroiodomethane	chfcli
162	CHCl₂I	dichloroiodomethane	chcl2i
163	CHI₃	Iodoform	chi3
164	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
165	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
166	CH₂CFCH₃	2-fluoropropene	2fpro
167	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
168	C₅H₇	1,3-pentadienyl radical	pdyl
169	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
170	Si(CH₃)₄	tetramethylsilane	tms
171	C₂H₃N₃	1H-1,2,4-Triazole	c288880
172	C₄H₅N	2H-pyrrole	pyrrole2
173	C₄H₅N	3H-pyrrole	pyrrole3
174	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
175	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
176	CaCO₃	Calcium Carbonate	caco3
177	PO₄^---	phosphate	po4---
178	SO₄^--	sulfate	so4--
179	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
180	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
181	C₄H₄O⁺	Furan cation	furan+
182	C₃H₄O₂	propanedial	propanedial
183	C₃H₄O₂	propenalol	propenalol
184	C₄H₆O	cis-2-butenal	butenal2c
185	C₄H₆O	Furan, 2,5-dihydro-	furan25h
186	C₄H₈O	Furan, tetrahydro-	thf
187	C₄H₁₀O⁺	1-Butanol cation	butanol1+
188	TiCl₄	Titanium tetrachloride	ticl4
189	ClO₄^-	perchlorate anion	clo4-
190	BF₄^-	tetrafluoroboron anion	bf4-
191	CCl₄⁺	Carbon tetrachloride cation	ccl4+
192	CF₃I	trifluoroiodomethane	cf3i
193	CCl₃I	trichloroiodomethane	ccl3i
194	CFClBrI	fluorochlorobromoiodomethane	cfclbri
195	CF₂I₂	difluorodiiodomethane	cf2i2
196	CCl₂I₂	dichlorodiiodomethane	ccl2i2
197	CBr₃I	tribromoiododmethane	cbr3i
198	CI₄	tetraiodomethane	ci4
199	SiI₄	silicon tetraiodide	sii4
200	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
201	CHClCCHCl	1,3-dichloroallene	chclcchcl
202	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
203	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
204	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
205	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
206	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
207	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
208	C₄H₉F	1-fluorobutane	butaf1
209	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
210	XeF₄	Xenon tetrafluoride	xef4
211	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
212	C₆H₆⁺	Benzene cation	c6h6+
213	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
214	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
215	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
216	C₆H₁₂	3-methylenepentane	c760214
217	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
218	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
219	C₅H₅N	E-2,4-pentadienenitrile	bdcn
220	C₆H₆	Fulvene	fulvene
221	Li₂CO₃	Lithium Carbonate	li2co3
222	C₄H₄O₂	2(5H)-Furanone	furanone
223	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
224	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
225	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
226	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
227	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
228	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
229	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
230	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
231	C₂FCl₃	fluorotrichloroethene	c2fcl3
232	SbCl₅	Antimony pentachloride	sbcl5
233	IF₅	pentafluoroiodine	if5
234	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
235	C₆H₅CH₂	benzyl radical	benzyl
236	C₇H₈	cycloheptatriene	cht
237	C₇H₈	Quadricyclane	qucy
238	C₆H₇N	2-Methylpyridine	mp
239	C₆H₁₃N	cyclohexanamine	cham
240	N₂O₅	Dinitrogen pentoxide	n2o5
241	C₆H₆O	2,4-Cyclohexadienone	c24599573
242	C₆H₅SH	Benzenethiol	phsh
243	C₄H₈O₂S	Sulfolane	sulfolane
244	CH(C₂H₃)₃	trivinyl methane	tvm
245	C₆H₁₂O	hexanal	c6h12o
246	CF₃COCl	trifluoroacetyl chloride	cf3cocl
247	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
248	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
249	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
250	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
251	CH₃C₆H₄CH₃	meta-xylene	mxylene
252	CH₃C₆H₄CH₃	paraxylene	pxylene
253	C₄O₄^--	squarate dianion	c4o4--
254	C₄H₄N₂O₂	Uracil	uracil
255	C₆H₁₂O₂	Hexanoic acid	hexa
256	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
257	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
258	IF₇	Iodine heptafluoride	if7
259	C₆H₄F₂	metadifluorobenzene	mdfb
260	Fe(CO)₅	Iron pentacarbonyl	ipc
261	Fe(C₅H₅)₂	ferrocene	fecp2
262	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
263	C₁₂H₈	Acenaphthylene	acenaph
264	C₁₂H₁₀	biphenyl	biphenyl
265	C₁₄H₁₀	Phenanthrene	phenanthrene
266	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

AlH₄^-

Aluminum tetrahydride anion

alh4-

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

NeH

neon hydrogen

neh

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

LiB

Lithium boride

lib

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CuO

Copper Monoxide

cuo

ZnO

zinc monoxide

zno

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

CaOH

Calcium monohydroxide

caoh

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

NaBr⁺

sodium bromide cation

nabr+

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

CaF

Calcium monofluoride

caf

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

ZnCl

Zinc monochloride

zncl

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

Zn(CH₃)₂

dimethyl zinc

dmz

100

KCN

Potassium cyanide

kcn

101

CuCN

Copper cyanide

cucn

102

N₃^-

azide anion

n3-

103

HCNN

diazomethyl radical

hcnn

104

NH₂BHNH₂

diaminoborane

nh2bhnh2

105

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

106

SCN^-

thiocyanide anion

scn-

107

SCTe

Carbon sulfide Telluride

scte

108

TeO₂

Tellurium Dioxide

teo2

109

CS₂H⁺

Carbon disulfide, protonated

cs2h+

110

HCO₂^-

formate anion

hco2-

111

HNNO

nitrosoazane

hnno

112

CH₃CO^-

Acetyl anion

ch3co-

113

CH₃OO

methylperoxy radical

ch3oo

114

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

115

ZnF₂

Zinc difluoride

znf2

116

ICN

Cyanogen iodide

icn

117

ZnCl₂

Zinc dichloride

zncl2

118

CaF₂

Calcium difluoride

caf2

119

INO

Nitrosyl iodide

ino

120

I₃^-

triiodide

i3-

121

CH₂FI

fluoroiodomethane

ch2fi

122

CH₂ClI

chloroiodomethane

ch2cli

123

CH₂BrI

bromoiodomethane

ch2bri

124

CH₂I₂

Diiodomethane

ch2i2

125

CH₂CHF⁺

fluoroethene cation

ch2chf+

126

C₂H₃I

Vinyl iodide

c2h3i

127

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

128

C₂H₅I

Ethyl iodide

c2h5i

129

XeF₂

Xenon difluoride

xef2

130

B(CH₃)₃

trimethylborane

bme3

131

SiH(CH₃)₃

trimethylsilane

trimsi

132

HCCCN

Cyanoacetylene

hcccn

133

C₃H₇N

Azetidine

azet

134

Li₂O₂

dilithium dioxide

li2o2

135

K₂O₂

dipotassium dioxide

k2o2

136

CO₃^--

carbonate

co3--

137

TeO₃

Tellurium trioxide

teo3

138

C₂H₂CO

cyclopropenone

c2h2co

139

HCCCHO

2-propynal

hcccho

140

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

141

H₂CS₃

thiocarbonic acid

h2cs3

142

CH₃COO^-

acetate anion

ch3coo-

143

C₃H₄O

allenol

c9000071

144

NH₂CONH₂⁺

Urea cation

urea+

145

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

146

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

147

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

148

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

149

Na₂F₂

Sodium Fluoride Dimer

na2f2

150

AlBr₃

Aluminum Bromide

albr3

151

ClO₃

Chlorine trioxide

clo3

152

ClO₃^-

chlorate anion

clo3-

153

BrO₃^-

Bromate anion

bro3-

154

SbF₃

Antimony Trifluoride

sbf3

155

SbCl₃

Antimony Trichloride

sbcl3

156

AsBr₃

Arsenic tribromide

asbr3

157

NI₃

Nitrogen triiodide

ni3

158

PI₃

Phosphorus triiodide

pi3

159

IF₃

iodone trifluoride

if3

160

CHF₂I

difluoroiodomethane

chf2i

161

CHFClI

fluorochloroiodomethane

chfcli

162

CHCl₂I

dichloroiodomethane

chcl2i

163

CHI₃

Iodoform

chi3

164

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

165

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

166

CH₂CFCH₃

2-fluoropropene

2fpro

167

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

168

C₅H₇

1,3-pentadienyl radical

pdyl

169

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

170

Si(CH₃)₄

tetramethylsilane

tms

171

C₂H₃N₃

1H-1,2,4-Triazole

c288880

172

C₄H₅N

2H-pyrrole

pyrrole2

173

C₄H₅N

3H-pyrrole

pyrrole3

174

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

175

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

176

CaCO₃

Calcium Carbonate

caco3

177

PO₄^---

phosphate

po4---

178

SO₄^--

sulfate

so4--

179

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

180

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

181

C₄H₄O⁺

Furan cation

furan+

182

C₃H₄O₂

propanedial

183

C₃H₄O₂

propenalol

184

C₄H₆O

cis-2-butenal

butenal2c

185

C₄H₆O

Furan, 2,5-dihydro-

furan25h

186

C₄H₈O

Furan, tetrahydro-

thf

187

C₄H₁₀O⁺

1-Butanol cation

butanol1+

188

TiCl₄

Titanium tetrachloride

ticl4

189

ClO₄^-

perchlorate anion

clo4-

190

BF₄^-

tetrafluoroboron anion

bf4-

191

CCl₄⁺

Carbon tetrachloride cation

ccl4+

192

CF₃I

trifluoroiodomethane

cf3i

193

CCl₃I

trichloroiodomethane

ccl3i

194

CFClBrI

fluorochlorobromoiodomethane

cfclbri

195

CF₂I₂

difluorodiiodomethane

cf2i2

196

CCl₂I₂

dichlorodiiodomethane

ccl2i2

197

CBr₃I

tribromoiododmethane

cbr3i

198

CI₄

tetraiodomethane

ci4

199

SiI₄

silicon tetraiodide

sii4

200

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

201

CHClCCHCl

1,3-dichloroallene

chclcchcl

202

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

203

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

204

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

205

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

206

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

207

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

208

C₄H₉F

1-fluorobutane

butaf1

209

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

210

XeF₄

Xenon tetrafluoride

xef4

211

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

212

C₆H₆⁺

Benzene cation

c6h6+

213

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

214

C₆H₁₂

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

dmcb12t

215

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

216

C₆H₁₂

3-methylenepentane

c760214

217

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

218

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

219

C₅H₅N

E-2,4-pentadienenitrile

bdcn

220

C₆H₆

Fulvene

fulvene

221

Li₂CO₃

Lithium Carbonate

li2co3

222

C₄H₄O₂

2(5H)-Furanone

furanone

223

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

224

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

225

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

226

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

227

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

228

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

229

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

230

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

231

C₂FCl₃

fluorotrichloroethene

c2fcl3

232

SbCl₅

Antimony pentachloride

sbcl5

233

IF₅

pentafluoroiodine

if5

234

C₄H₈Cl₂

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

c2211678

235

C₆H₅CH₂

benzyl radical

benzyl

236

C₇H₈

cycloheptatriene

cht

237

C₇H₈

Quadricyclane

qucy

238

C₆H₇N

2-Methylpyridine

239

C₆H₁₃N

cyclohexanamine

cham

240

N₂O₅

Dinitrogen pentoxide

n2o5

241

C₆H₆O

2,4-Cyclohexadienone

c24599573

242

C₆H₅SH

Benzenethiol

phsh

243

C₄H₈O₂S

Sulfolane

sulfolane

244

CH(C₂H₃)₃

trivinyl methane

tvm

245

C₆H₁₂O

hexanal

c6h12o

246

CF₃COCl

trifluoroacetyl chloride

cf3cocl

247

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

248

CF₃CHCl₂

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

cf3chcl2

249

CHCl₂CClF₂

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

chcl2cclf2

250

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

251

CH₃C₆H₄CH₃

meta-xylene

mxylene

252

CH₃C₆H₄CH₃

paraxylene

pxylene

253

C₄O₄^--

squarate dianion

c4o4--

254

C₄H₄N₂O₂

Uracil

uracil

255

C₆H₁₂O₂

Hexanoic acid

hexa

256

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

257

CF₃CCl₃

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

cf3ccl3

258

IF₇

Iodine heptafluoride

if7

259

C₆H₄F₂

metadifluorobenzene

mdfb

260

Fe(CO)₅

Iron pentacarbonyl

ipc

261

Fe(C₅H₅)₂

ferrocene

fecp2

262

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

263

C₁₂H₈

Acenaphthylene

acenaph

264

C₁₂H₁₀

biphenyl

265

C₁₄H₁₀

Phenanthrene

phenanthrene

266

C₁₈H₁₂

Tetracene

tetracene

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