CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYP /cc-pVTZ

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	LiH	Lithium Hydride	¹Σ	C_∞v
24	LiH^-	lithium hydride anion	²Σ	C_∞v
25	LiH⁺	lithium hydride cation	²Σ	C_∞v
26	NaH	sodium hydride	¹Σ	C_∞v
27	NaH^-	sodium hydride anion	²Σ	C_∞v
28	NaH⁺	sodium hydride cation	²Σ	C_∞v
29	Be	Beryllium atom	¹S	K_h
30	Be^-	Beryllium atom anion	²P	K_h
31	Be⁺	Beryllium atom cation	²S	K_h
32	Mg	Magnesium atom	¹S	K_h
33	Mg^-	Magnesium atom anion	²P	K_h
34	Mg⁺	Magnesium atom cation	²S	K_h
35	Ca	Calcium atom	¹S	K_h
36	BeH	beryllium monohydride	²Σ	C_∞v
37	BeH^-	berylium monohydride anion	¹Σ	C_∞v
38	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
39	MgH	magnesium monohydride	²Σ	C_∞v
40	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
41	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
42	CaH	Calcium monohydride	²Σ	C_∞v
43	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
44	TiH	Titanium monohydride	⁴Φ	C_∞v
45	ZnH⁺	Zinc, protonated
46	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
47	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
48	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
49	BeH₂⁺	Beryllium dihydride cation
50	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
51	B	Boron atom	²P	K_h
52	B	Boron atom	⁴P	K_h
53	B^-	Boron atom anion	³P	K_h
54	B⁺	Boron atom cation	¹S	K_h
55	Al	Aluminum atom	²P	K_h
56	Al^-	Aluminum atom anion	³P	K_h
57	Al⁺	Aluminum atom cation	¹S	K_h
58	Sc	Scandium atom	²D	K_h
59	Sc⁺	Scandium cation	³D	K_h
60	Ga	Gallium atom	²P
61	Ga^-	Gallium atom anion	³P	O_h
62	Ga⁺	Gallium atom cation	¹S
63	BH	Boron monohydride	¹Σ	C_∞v
64	BH	Boron monohydride	³Π	C_∞v
65	BH^-	boron monohydride anion	²Π	C_∞v
66	BH^-	boron monohydride anion	⁴Σ	C_∞v
67	BH⁺	boron monohydride cation	²Σ	C_∞v
68	AlH	aluminum monohydride	¹Σ	C_∞v
69	AlH^-	aluminum monohydride anion	²Π	C_∞v
70	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
71	ScH	Scandium monohydride	¹Σ	C_∞v
72	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
73	GaH	Gallium monohydride	¹Σ	C_∞v
74	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
75	BH₂	boron dihydride	²A₁	C_2v
76	BH₂^-	boron dihydride anion	³B₁	C_2v
77	BH₂^-	boron dihydride anion	¹A₁	C_2v
78	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
79	AlH₂	aluminum dihydride	²A₁	C_2v
80	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
81	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
82	BH₃	boron trihydride	¹A₁^'	D_3h
83	BH₃^-	boron trihydride anion	²A₂^"	D_3h
84	BH₃⁺	boron trihydride cation	²E^'	D_3h
85	BH₃⁺	boron trihydride cation	²B₂	C_2v
86	BH₃⁺	boron trihydride cation		C_2v
87	AlH₃	aluminum trihydride	¹A₁^'	D_3h
88	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
89	AlH₃^-	aluminum trihydride anion		C_3v
90	AlH₃⁺	aluminum trihydride cation	²E	D_3h
91	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
92	ScH₃	Scandium trihydride	¹A₁^'	D_3h
93	ScH₃	Scandium trihydride	¹A₁	C_3v
94	GaH₃	Gallium trihydride	¹A₁^'	D_3h
95	BH₄	borohydride	²B₂	C_2v
96	BH₄^-	borohydride anion	¹A₁	T_d
97	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
98	C	Carbon atom	³P₀	K_h
99	C	Carbon atom	³P₁	K_h
100	C^-	Carbon atom anion	⁴S	K_h
101	C^-	Carbon atom anion	²D	K_h
102	C⁺	Carbon atom cation	²P	K_h
103	Si	Silicon atom	³P	K_h
104	Si	Silicon atom	¹S	K_h
105	Si^-	Silicon atom anion	⁴S	K_h
106	Si⁺	Silicon atom cation	²P	K_h
107	Ge	Germanium atom	³P	K_h
108	Ge^-	Germanium anion	⁴S	K_h
109	Ge⁺	Germanium cation	²P	K_h
110	CH	Methylidyne	²Π_1/2	C_∞v
111	CH	Methylidyne	⁴Σ^-	C_∞v
112	CH^-	methylidyne anion	³Σ	C_∞v
113	CH⁺	Methylidyne cation	¹Σ	C_∞v
114	SiH	Silylidyne	²Π	C_∞v
115	SiH^-	silicon monohydride anion	³Σ	C_∞v
116	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
117	GeH	germylidene	²Π	C_∞v
118	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
119	CH₂	Methylene	³B₁	C_2v
120	CH₂	Methylene	³Σ_G	D_∞h
121	CH₂	Methylene	¹A₁	C_2v
122	CH₂^-	methylene anion	²B₁	C_2v
123	CH₂⁺	methylene cation	²A₁	C_2v
124	CH₂⁺	methylene cation	²Π	D_∞h
125	SiH₂	silicon dihydride	¹A₁	C_2v
126	SiH₂	silicon dihydride	³B₁	C_2v
127	SiH₂^-	silicon dihydride anion	²B₁	C_2v
128	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
129	GeH₂	germylene	¹A₁	C_2v
130	GeH₂^-	germylene anion	²B₁	C_2v
131	CH₃	Methyl radical	²A₁	D_3h
132	CH₃^-	methyl anion	¹A₁	C_3v
133	CH₃⁺	methyl cation	¹A₁^'	D_3h
134	SiH₃	Silyl radical	²A₁	C_3v
135	SiH₃^-	Silyl anion	¹A₁	C_3v
136	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
137	GeH₃	Germyl radical	²A₁	C_3v
138	GeH₃⁺	germyl cation	¹A₁^'	D_3h
139	CD₄	methane-d4	¹A₁	T_d
140	CH₂D₂	methane-d2	¹A₁	C_2v
141	CH₃D	methane-d	¹A₁	C_3v
142	CH₄	Methane	¹A₁	T_d
143	CH₄^-	Methane anion	²A₁	T_d
144	CH₄⁺	Methane cation	²B₁	C_2v
145	CH₄⁺	Methane cation	²T₂	T_d
146	CH₄⁺	Methane cation	²B₂	D_2d
147	CHD₃	methane-d3	¹A₁	C_3v
148	SiH₂D₂	silane-d2
149	SiH₄	Silane	¹A₁	T_d
150	GeH₄	Germane	¹A₁	T_d
151	SiH₅⁺	Silane, protonated
152	N	Nitrogen atom	⁴S	K_h
153	N^-	Nitrogen atom anion	³S	K_h
154	N⁺	Nitrogen atom cation	³P	K_h
155	P	Phosphorus atom	⁴S	K_h
156	P^-	Phosphorus atom anion	³P	K_h
157	P⁺	Phosphorus atom cation	³P	K_h
158	V	Vanadium atom	⁴F	K_h
159	V⁺	Vanadium atom cation	⁵D	K_h
160	As	Arsenic atomic	⁴S	K_h
161	As^-	Arsenic anion	³P	K_h
162	As⁺	Arsenic cation	³P	K_h
163	NH	Imidogen	³Σ^-	C_∞v
164	NH	Imidogen	¹Σ⁺	C_∞v
165	NH^-	Imidogen anion	²Π	C_∞v
166	NH⁺	imidogen cation	²Π	C_∞v
167	PH	phosphorus monohydride	³Σ^-	C_∞v
168	PH	phosphorus monohydride	¹Δ	C_∞v
169	PH^-	phosphorus monohydride anion	²Π	C_∞v
170	PH⁺	phosphorus monohydride cation	²Π	C_∞v
171	AsH	Arsenic monohydride	³Σ	C_∞v
172	AsH	Arsenic monohydride	¹Σ	C_∞v
173	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
174	ND₂	Amidogen-d2	²B₁	C_2v
175	NH₂	Amino radical	²B₁	C_2v
176	NH₂^-	amino anion	¹A₁	C_2v
177	NH₂⁺	Amino cation	³B₁	C_2v
178	NH₂⁺	Amino cation	¹A₁	C_2v
179	PH₂	Phosphino radical	²B₁	C_2v
180	PH₂^-	Phosphino anion	¹A₁	C_2v
181	PH₂⁺	Phosphino cation	¹A₁	C_2v
182	AsH₂	Arsenic dihydride	²A₁	C_2v
183	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
184	ND₃	Ammonia-d3	¹A₁	C_3v
185	NH₃	Ammonia	¹A₁	C_3v
186	NH₃^-	Ammonia anion	²A₁	C_3v
187	NH₃⁺	ammonia cation	²A₂^"	D_3h
188	PH₃	Phosphine	¹A₁	C_3v
189	PH₃⁺	Phosphine cation	²A₁	C_3v
190	AsH₃	Arsine	¹A₁	C_3v
191	AsH₃⁺	Arsine cation	²A₁	C_3v
192	AsH₄⁺	Arsonium
193	NH₄	Ammonium radical
194	NH₄⁺	ammonium cation	¹A₁	T_d
195	PH₄	Phosphoranyl radical
196	PH₄⁺	phosphonium cation
197	O	Oxygen atom	³S	K_h
198	O^-	Oxygen atom anion	²P	K_h
199	O⁺	Oxygen atom cation	⁴S	K_h
200	S	Sulfur atom	³P	K_h
201	S	Sulfur atom
202	S^-	Sulfur atom anion	²P	K_h
203	S⁺	Sulfur atom cation	⁴S	K_h
204	Se	Selenium atom	³P	K_h
205	Se^-	Selenium atom anion	²P	K_h
206	Se⁺	Selenium atom cation	⁴S	K_h
207	DO	Hydroxyl-d	²Π	C_∞v
208	OH	Hydroxyl radical	²Π	C_∞v
209	OH^-	hydroxide anion	¹Σ	C_∞v
210	OH⁺	hydoxyl cation	³Σ	C_∞v
211	OH⁺	hydoxyl cation	¹Σ	C_∞v
212	DS	Mercapto-d	²Π	C_∞v
213	HS	Mercapto radical	²Π	C_∞v
214	HS^-	mercapto anion	¹Σ	C_∞v
215	HS⁺	sulfur monohydride cation	³Σ	C_∞v
216	CrH	Chromium hydride	⁶Σ	C_∞v
217	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
218	HSe	Selenium monohydride	²Π	C_∞v
219	HSe^-	selenium monohydride anion	¹Σ	C_∞v
220	HSe⁺	selenium monohydride cation	³Σ	C_∞v
221	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
222	D₂O	Deuterium oxide	¹A₁	C_2v
223	H₂O	Water	¹A₁	C_2v
224	H₂O^-	water anion	²A₁	C_2v
225	H₂O^-	water anion	²A^'	C_s
226	H₂O⁺	water cation	²B₁	C_2v
227	HDO	Water-d1	¹A₁	C_2v
228	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
229	H₂S	Hydrogen sulfide	¹A₁	C_2v
230	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
231	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
232	H₂Se	Hydrogen selenide	¹A₁	C_2v
233	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
234	H₃O⁺	hydronium cation	¹A₁	C_3v
235	H₃S⁺	Sulfonium cation	¹A₁	C_3v
236	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
237	F	Fluorine atom	²P	K_h
238	F^-	Fluorine atom anion	¹S	K_h
239	F⁺	Fluorine atom cation	³S	K_h
240	F⁺	Fluorine atom cation	¹D	K_h
241	Cl	Chlorine atom	²P	K_h
242	Cl^-	Chlorine atom anion	¹S	K_h
243	Cl⁺	Chlorine atom cation	³P	K_h
244	Cl⁺	Chlorine atom cation	¹D	K_h
245	Br	Bromine atom	²P	K_h
246	Br^-	Bromine atom anion	¹S	K_h
247	Br⁺	Bromine atom cation	³P	K_h
248	DF	Hydrofluoric acid-d	¹Σ	C_∞v
249	HF	Hydrogen fluoride	¹Σ	C_∞v
250	HF^-	hydrogen fluoride anion	²Σ	C_∞v
251	HF⁺	hydrogen fluoride cation	²Π	C_∞v
252	DCl	Hydrochloric acid-d	¹Σ	C_∞v
253	HCl	Hydrogen chloride	¹Σ	C_∞v
254	HCl^-	hydrogen chloride anion	²Σ	C_∞v
255	HCl⁺	hydrogen chloride cation	²Π	C_∞v
256	HBr	hydrogen bromide	¹Σ	C_∞v
257	HBr^-	hydrogen bromide anion	²Σ	C_∞v
258	HBr⁺	hydrogen bromide cation	²Π	C_∞v
259	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
260	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
261	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
262	Ne	Neon atom	¹S	K_h
263	Ne	Neon atom
264	Ne^-	Neon atom anion	²S	K_h
265	Ne⁺	Neon atom cation	²P	K_h
266	Ar	Argon atom	¹S	K_h
267	Ar^-	Argon atom anion	²S	K_h
268	Ar⁺	Argon atom cation	²P	K_h
269	Kr	Krypton atom	¹S	K_h
270	Kr⁺	Krypton cation	²P	K_h
271	HeLi⁺	Helium Lithium cation
272	NeH	neon hydrogen	²Σ	C_∞v
273	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
274	ArH⁺	Argon hydride cation	¹Σ	C_∞v
275	KrH⁺	Protonated Krypton	¹Σ	C_∞v
276	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
277	Li₂	Lithium diatomic	¹Σ_g	D_∞v
278	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
279	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
280	NaLi	lithium sodium	¹Σ	C_∞v
281	NaLi^-	lithium sodium anion	²Σ	C_∞v
282	NaLi⁺	lithium sodium cation	²Σ	C_∞v
283	Na₂	Sodium diatomic	¹Σ_g	D_∞h
284	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
285	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
286	LiBe	Lithium Beryllium	²Σ	C_∞v
287	LiMg	Lithium magnesium	²Σ	C_∞v
288	NaBe	Sodium Beryllium	²Σ	C_∞v
289	NaMg	Sodium Magnesium	²Σ	C_∞v
290	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
291	Be₂	Beryllium diatomic	³Π_g	D_∞h
292	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
293	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
294	BeMg	Beryllium Magnesium	¹Σ	C_∞v
295	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
296	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
297	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
298	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
299	LiB	Lithium boride	³Π	C_∞v
300	LiAl	Lithium Aluminum
301	NaAl	Sodium aluminum	¹Σ	C_∞v
302	BeB	Beryllium monoboride	²Π	C_∞v
303	B₂	Boron diatomic	³Σ_g	D_∞h
304	B₂	Boron diatomic	¹Σ_g	D_∞h
305	B₂	Boron diatomic	⁵Σ_u	D_∞h
306	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
307	B₂⁺	Boron diatomic cation	²Π	D_∞h
308	BAl	Boron Aluminum	³Σ	C_∞v
309	Al₂	Aluminum diatomic	³Σ_g	D_∞h
310	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
311	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
312	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
313	BGa	Boron Gallium	³Σ	C_∞v
314	AlGa	Aluminum Gallium	³Σ	C_∞v
315	AlGa	Aluminum Gallium	¹Σ	C_∞v
316	Ga₂	Gallium diatomic	³P_iu
317	HBBH	Diborane(2)	³Σ_G	D_∞h
318	LiBH₄	Lithium borohydride	¹A₁	C_3v
319	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
320	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
321	B₂H₆	Diborane	¹A_g	D_2h
322	B₂H₆⁺	Diborane cation
323	Al₂H₆	dialane	¹A_G	D_2h
324	Ga₂H₆	digallane	¹A_G	D_2h
325	LiC	Lithium Carbide	⁴Σ	C_∞v
326	BeC	Beryllium Carbide	³Σ^-	C_∞v
327	BeC	Beryllium Carbide
328	CaC	Calcium monocarbide
329	BC	boron monocarbide	⁴Σ^-	C_∞v
330	BC	boron monocarbide	²Π	C_∞v
331	BC^-	boron monocarbide anion	³Π_u	C_∞v
332	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
333	BC⁺	boron monocarbide cation	³Σ	C_∞v
334	BC⁺	boron monocarbide cation	¹Σ	C_∞v
335	AlC	Aluminum carbide	⁴Σ	C_∞v
336	BSi	Boron silicide	⁴Σ	C_∞v
337	BSi	Boron silicide	²Σ	C_∞v
338	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
339	C₂	Carbon diatomic	³Π_u	D_∞h
340	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
341	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
342	C₂⁺	carbon diatomic cation	²Π	D_∞h
343	SiC	silicon monocarbide	³Σ	C_∞v
344	SiC	silicon monocarbide	¹Σ	C_∞v
345	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
346	SiC⁺	silicon monocarbide cation	²Π	C_∞v
347	Si₂	Silicon diatomic	³Σ_g	D_∞h
348	Si₂	Silicon diatomic	¹Σ_g	D_∞h
349	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
350	Si₂⁺	silcon diatomic cation	²Π	D_∞h
351	GeC	Germanium monocarbide	¹Σ	C_∞v
352	GeC	Germanium monocarbide
353	SiGe	Silicon Germanium
354	Ge₂	Germanium diatomic	³Σ_g	D_∞h
355	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
356	C₂H	Ethynyl radical	²Σ	C_∞v
357	C₂H^-	Ethynyl anion	¹Σ	C_∞v
358	C₂H⁺	Ethynyl cation	³Π	C_∞v
359	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
360	C₂H₂	Acetylene	¹Σ_g	D_∞h
361	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
362	C₂H₂⁺	acetylene cation
363	CCH₂	vinylidene	¹A₁	C_2v
364	CCH₂	vinylidene	³B₂	C_2v
365	H₂CC^-	vinylidene anion
366	HCCH^-	acetylene anion
367	HCCH^-	acetylene anion
368	Si₂H₂	disilyne
369	Si₂H₂	disilyne
370	Si₂H₂	disilyne
371	Si₂H₂	disilyne
372	CH₃Li	methyl lithium	¹A₁	C_3v
373	CH₂BH	methyleneborane	¹A₁	C_2v
374	C₂H₃	vinyl	²A^'	C_s
375	C₂H₃^-	vinyl anion	¹A^'	C_s
376	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
377	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
378	C₂H₄	Ethylene	¹A_g	D_2h
379	C₂H₄^-	Ethylene anion	²B_2g	D_2h
380	C₂H₄^-	Ethylene anion	²A_g	C_2h
381	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
382	C₂H₄⁺	Ethylene cation	²B₃	D₂
383	CH₃CH	methylmethylene	³A^"	C_s
384	CH₂SiH₂	silaethylene	¹A₁	C_2v
385	Si₂H₄	Disilene
386	Si₂H₄	Disilene
387	Si₂H₄	Disilene
388	CH₃BH₂	methylborane	¹A^'	C_s
389	C₂H₅	Ethyl radical	²A^'	C_s
390	C₂H₅^-	Ethyl anion	¹A^'	C_s
391	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
392	C₂H₆	Ethane	¹A_1g	D_3d
393	C₂H₆	Ethane	¹A₁^'	D_3h
394	C₂H₆⁺	ethane cation	²B_g	C_2h
395	C₂H₆⁺	ethane cation	²A_g	C_i
396	CH₃SiH₃	methyl silane	¹A₁	C₃
397	Si₂H₆	disilane	¹E_u	D_3d
398	GeH₃CH₃	methyl germane	¹A₁	C_3v
399	C₂H₇⁺	Ethane, protonated	¹A	C₂
400	LiN	Lithium Nitride	³Σ	C_∞v
401	LiN	Lithium Nitride	¹Σ	C_∞v
402	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
403	LiP	Lithium monophosphide
404	LiP	Lithium monophosphide
405	BeN	Beryllium mononitride	⁴Σ	C_∞v
406	BeN	Beryllium mononitride	²Π	C_∞v
407	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
408	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
409	MgN	Magnesium Nitride
410	MgN	Magnesium Nitride
411	BN^-	boron nitride anion	²Σ	C_∞v
412	AlN^-	aluminum mononitride anion	²Σ	C_∞v
413	AlN⁺	aluminum mononitride cation	²Π	C_∞v
414	BP	Boron monophosphide	³Π	C_∞v
415	BP	Boron monophosphide	¹Σ	C_∞v
416	AlP	Aluminum monophosphide	³Σ	C_∞v
417	AlP	Aluminum monophosphide	³Π	C_∞v
418	AlP	Aluminum monophosphide	¹Σ	C_∞v
419	GaN	Gallium mononitride	³Π	C_∞v
420	GaN	Gallium mononitride	¹Σ	C_∞v
421	GaP	Gallium monophosphide	³Σ	C_∞v
422	GaP	Gallium monophosphide	¹Σ	C_∞v
423	GaAs	Gallium arsenide	³Π
424	GaAs	Gallium arsenide	¹Σ
425	BN	boron nitride	³Π	C_∞v
426	BN	boron nitride	¹Σ	C_∞v
427	BN⁺	boron nitride cation	²Π	C_∞v
428	AlN	Aluminum nitride	³Π_i	C_∞v
429	AlN	Aluminum nitride	¹Σ	C_∞v
430	CN	Cyano radical	²Σ	C_∞v
431	CN^-	cyanide anion	¹Σ	C_∞v
432	CN⁺	Cyano cation	¹Σ	C_∞v
433	CP	Carbon monophosphide	²Σ	C_∞v
434	CP^-	carbon monophosphide anion	¹Σ	C_∞v
435	CP⁺	carbon monophosphide cation	³Σ	C_∞v
436	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
437	SiN	Silicon nitride	²Σ	C_∞v
438	SiN^-	silicon mononitride anion	¹Σ	C_∞v
439	SiN⁺	silicon mononitride cation	³Π	C_∞v
440	SiP	Silicon monophosphide	²Π	C_∞v
441	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
442	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
443	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
444	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
445	N₂	Nitrogen diatomic
446	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
447	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
448	PN	Phosphorus mononitride	¹Σ	C_∞v
449	PN^-	phosphorus nitride anion	²Π	C_∞v
450	PN⁺	phosphorus nitride cation	²Π	C_∞v
451	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
452	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
453	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
454	AsN	Arsenic mononitride	¹Σ	C_∞v
455	AsP	Arsenic monophosphide	¹Σ	C_∞v
456	As₂	Arsenic diatomic	¹Σ_g	D_∞h
457	HNB	hydrogen nitrogen boron	²Σ	C_∞v
458	HNC	hydrogen isocyanide	¹Σ	C_∞v
459	HCN	Hydrogen cyanide	¹Σ	C_∞v
460	HCN^-	Hydrogen cyanide anion	²A^'	C_s
461	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
462	HNC⁺	hydrogen isocyanide cation
463	HCP	Phosphaethyne	¹Σ	C_∞v
464	HCP⁺	Phosphaethyne cation
465	NNH	Dinitrogen monohydride	²A^'	C_s
466	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
467	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
468	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
469	LiNH₂	lithium amide
470	HBNH	Boranimine	¹Σ	C_∞v
471	CNH₂	Aminomethylidyne radical	²B₂	C_2v
472	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
473	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
474	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
475	HCNH	methyleneazane	²A^'	CS cis
476	HCNH	methyleneazane	²A^'	CS trans
477	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
478	H₂NN	Isodiazene
479	N₂H₂	(E)-diazene	¹A_g	C_2h
480	N₂H₂	(Z)-Diazene	¹A₁	C_2v
481	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
482	CH₂NH	Methanimine	¹A^'	C_s
483	CH₂NH⁺	Methanimine cation
484	CHNH₂	aminomethylene
485	CHNH₂⁺	Aminocarbene cation
486	CH₂PH	Phosphaethene	¹A^'	C_s
487	BH₂NH₂	Boranamine
488	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
489	N₂H₄	Hydrazine	¹A	C₂
490	N₂H₄⁺	hydrazine cation	²A_G	C_2h
491	P₂H₄	Diphosphine	¹A	C₂
492	CH₃NH₂	methyl amine	¹A^'	C_s
493	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
494	CH₃PH₂	Methyl phosphine	¹A^'	C_s
495	SiH₃NH₂	Silane, amino
496	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
497	BH₃PH₃	borane phosphine
498	BH₃NH₃	borane ammonia	¹A₁	C_3v
499	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
500	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

100

C^-

Carbon atom anion

⁴S

K_h

101

C^-

Carbon atom anion

²D

K_h

102

C⁺

Carbon atom cation

²P

K_h

103

Silicon atom

³P

K_h

104

Silicon atom

¹S

K_h

105

Si^-

Silicon atom anion

⁴S

K_h

106

Si⁺

Silicon atom cation

²P

K_h

107

Germanium atom

³P

K_h

108

Ge^-

Germanium anion

⁴S

K_h

109

Ge⁺

Germanium cation

²P

K_h

110

Methylidyne

²Π_1/2

C_∞v

111

Methylidyne

⁴Σ^-

C_∞v

112

CH^-

methylidyne anion

³Σ

C_∞v

113

CH⁺

Methylidyne cation

¹Σ

C_∞v

114

SiH

Silylidyne

²Π

C_∞v

115

SiH^-

silicon monohydride anion

³Σ

C_∞v

116

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

117

GeH

germylidene

²Π

C_∞v

118

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

119

CH₂

Methylene

³B₁

C_2v

120

CH₂

Methylene

³Σ_G

D_∞h

121

CH₂

Methylene

¹A₁

C_2v

122

CH₂^-

methylene anion

²B₁

C_2v

123

CH₂⁺

methylene cation

²A₁

C_2v

124

CH₂⁺

methylene cation

²Π

D_∞h

125

SiH₂

silicon dihydride

¹A₁

C_2v

126

SiH₂

silicon dihydride

³B₁

C_2v

127

SiH₂^-

silicon dihydride anion

²B₁

C_2v

128

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

129

GeH₂

germylene

¹A₁

C_2v

130

GeH₂^-

germylene anion

²B₁

C_2v

131

CH₃

Methyl radical

²A₁

D_3h

132

CH₃^-

methyl anion

¹A₁

C_3v

133

CH₃⁺

methyl cation

¹A₁^'

D_3h

134

SiH₃

Silyl radical

²A₁

C_3v

135

SiH₃^-

Silyl anion

¹A₁

C_3v

136

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

137

GeH₃

Germyl radical

²A₁

C_3v

138

GeH₃⁺

germyl cation

¹A₁^'

D_3h

139

CD₄

methane-d4

¹A₁

T_d

140

CH₂D₂

methane-d2

¹A₁

C_2v

141

CH₃D

methane-d

¹A₁

C_3v

142

CH₄

Methane

¹A₁

T_d

143

CH₄^-

Methane anion

²A₁

T_d

144

CH₄⁺

Methane cation

²B₁

C_2v

145

CH₄⁺

Methane cation

²T₂

T_d

146

CH₄⁺

Methane cation

²B₂

D_2d

147

CHD₃

methane-d3

¹A₁

C_3v

148

SiH₂D₂

silane-d2

149

SiH₄

Silane

¹A₁

T_d

150

GeH₄

Germane

¹A₁

T_d

151

SiH₅⁺

Silane, protonated

152

Nitrogen atom

⁴S

K_h

153

N^-

Nitrogen atom anion

³S

K_h

154

N⁺

Nitrogen atom cation

³P

K_h

155

Phosphorus atom

⁴S

K_h

156

P^-

Phosphorus atom anion

³P

K_h

157

P⁺

Phosphorus atom cation

³P

K_h

158

Vanadium atom

⁴F

K_h

159

V⁺

Vanadium atom cation

⁵D

K_h

160

Arsenic atomic

⁴S

K_h

161

As^-

Arsenic anion

³P

K_h

162

As⁺

Arsenic cation

³P

K_h

163

Imidogen

³Σ^-

C_∞v

164

Imidogen

¹Σ⁺

C_∞v

165

NH^-

Imidogen anion

²Π

C_∞v

166

NH⁺

imidogen cation

²Π

C_∞v

167

phosphorus monohydride

³Σ^-

C_∞v

168

phosphorus monohydride

¹Δ

C_∞v

169

PH^-

phosphorus monohydride anion

²Π

C_∞v

170

PH⁺

phosphorus monohydride cation

²Π

C_∞v

171

AsH

Arsenic monohydride

³Σ

C_∞v

172

AsH

Arsenic monohydride

¹Σ

C_∞v

173

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

174

ND₂

Amidogen-d2

²B₁

C_2v

175

NH₂

Amino radical

²B₁

C_2v

176

NH₂^-

amino anion

¹A₁

C_2v

177

NH₂⁺

Amino cation

³B₁

C_2v

178

NH₂⁺

Amino cation

¹A₁

C_2v

179

PH₂

Phosphino radical

²B₁

C_2v

180

PH₂^-

Phosphino anion

¹A₁

C_2v

181

PH₂⁺

Phosphino cation

¹A₁

C_2v

182

AsH₂

Arsenic dihydride

²A₁

C_2v

183

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

184

ND₃

Ammonia-d3

¹A₁

C_3v

185

NH₃

Ammonia

¹A₁

C_3v

186

NH₃^-

Ammonia anion

²A₁

C_3v

187

NH₃⁺

ammonia cation

²A₂^"

D_3h

188

PH₃

Phosphine

¹A₁

C_3v

189

PH₃⁺

Phosphine cation

²A₁

C_3v

190

AsH₃

Arsine

¹A₁

C_3v

191

AsH₃⁺

Arsine cation

²A₁

C_3v

192

AsH₄⁺

Arsonium

193

NH₄

Ammonium radical

194

NH₄⁺

ammonium cation

¹A₁

T_d

195

PH₄

Phosphoranyl radical

196

PH₄⁺

phosphonium cation

197

Oxygen atom

³S

K_h

198

O^-

Oxygen atom anion

²P

K_h

199

O⁺

Oxygen atom cation

⁴S

K_h

200

Sulfur atom

³P

K_h

201

Sulfur atom

202

S^-

Sulfur atom anion

²P

K_h

203

S⁺

Sulfur atom cation

⁴S

K_h

204

Selenium atom

³P

K_h

205

Se^-

Selenium atom anion

²P

K_h

206

Se⁺

Selenium atom cation

⁴S

K_h

207

Hydroxyl-d

²Π

C_∞v

208

Hydroxyl radical

²Π

C_∞v

209

OH^-

hydroxide anion

¹Σ

C_∞v

210

OH⁺

hydoxyl cation

³Σ

C_∞v

211

OH⁺

hydoxyl cation

¹Σ

C_∞v

212

Mercapto-d

²Π

C_∞v

213

Mercapto radical

²Π

C_∞v

214

HS^-

mercapto anion

¹Σ

C_∞v

215

HS⁺

sulfur monohydride cation

³Σ

C_∞v

216

CrH

Chromium hydride

⁶Σ

C_∞v

217

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

218

HSe

Selenium monohydride

²Π

C_∞v

219

HSe^-

selenium monohydride anion

¹Σ

C_∞v

220

HSe⁺

selenium monohydride cation

³Σ

C_∞v

221

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

222

D₂O

Deuterium oxide

¹A₁

C_2v

223

H₂O

Water

¹A₁

C_2v

224

H₂O^-

water anion

²A₁

C_2v

225

H₂O^-

water anion

²A^'

C_s

226

H₂O⁺

water cation

²B₁

C_2v

227

HDO

Water-d1

¹A₁

C_2v

228

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

229

H₂S

Hydrogen sulfide

¹A₁

C_2v

230

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

231

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

232

H₂Se

Hydrogen selenide

¹A₁

C_2v

233

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

234

H₃O⁺

hydronium cation

¹A₁

C_3v

235

H₃S⁺

Sulfonium cation

¹A₁

C_3v

236

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

237

Fluorine atom

²P

K_h

238

F^-

Fluorine atom anion

¹S

K_h

239

F⁺

Fluorine atom cation

³S

K_h

240

F⁺

Fluorine atom cation

¹D

K_h

241

Chlorine atom

²P

K_h

242

Cl^-

Chlorine atom anion

¹S

K_h

243

Cl⁺

Chlorine atom cation

³P

K_h

244

Cl⁺

Chlorine atom cation

¹D

K_h

245

Bromine atom

²P

K_h

246

Br^-

Bromine atom anion

¹S

K_h

247

Br⁺

Bromine atom cation

³P

K_h

248

Hydrofluoric acid-d

¹Σ

C_∞v

249

Hydrogen fluoride

¹Σ

C_∞v

250

HF^-

hydrogen fluoride anion

²Σ

C_∞v

251

HF⁺

hydrogen fluoride cation

²Π

C_∞v

252

DCl

Hydrochloric acid-d

¹Σ

C_∞v

253

HCl

Hydrogen chloride

¹Σ

C_∞v

254

HCl^-

hydrogen chloride anion

²Σ

C_∞v

255

HCl⁺

hydrogen chloride cation

²Π

C_∞v

256

HBr

hydrogen bromide

¹Σ

C_∞v

257

HBr^-

hydrogen bromide anion

²Σ

C_∞v

258

HBr⁺

hydrogen bromide cation

²Π

C_∞v

259

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

260

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

261

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

262

Neon atom

¹S

K_h

263

Neon atom

264

Ne^-

Neon atom anion

²S

K_h

265

Ne⁺

Neon atom cation

²P

K_h

266

Argon atom

¹S

K_h

267

Ar^-

Argon atom anion

²S

K_h

268

Ar⁺

Argon atom cation

²P

K_h

269

Krypton atom

¹S

K_h

270

Kr⁺

Krypton cation

²P

K_h

271

HeLi⁺

Helium Lithium cation

272

NeH

neon hydrogen

²Σ

C_∞v

273

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

274

ArH⁺

Argon hydride cation

¹Σ

C_∞v

275

KrH⁺

Protonated Krypton

¹Σ

C_∞v

276

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

277

Li₂

Lithium diatomic

¹Σ_g

D_∞v

278

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

279

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

280

NaLi

lithium sodium

¹Σ

C_∞v

281

NaLi^-

lithium sodium anion

²Σ

C_∞v

282

NaLi⁺

lithium sodium cation

²Σ

C_∞v

283

Na₂

Sodium diatomic

¹Σ_g

D_∞h

284

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

285

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

286

LiBe

Lithium Beryllium

²Σ

C_∞v

287

LiMg

Lithium magnesium

²Σ

C_∞v

288

NaBe

Sodium Beryllium

²Σ

C_∞v

289

NaMg

Sodium Magnesium

²Σ

C_∞v

290

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

291

Be₂

Beryllium diatomic

³Π_g

D_∞h

292

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

293

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

294

BeMg

Beryllium Magnesium

¹Σ

C_∞v

295

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

296

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

297

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

298

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

299

LiB

Lithium boride

³Π

C_∞v

300

LiAl

Lithium Aluminum

301

NaAl

Sodium aluminum

¹Σ

C_∞v

302

BeB

Beryllium monoboride

²Π

C_∞v

303

B₂

Boron diatomic

³Σ_g

D_∞h

304

B₂

Boron diatomic

¹Σ_g

D_∞h

305

B₂

Boron diatomic

⁵Σ_u

D_∞h

306

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

307

B₂⁺

Boron diatomic cation

²Π

D_∞h

308

BAl

Boron Aluminum

³Σ

C_∞v

309

Al₂

Aluminum diatomic

³Σ_g

D_∞h

310

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

311

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

312

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

313

BGa

Boron Gallium

³Σ

C_∞v

314

AlGa

Aluminum Gallium

³Σ

C_∞v

315

AlGa

Aluminum Gallium

¹Σ

C_∞v

316

Ga₂

Gallium diatomic

³P_iu

317

HBBH

Diborane(2)

³Σ_G

D_∞h

318

LiBH₄

Lithium borohydride

¹A₁

C_3v

319

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

320

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

321

B₂H₆

Diborane

¹A_g

D_2h

322

B₂H₆⁺

Diborane cation

323

Al₂H₆

dialane

¹A_G

D_2h

324

Ga₂H₆

digallane

¹A_G

D_2h

325

LiC

Lithium Carbide

⁴Σ

C_∞v

326

BeC

Beryllium Carbide

³Σ^-

C_∞v

327

BeC

Beryllium Carbide

328

CaC

Calcium monocarbide

329

boron monocarbide

⁴Σ^-

C_∞v

330

boron monocarbide

²Π

C_∞v

331

BC^-

boron monocarbide anion

³Π_u

C_∞v

332

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

333

BC⁺

boron monocarbide cation

³Σ

C_∞v

334

BC⁺

boron monocarbide cation

¹Σ

C_∞v

335

AlC

Aluminum carbide

⁴Σ

C_∞v

336

BSi

Boron silicide

⁴Σ

C_∞v

337

BSi

Boron silicide

²Σ

C_∞v

338

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

339

C₂

Carbon diatomic

³Π_u

D_∞h

340

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

341

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

342

C₂⁺

carbon diatomic cation

²Π

D_∞h

343

SiC

silicon monocarbide

³Σ

C_∞v

344

SiC

silicon monocarbide

¹Σ

C_∞v

345

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

346

SiC⁺

silicon monocarbide cation

²Π

C_∞v

347

Si₂

Silicon diatomic

³Σ_g

D_∞h

348

Si₂

Silicon diatomic

¹Σ_g

D_∞h

349

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

350

Si₂⁺

silcon diatomic cation

²Π

D_∞h

351

GeC

Germanium monocarbide

¹Σ

C_∞v

352

GeC

Germanium monocarbide

353

SiGe

Silicon Germanium

354

Ge₂

Germanium diatomic

³Σ_g

D_∞h

355

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

356

C₂H

Ethynyl radical

²Σ

C_∞v

357

C₂H^-

Ethynyl anion

¹Σ

C_∞v

358

C₂H⁺

Ethynyl cation

³Π

C_∞v

359

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

360

C₂H₂

Acetylene

¹Σ_g

D_∞h

361

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

362

C₂H₂⁺

acetylene cation

363

CCH₂

vinylidene

¹A₁

C_2v

364

CCH₂

vinylidene

³B₂

C_2v

365

H₂CC^-

vinylidene anion

366

HCCH^-

acetylene anion

367

HCCH^-

acetylene anion

368

Si₂H₂

disilyne

369

Si₂H₂

disilyne

370

Si₂H₂

disilyne

371

Si₂H₂

disilyne

372

CH₃Li

methyl lithium

¹A₁

C_3v

373

CH₂BH

methyleneborane

¹A₁

C_2v

374

C₂H₃

vinyl

²A^'

C_s

375

C₂H₃^-

vinyl anion

¹A^'

C_s

376

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

377

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

378

C₂H₄

Ethylene

¹A_g

D_2h

379

C₂H₄^-

Ethylene anion

²B_2g

D_2h

380

C₂H₄^-

Ethylene anion

²A_g

C_2h

381

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

382

C₂H₄⁺

Ethylene cation

²B₃

D₂

383

CH₃CH

methylmethylene

³A^"

C_s

384

CH₂SiH₂

silaethylene

¹A₁

C_2v

385

Si₂H₄

Disilene

386

Si₂H₄

Disilene

387

Si₂H₄

Disilene

388

CH₃BH₂

methylborane

¹A^'

C_s

389

C₂H₅

Ethyl radical

²A^'

C_s

390

C₂H₅^-

Ethyl anion

¹A^'

C_s

391

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

392

C₂H₆

Ethane

¹A_1g

D_3d

393

C₂H₆

Ethane

¹A₁^'

D_3h

394

C₂H₆⁺

ethane cation

²B_g

C_2h

395

C₂H₆⁺

ethane cation

²A_g

C_i

396

CH₃SiH₃

methyl silane

¹A₁

C₃

397

Si₂H₆

disilane

¹E_u

D_3d

398

GeH₃CH₃

methyl germane

¹A₁

C_3v

399

C₂H₇⁺

Ethane, protonated

¹A

C₂

400

LiN

Lithium Nitride

³Σ

C_∞v

401

LiN

Lithium Nitride

¹Σ

C_∞v

402

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

403

LiP

Lithium monophosphide

404

LiP

Lithium monophosphide

405

BeN

Beryllium mononitride

⁴Σ

C_∞v

406

BeN

Beryllium mononitride

²Π

C_∞v

407

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

408

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

409

MgN

Magnesium Nitride

410

MgN

Magnesium Nitride

411

BN^-

boron nitride anion

²Σ

C_∞v

412

AlN^-

aluminum mononitride anion

²Σ

C_∞v

413

AlN⁺

aluminum mononitride cation

²Π

C_∞v

414

Boron monophosphide

³Π

C_∞v

415

Boron monophosphide

¹Σ

C_∞v

416

AlP

Aluminum monophosphide

³Σ

C_∞v

417

AlP

Aluminum monophosphide

³Π

C_∞v

418

AlP

Aluminum monophosphide

¹Σ

C_∞v

419

GaN

Gallium mononitride

³Π

C_∞v

420

GaN

Gallium mononitride

¹Σ

C_∞v

421

GaP

Gallium monophosphide

³Σ

C_∞v

422

GaP

Gallium monophosphide

¹Σ

C_∞v

423

GaAs

Gallium arsenide

³Π

424

GaAs

Gallium arsenide

¹Σ

425

boron nitride

³Π

C_∞v

426

boron nitride

¹Σ

C_∞v

427

BN⁺

boron nitride cation

²Π

C_∞v

428

AlN

Aluminum nitride

³Π_i

C_∞v

429

AlN

Aluminum nitride

¹Σ

C_∞v

430

Cyano radical

²Σ

C_∞v

431

CN^-

cyanide anion

¹Σ

C_∞v

432

CN⁺

Cyano cation

¹Σ

C_∞v

433

Carbon monophosphide

²Σ

C_∞v

434

CP^-

carbon monophosphide anion

¹Σ

C_∞v

435

CP⁺

carbon monophosphide cation

³Σ

C_∞v

436

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

437

SiN

Silicon nitride

²Σ

C_∞v

438

SiN^-

silicon mononitride anion

¹Σ

C_∞v

439

SiN⁺

silicon mononitride cation

³Π

C_∞v

440

SiP

Silicon monophosphide

²Π

C_∞v

441

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

442

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

443

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

444

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

445

N₂

Nitrogen diatomic

446

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

447

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

448

Phosphorus mononitride

¹Σ

C_∞v

449

PN^-

phosphorus nitride anion

²Π

C_∞v

450

PN⁺

phosphorus nitride cation

²Π

C_∞v

451

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

452

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

453

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

454

AsN

Arsenic mononitride

¹Σ

C_∞v

455

AsP

Arsenic monophosphide

¹Σ

C_∞v

456

As₂

Arsenic diatomic

¹Σ_g

D_∞h

457

HNB

hydrogen nitrogen boron

²Σ

C_∞v

458

HNC

hydrogen isocyanide

¹Σ

C_∞v

459

HCN

Hydrogen cyanide

¹Σ

C_∞v

460

HCN^-

Hydrogen cyanide anion

²A^'

C_s

461

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

462

HNC⁺

hydrogen isocyanide cation

463

HCP

Phosphaethyne

¹Σ

C_∞v

464

HCP⁺

Phosphaethyne cation

465

NNH

Dinitrogen monohydride

²A^'

C_s

466

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

467

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

468

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

469

LiNH₂

lithium amide

470

HBNH

Boranimine

¹Σ

C_∞v

471

CNH₂

Aminomethylidyne radical

²B₂

C_2v

472

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

473

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

474

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

475

HCNH

methyleneazane

²A^'

CS cis

476

HCNH

methyleneazane

²A^'

CS trans

477

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

478

H₂NN

Isodiazene

479

N₂H₂

(E)-diazene

¹A_g

C_2h

480

N₂H₂

(Z)-Diazene

¹A₁

C_2v

481

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

482

CH₂NH

Methanimine

¹A^'

C_s

483

CH₂NH⁺

Methanimine cation

484

CHNH₂

aminomethylene

485

CHNH₂⁺

Aminocarbene cation

486

CH₂PH

Phosphaethene

¹A^'

C_s

487

BH₂NH₂

Boranamine

488

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

489

N₂H₄

Hydrazine

¹A

C₂

490

N₂H₄⁺

hydrazine cation

²A_G

C_2h

491

P₂H₄

Diphosphine

¹A

C₂

492

CH₃NH₂

methyl amine

¹A^'

C_s

493

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

494

CH₃PH₂

Methyl phosphine

¹A^'

C_s

495

SiH₃NH₂

Silane, amino

496

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

497

BH₃PH₃

borane phosphine

498

BH₃NH₃

borane ammonia

¹A₁

C_3v

499

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

500

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

501

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

502

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

503

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

504

N₂H₇⁺

ammonia ammonium dimer

505

LiO

lithium oxide

²Σ

C_∞v

506

LiO^-

lithium oxide anion

¹Σ

C_∞v

507

LiO^-

lithium oxide anion

³Σ

C_∞v

508

LiO⁺

lithium oxide cation

³Σ

C_∞v

509

LiO⁺

lithium oxide cation

¹Σ

C_∞v

510

LiS

Lithium monosulfide

²Π

C_∞v

511

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

512

NaO

sodium monoxide

²Σ

C_∞v

513

NaO^-

sodium oxide anion

¹Σ

C_∞v

514

NaO⁺

sodium oxide cation

³Σ

C_∞v

515

NaS

Sodium sulfide

²Π

C_∞v

516

LiSe

Lithium monoselenide

517

BeO

beryllium oxide

¹Σ

C_∞v

518

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

519

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

520

BeS

beryllium sulfide

¹Σ

C_∞v

521

MgO

magnesium oxide

¹Σ⁺

C_∞v

522

MgO^-

magnesium oxide anion

²Σ

C_∞v

523

MgO⁺

magnesium oxide cation

²Π

C_∞v

524

CaO

Calcium monoxide

¹Σ

C_∞v

525

MgS

magnesium sulfide

¹Σ

C_∞v

526

MgS^-

magnesium sulfide anion

²Σ

C_∞v

527

MgS⁺

magnesium sulfide cation

²Π

C_∞v

528

CaS

Calcium sulfide

¹Σ

C_∞v

529

ZnO

zinc monoxide

¹Σ

C_∞v

530

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

531

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

532

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

533

boron monoxide

²Σ

C_∞v

534

BO^-

boron monoxide anion

¹Σ

C_∞v

535

AlO

Aluminum monoxide

²Σ

C_∞v

536

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

537

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

538

boron sulfide

²Σ

C_∞v

539

BS^-

boron monosulfide anion

¹Σ

C_∞v

540

BS⁺

boron monosulfide cation

¹Σ

C_∞v

541

AlS

Aluminum sulfide

²Σ

C_∞v

542

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

543

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

544

ScO

Scandium monoxide

²Σ

C_∞v

545

GaO

Gallium monoxide

²Σ

C_∞v

546

GaS

Gallium monosulfide

547

BO⁺

boron monoxide cation

¹Σ

C_∞v

548

Carbon monoxide

¹Σ

C_∞v

549

Carbon monoxide

³Π

C_∞v

550

CO^-

carbon monoxide anion

²Π

C_∞v

551

CO⁺

carbon monoxide cation

²Σ

C_∞v

552

carbon monosulfide

¹Σ

C_∞v

553

CS^-

carbon monosulfide anion

²Π

C_∞v

554

CS⁺

carbon monosulfide cation

²Σ

C_∞v

555

SiO

Silicon monoxide

¹Σ

C_∞v

556

SiO^-

silicon monoxide anion

²Π

C_∞v

557

SiO⁺

silicon monoxide cation

²Σ

C_∞v

558

SiS

silicon monosulfide

¹Σ

C_∞v

559

SiS^-

silicon monosulfide anion

²Π

C_∞v

560

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

561

TiO

Titanium monoxide

³Δ

C_∞v

562

CSe

Carbon monoselenide

¹Σ

C_∞v

563

CSe^-

Carbon monoselenide anion

²Π

C_∞v

564

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

565

GeO

Germanium monoxide

¹Σ

C_∞v

566

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

567

GeS

Germanium monosulfide

¹Σ

C_∞v

568

SiSe

Silicon Monoselenide

569

SiSe⁺

Silicon Monoselenide cation

570

GeSe

Germanium monoselenide

571

Nitric oxide

²Π

C_∞v

572

NO^-

nitric oxide anion

³Σ

C_∞v

573

NO^-

nitric oxide anion

¹Δ

C_∞v

574

NO⁺

nitric oxide cation

¹Σ

C_∞v

575

Mononitrogen monosulfide

²Π

C_∞v

576

NS^-

nitrogen sulfide anion

³Σ

C_∞v

577

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

578

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

579

Phosphorus monoxide

²Π

C_∞v

580

PO^-

phosphorus monoxide anion

³Σ

C_∞v

581

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

582

phosphorus sulfide

²Σ

C_∞v

583

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

584

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

585

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

586

Vanadium monoxide

⁴Σ^-

587

AsO

Arsenic monoxide

²Π

C_∞v

588

NSe

Nitrogen monoselenide

²Π

C_∞v

589

AsS

Arsenic monosulfide

²Π

C_∞v

590

PSe

Phosphorus monoselenide

²Π

C_∞v

591

AsSe

Arsenic monoselenide

²Π

C_∞v

592

O₂

Oxygen diatomic

³Σ_g

D_∞h

593

O₂

Oxygen diatomic

¹Δ_g

D_∞h

594

O₂^-

oxygen diatomic anion

²Π

D_∞h

595

O₂^--

dioxygen dianion

596

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

597

Sulfur monoxide

³Σ

C_∞v

598

Sulfur monoxide

¹Σ

C_∞v

599

SO^-

sulfur monoxide anion

²Π

C_∞v

600

SO⁺

sulfur monoxide cation

²Π

C_∞v

601

S₂

Sulfur diatomic

³Σ_g

D_∞h

602

S₂

Sulfur diatomic

¹Σ

D_∞h

603

S₂^-

sulfur diatomic anion

²Π

D_∞h

604

S₂⁺

sulfur diatomic cation

²Π

D_∞h

605

SeO

Selenium monoxide

³Σ

C_∞v

606

SeO

Selenium monoxide

¹?

C_∞v

607

SeO^-

selenium monoxide anion

²Π

C_∞v

608

SeO⁺

selenium monoxide cation

²Π

C_∞v

609

SeS

Selenium monosulfide

³Σ

C_∞v

610

SeS^-

selenium monosulfide anion

²Π

C_∞v

611

SeS⁺

selenium monosulfide cation

²Π

C_∞v

612

Se₂

Selenium diatomic

³Σ_g

D_∞h

613

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

614

Se₂^-

selenium diatomic anion

²Π

D_∞h

615

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

616

LiOH

lithium hydroxide

¹Σ

C_∞v

617

BeOH

beryllium monohydroxide

²A^'

C_s

618

BeOH

beryllium monohydroxide

²Σ

C_∞v

619

HBO

Boron hydride oxide

¹Σ

C_∞v

620

HBS

hydrogen boron sulfide

¹Σ

C_∞v

621

COH

Hydroxymethylidyne

622

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

623

HCO

Formyl radical

²A^'

C_s

624

HCO^-

formyl anion

¹A^'

C_s

625

HCO⁺

Formyl cation

¹Σ

C_∞v

626

HCS

Thioformyl radical

²A^'

C_s

627

HCS^-

Thioformyl anion

¹A^'

C_s

628

HCS^-

Thioformyl anion

³A^"

C_s

629

HCS⁺

Thioformyl cation

¹Σ

C_∞v

630

HNO

Nitrosyl hydride

¹A^'

C_s

631

HNO^-

Nitrosyl hydride anion

²A^"

C_s

632

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

633

NOH

Hydroxyimidogen

³A^"

C_s

634

NOH⁺

O-protonated nitric oxide

²A^'

C_s

635

HNS

Sulfur imide

¹A^'

C_s

636

HNS^-

Sulfur imide anion

²A

C_s

637

HO₂

Hydroperoxy radical

²A^"

C_s

638

HO₂^-

Hydroperoxy anion

¹A^'

C_s

639

HO₂⁺

Hydroperoxy cation

³A^"

C_s

640

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

641

HSO⁺

Sulfur Monoxide, S-protonated

642

SOH

Sulfur Hydroxide

643

SOH⁺

Sulfur Monoxide, protonated

644

HS₂

Thiosulfeno radical

²A^"

C_s

645

H₂CO

Formaldehyde

¹A₁

C_2v

646

H₂CO^-

formaldehyde anion

²A^'

C_s

647

H₂CO^-

formaldehyde anion

648

H₂CO⁺

formaldehyde cation

²B₂

C_2v

649

HOCH

hydroxycarbene

¹A^'

CS trans

650

HOCH

hydroxycarbene

¹A^'

CS cis

651

H₂CS

Thioformaldehyde

¹A₁

C_2v

652

H₂CS^-

thioformaldehyde anion

653

H₂CS^-

thioformaldehyde anion

654

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

655

H₂CSe

Selenoformaldehyde

656

H₂NO

nitroxide

²B₁

C_2v

657

H₂O₂

Hydrogen peroxide

¹A

C₂

658

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

659

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

660

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

661

H₂OO

water oxide

662

HOSH

hydrogen thioperoxide

663

H₂S₂

Disulfane

¹A

C₂

664

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

665

H₂Se₂

hydrogen diselenide

666

CH₂OH

Hydroxymethyl radical

²A

C₁

667

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

668

CH₃O

Methoxy radical

²A^'

C₁

669

CH₃O^-

methoxy anion

¹A₁

C_3v

670

CH₃O⁺

Methoxy cation

³A₁

C_3v

671

CH₃S

thiomethoxy

²A^'

C_3v

672

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

673

NH₂OH

hydroxylamine

¹A^'

C_s

674

NH₂OH⁺

Hydroxylamine cation

675

NH₃O

Ammonia Oxide

¹A₁

C_3v

676

H₂POH

Phosphinous acid

¹A₁^'

CS trans

677

H₂POH

Phosphinous acid

¹A₁^'

CS cis

678

H₃PO

Phosphine oxide

¹A₁

C_3v

679

NH₂SH

Thiohydroxylamine

680

NH₂SH

Thiohydroxylamine

681

NH₃S

sulfidoazane

682

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

683

CH₃OH

Methyl alcohol

¹A^'

C_s

684

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

685

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

686

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

687

CH₃OH⁺

Methyl alcohol cation

²A

C₁

688

CH₃SH

Methanethiol

¹A^'

C_s

689

CH₃SH⁺

Methanethiol cation

²A^"

C_s

690

SiH₃OH

silanol

691

CH₃SeH

Methane selenol

¹A^'

C_s

692

NH₂OH₂⁺

protonated hydroxylamine

693

NH₃OH⁺

N-protonated hydroxylamine

694

H₂OH₂O

water dimer

¹A^'

C_s

695

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

696

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

697

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

698

LiF

lithium fluoride

¹Σ

C_∞v

699

LiCl

lithium chloride

¹Σ

C_∞v

700

LiCl^-

lithium chloride anion

²Σ

C_∞v

701

LiCl⁺

lithium chloride cation

²Π

C_∞v

702

NaF

sodium fluoride

¹Σ

C_∞v

703

NaF^-

sodium fluoride anion

²Σ

C_∞v

704

NaF⁺

sodium fluoride cation

²Σ

C_∞v

705

NaCl

Sodium Chloride

¹Σ

C_∞v

706

NaCl^-

sodium chloride anion

²Σ

C_∞v

707

NaCl⁺

sodium chloride cation

²Π

C_∞v

708

LiBr

Lithium Bromide

¹Σ

C_∞v

709

LiBr^-

lithium bromide anion

²Σ

C_∞v

710

LiBr⁺

lithium bromide cation

²Π

C_∞v

711

NaBr

Sodium Bromide

¹Σ

C_∞v

712

NaBr^-

sodium bromide anion

²Σ

C_∞v

713

NaBr⁺

sodium bromide cation

²Π

C_∞v

714

LiF^-

lithium fluoride anion

²Σ

C_∞v

715

LiF⁺

lithium fluoride cation

²Π

C_∞v

716

BeF

Beryllium monofluoride

²Σ

C_∞v

717

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

718

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

719

BeCl

beryllium monochloride

²Σ

C_∞v

720

MgF

Magnesium monofluoride

²Σ

C_∞v

721

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

722

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

723

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

724

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

725

TiCl

Titanium Monochloride

⁴Σ

C_∞v

726

ZnF

Zinc monofluoride

²Σ

C_∞v

727

CaBr

Calcium monobromide

728

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

729

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

730

Boron monofluoride

¹Σ

C_∞v

731

BF^-

Boron monofluoride anion

²Π

C_∞v

732

BF⁺

Boron monofluoride cation

²Σ

C_∞v

733

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

734

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

735

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

736

BCl

boron monochloride

¹Σ

C_∞v

737

BCl^-

boron monochloride anion

²Π

C_∞v

738

BCl⁺

boron monochloride cation

²Σ

C_∞v

739

AlCl

Aluminum monochloride

¹Σ

C_∞v

740

AlCl^-

aluminum monochloride anion

²Π

C_∞v

741

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

742

ScF

Scandium monofluoride

¹Σ

C_∞v

743

BBr

Boron monobromide

¹Σ

C_∞v

744

GaF

Gallium monofluoride

¹Σ

C_∞v

745

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

746

AlBr

Aluminum monobromide

747

GaCl

Gallium monochloride

¹Σ_G

C_∞v

748

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

749

GaBr

Gallium monobromide

750

Fluoromethylidyne

²Π

C_∞v

751

CF^-

carbon monofluoride anion

³Σ

C_∞v

752

CF^-

carbon monofluoride anion

¹Σ

C_∞v

753

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

754

CCl

carbon monochloride

²Π

C_∞v

755

CCl^-

carbon monochloride anion

³Σ

C_∞v

756

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

757

SiF

silicon monofluoride

²Π

C_∞v

758

SiF^-

silicon monofluoride anion

³Σ

C_∞v

759

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

760

SiCl

Clorosilylidyne

²Π

C_∞v

761

SiCl^-

silicon monochloride anion

³Σ

C_∞v

762

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

763

CBr

Carbon monobromide

²Π

C_∞v

764

GeF

Germanium monofluoride

²Π

C_∞v

765

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

766

GeCl

Germanium monochloride

²Π

C_∞v

767

GeCl⁺

Germanium monochloride cation

768

SiBr

Silicon monobromide

²Π

C_∞v

769

SiBr⁺

Silicon monobromide cation

770

nitrogen fluoride

³Σ

C_∞v

771

nitrogen fluoride

¹Σ

C_∞v

772

NF^-

nitrogen monofluorine anion

²Π

C_∞v

773

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

774

NCl

nitrogen monochloride

³Σ

C_∞v

775

NCl

nitrogen monochloride

¹Σ

C_∞v

776

NCl^-

nitrogen monochloride anion

²Π

C_∞v

777

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

778

phosphorus monofluoride

³Σ

C_∞v

779

phosphorus monofluoride

¹Δ

C_∞v

780

PF^-

phosphorus monofluoride anion

²Π

C_∞v

781

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

782

PCl

phosphorus chloride

³Σ

C_∞v

783

PCl

phosphorus chloride

¹Σ

C_∞v

784

PCl^-

phosphorus monochloride anion

²Π

C_∞v

785

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

786

AsF

Arsenic monofluoride

³Σ

C_∞v

787

AsF

Arsenic monofluoride

¹Δ

C_∞v

788

NBr

nitrogen monobromide

³Σ^-

C_∞v

789

AsCl

Arsenic monochloride

³Σ

C_∞v

790

PBr

Phosphorus monobromide

791

Oxygen monofluoride

²Π

C_∞v

792

FO^-

flourine oxide anion

¹Σ

C_∞v

793

FO⁺

fluorine monoxide cation

³Σ

C_∞v

794

ClO

Monochlorine monoxide

²Π

C_∞v

795

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

796

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

797

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

798

Monosulfur monofluoride

²Π

C_∞v

799

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

800

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

801

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

802

SCl

sulfur monochloride

²Π

C_∞v

803

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

804

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

805

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

806

BrO

Bromine monoxide

²Π

C_∞v

807

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

808

BrO⁺

Bromine monoxide cation

809

SeF

Selenium monofluoride

²Π

C_∞v

810

SBr

Sulfur monobromide radical

811

SBr⁺

Sulfur monobromide cation

812

SeCl

Selenium monochloride

²Π

C_∞v

813

SeBr

Selenium monobromide

814

BrCl

Bromine monochloride

¹Σ

C_∞v

815

F₂

Fluorine diatomic

¹Σ_g

D_∞h

816

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

817

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

818

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

819

ClF^-

clorine monofluoride anion

²Σ

C_∞v

820

ClF⁺

clorine monofluoride cation

²Π

C_∞v

821

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

822

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

823

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

824

BrF

Bromine monofluoride

¹Σ

C_∞v

825

BrF^-

bromine fluoride anion

²Σ

C_∞v

826

BrF⁺

bromine fluoride cation

²Π

C_∞v

827

BrCl^-

bromine chloride anion

²Σ

C_∞v

828

BrCl⁺

bromine chloride cation

²Π

C_∞v

829

Br₂

Bromine diatomic

¹Σ_g

D_∞h

830

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

831

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

832

HCF

Fluoromethylene

¹A^'

C_s

833

HCF

Fluoromethylene

³A^"

C_s

834

HCCl

Chloromethylene

¹A^'

C_s

835

HCCl

Chloromethylene

³A^"

C_s

836

HSiF

fluorosilylene

837

HSiCl

Chlorosilylene

838

HSiBr

monobromosilylene

839

CHBr

bromomethylene

¹A^'

C_s

840

CHBr

bromomethylene

³A^"

C_s

841

HOF

Hypofluorous acid

¹A^'

C_s

842

DOCl

Hypochlorous acid-d

¹A^'

C_s

843

HOCl

hypochlorous acid

¹A^'

C_s

844

HOCl⁺

hypochlorous acid cation

845

HOBr

Hypobromous acid

¹A^'

C_s

846

HOBr⁺

Hypobromous acid cation

²A^"

C_s

847

F₂H⁺

Fluorine, protonated

¹A^'

C_s

848

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

849

ClFH⁺

Chlorine fluoride, F-protonated

850

FClH⁺

Chlorine fluoride, Cl-protonated

851

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

852

CH₂Br

bromomethyl radical

²A^'

C_s

853

CH₂Br

bromomethyl radical

854

CH₂F

fluoromethyl radical

²A

C_s

855

CH₂F⁺

fluoromethyl cation

856

CH₂Cl⁺

chloromethyl cation

857

CH₂Cl

chloromethyl radical

²A^'

C_s

858

CH₂Cl

chloromethyl radical

²B₁

C_2v

859

NH₂F

monofluoroamine

¹A^'

C_s

860

NH₂Cl

chloramine

¹A^'

C_s

861

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

862

CH₃F⁺

methyl fluoride cation

863

CD₃F

methylfluoride-d3

¹A₁

C_3v

864

CH₃F

Methyl fluoride

¹A₁

C_3v

865

CD₃Cl

methyl chloride d3

¹A₁

C_3v

866

CH₃Cl

Methyl chloride

¹A₁

C_3v

867

CH₃Cl⁺

Methyl chloride cation

868

SiH₃F

monofluorosilane

¹A₁

C_3v

869

SiH₃Cl

chlorosilane

¹A₁

C₁

870

CH₃Br

methyl bromide

¹A₁

C_3v

871

GeH₃F

monofluorogermane

872

GeH₃Cl

monochlorogermane

873

SiH₃Br

bromosilane

¹A₁

C_3v

874

NH₃Cl⁺

protonated monochloroammonia

875

CH₃ClH⁺

methyl chloride, protonated

876

NH₄Cl

Ammonium chloride

877

LiNe⁺

Lithium Neon cation

878

Ne₂

Neon diatomic

¹Σ_g

D_∞h

879

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

880

Ar₂

Argon diatomic

¹S_g

D_∞h

881

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

882

Li₃

Lithium trimer

²B₂

C_2v

883

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

884

C₃

carbon trimer

¹Σ_g

D_∞h

885

C₃

carbon trimer

¹A₁

C_2v

886

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

887

SiC₂

Silicon dicarbide

888

C₃H₃

cyclopropenyl radical

²A^'

C_s

889

C₃H₃

Propargyl radical

²B₁

C_s

890

C₃H₃^-

Propargyl anion

¹A^'

C_s

891

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

892

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

893

C₃H₄

cyclopropene

¹A₁

C_2v

894

CH₂CCH₂

allene

¹A₁

D_2d

895

CH₃CCH

propyne

¹A^'

C_3v

896

C₃H₅

Allyl radical

²A₂

C_2v

897

C₃H₅⁺

Allyl cation

¹A₁

C_2v

898

CH₃CHCH

1-propenyl radical

²A^'

C_s

899

C₃H₆

Cyclopropane

¹A₁^'

D_3h

900

CH₂CHCH₃

Propene

¹A^'

C_s

901

C₃H₇

n-Propyl radical

²A^"

C₁

902

C₃H₇⁺

cyclopropane, protonated

903

CH₃CHCH₃

Isopropyl radical

²A

C₂

904

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

905

C₃H₈

Propane

¹A₁

C_2v

906

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

907

Si₃H₈

trisilane

908

LiCN

lithium cyanide

¹Σ

C*V LiCN

909

NaCN

Sodium Cyanide

¹Σ

C_∞v

910

NaCN

Sodium Cyanide

¹A

C_s

911

NaCN

Sodium Cyanide

¹Σ

C_∞v

912

ZnCN

Zinc monocyanide

²Σ

C_∞v

913

ZnNC

Zinc isocyanide

²Σ

C_∞v

914

AlCN

Aluminum monocyanide

915

AlNC

Aluminum isocyanide

916

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

917

CNN

Diazocarbene

918

NCN

Cyanoimidogen

³Σ_g

D_∞h

919

NCN

Cyanoimidogen

¹Σ_g

D_∞h

920

N₃

azide radical

²Π_g

D_∞h

921

N₃^-

azide anion

¹Σ_G

D_∞h

922

N₃⁺

azide cation

³Σ_g

D_∞h

923

N₃⁺

azide cation

³Σ

C_∞v

924

HCCN

cyanomethylene

³A^"

C_s

925

HCCN

cyanomethylene

³Σ

C_∞v

926

HCCN

cyanomethylene

927

HN₃

hydrogen azide

¹A^'

C_s

928

HN₃⁺

Hydrazoic acid cation

929

HNCNH

diiminomethane

¹A

C₂

930

CH₂N₂

diazirine

¹A₁

C_2v

931

CH₂NN

diazomethane

¹A₁

C_2v

932

NH₂CN

cyanamide

¹A^'

C_s

933

NH₂CN

cyanamide

¹A₁

C_2v

934

HNNNH⁺

1,2-Triazadienium

935

NH₂NN⁺

hydrazoic acid, protonated

936

CH₃CN

Acetonitrile

¹A₁

C_3v

937

CH₃CN^-

acetonitrile anion

²E

C_3v

938

CH₃CN^-

acetonitrile anion

²A^'

C_s

939

CH₃CN⁺

Acetonitrile cation

²E

C_3v

940

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

941

CH₃NC

methyl isocyanide

¹A₁

C_3v

942

CHNCH₂

2H-Azirine

943

CHNHCH

1H-Azirine

944

H₂CCNH

Ethenimine

945

H₂CNCH

methyleneaminomethylene

946

HCCNH₂

Ethynamine

947

HCNCH₂⁺

2H-Azirine cation

948

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

949

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

950

NH₂CNH⁺

cyanamide, cn protonated

951

NH₃CN⁺

cyanamide, amine protonated

952

CH₂CHNH

vinylazine

²A^"

CS cis

953

CH₂CHNH

vinylazine

²A^"

CS trans

954

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

955

NHCHNH₂

aminomethanimine

¹A

C₁

956

C₂H₅N

Aziridine

¹A^'

C₁

957

CH₂CHNH₂

aminoethene

¹A

C₁

958

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

959

CH₃CHNH

ethanimine

¹A^'

CS NH up

960

CH₃CHNH

ethanimine

¹A^'

CS NH down

961

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

962

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

963

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

964

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

965

CH₃CH₂NH₂

Ethylamine

966

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

967

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

968

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

969

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

970

Li₂O

dilithium oxide

¹Σ_g

D_∞h

971

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

972

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

973

Li₂S

dilithium sulfide

¹A₁

C_2v

974

Na₂O

disodium monoxide

¹Σ_g

Linear

975

Na₂O

disodium monoxide

¹A₁

C_2v

976

Na₂S

Sodium sulfide

977

Na₂S

Sodium sulfide

978

LiO₂

Lithium dioxide

979

NaO₂

Sodium superoxide

980

CCO

Dicarbon monoxide

³Σ

C_∞v

981

CCO

Dicarbon monoxide

¹Π

C_∞v

982

CNO^-

fulminate

¹Σ

C_∞v

983

NCO

isocyanato radical

²Π

C_∞v

984

NCO^-

cyanate

¹Σ

C_∞v

985

SCN

thiocyanato radical

²Π

C_∞v

986

SCN^-

thiocyanide anion

¹Σ

C_∞v

987

BO₂

Boron dioxide

²A^'

D_∞h

988

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

989

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

990

N₂O

Nitrous oxide

¹Σ

C_∞v

991

N₂O^-

Nitrous oxide anion

²A^'

C_s

992

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

993

NNS

Nitrogen sulfide

¹Σ

C_∞v

994

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

995

CO₂

Carbon dioxide

¹Σ_g

D_∞h

996

CO₂^-

Carbon dioxide anion

²A₁

C_2v

997

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

998

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

999

OCS

Carbonyl sulfide

¹Σ

C_∞v

1000

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1001

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1002

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1003

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1004

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1005

TiO₂

Titanium dioxide

¹A₁

C_2v

1006

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1007

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1008

OCSe

Carbonyl selenide

¹Σ

C_∞v

1009

SCSe

Carbon sulfide selenide

1010

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1011

CSe₂

Carbon diselenide

¹A₁

D_∞h

1012

NO₂

Nitrogen dioxide

²A₁

C_2v

1013

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1014

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1015

NSO

sulfinyl amidogen

1016

PO₂

Phosphorus dioxide

²A₁

C_2v

1017

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1018

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1019

SNO

Nitrogen oxide sulfide

1020

AsO₂

Aresenic dioxide

²A₁

C_2v

1021

O₃

Ozone

¹A₁

C_s

1022

O₃^-

Ozone anion

²B₁

C_2v

1023

O₃⁺

Ozone cation

²A₁

C_2v

1024

SO₂

Sulfur dioxide

¹A₁

C_2v

1025

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1026

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1027

SSO

Disulfur monoxide

¹A^'

C_s

1028

S₃

Sulfur trimer

¹A₁

C_2v

1029

S₃

Sulfur trimer

1030

S₃^-

Sulfur trimer anion

²B₁

C_2v

1031

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1032

SeO₂

Selenium dioxide

¹A₁

C_2v

1033

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1034

HCCO

ketenyl radical

²Π

C_∞v

1035

HCCO

ketenyl radical

²A^"

C_s

1036

HCNO

fulminic acid

¹Σ

C_∞v

1037

HCNO

fulminic acid

¹A^'

C_s

1038

HNCO

Isocyanic acid

¹A^'

C_s

1039

HOCN

cyanic acid

¹A^'

C_s

1040

HNCS

Isothiocyanic acid

1041

HNCS

Isothiocyanic acid

1042

HSCN

thiocyanic acid

¹A^'

C_s

1043

HCO₂^-

formate anion

¹A₁

C_2v

1044

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1045

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1046

HCOO

formate neutral radical

²A^'

C_s

1047

HOCO

Hydrocarboxyl radical

¹A^'

cis

1048

HOCO

Hydrocarboxyl radical

¹A^'

trans

1049

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1050

HNO₂

Nitrous acid

¹A^'

C_s

1051

HNO₂⁺

nitrous acid cation

²A^'

C_s

1052

O₃H⁺

protonated ozone

¹A^'

C_s

1053

O₃H⁺

protonated ozone

1054

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1055

C₂H₂O

Oxirene

¹A₁

C_2v

1056

CH₂CO

Ketene

¹A₁

C_2v

1057

CH₂CO⁺

Ketene cation

²B₁

C_2v

1058

HCCOH

ethynol

¹A^'

C_s

1059

CH₂CS

Thioketene

1060

Be(OH)₂

Beryllium hydroxide

1061

Be(OH)₂

Beryllium hydroxide

1062

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1063

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1064

NH₂NO

Nitrosamide

¹A

C₁

1065

CH₂O₂

Dioxirane

¹A₁

C_2v

1066

H₂COO

Dioxymethyl radical

²A^'

C_s

1067

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1068

HCOOH

Formic acid

¹A^'

C_s

1069

HCOOH

Formic acid

1070

H₂O₃

Hydrogen trioxide

¹A

C₂

1071

HSSSH

trisulfane

¹A

C₂

1072

HSSSH

trisulfane

¹A^'

C_s

1073

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1074

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1075

BH₃CO

Borane carbonyl

¹A₁

C_3v

1076

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1077

CH₂CHO

Vinyloxy radical

²A^"

C_s

1078

CH₂COH⁺

ketene, protonated

1079

CH₃CO

Acetyl radical

²A^'

C_s

1080

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1081

CH₂NOH

formaldoxime

¹A^'

C_s

1082

CH₃NO

nitrosomethane

¹A^'

C_s

1083

CHONH₂

formamide

¹A^'

Planar

1084

CHONH₂

formamide

¹A

Non-Planar

1085

CNOH₃

1,2-oxaziridine

¹A

C₁

1086

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1087

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1088

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1089

CHSNH₂

thioformamide

1090

NHCHSH

Methanimidothioic acid

1091

CH₂OOH

CH2OOH radical

²A

C₁

1092

CH₃OO

methylperoxy radical

²A^"

C_s

1093

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1094

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1095

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1096

C₂H₄O⁺

ethylene oxide cation

1097

CH₂CHOH

ethenol

¹A^'

C_s

1098

CH₃CHO

Acetaldehyde

¹A^'

C_s

1099

CH₃CHO⁺

acetaldehyde cation

1100

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1101

C₂H₄S

Thiirane

¹A₁

C_2v

1102

CH₂CHSH

Ethenethiol

1103

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1104

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1105

NH₂CHOH⁺

Formamide, O-protonated

1106

CH₂(OH)₂

methanediol

¹A

C₂

1107

CH₃OOH

Methyl peroxide

¹A

C₁

1108

CH₃SSH

Hydrogen methyl disulfide

1109

HSCH₂SH

Methanedithiol

1110

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1111

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1112

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1113

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1114

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1115

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1116

CH₃OCH₂

methoxymethyl radical

²A

C₁

1117

NH₂CH₂OH

aminomethanol

1118

CH₃CH₂OH

Ethanol

¹A^'

C_s

1119

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1120

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1121

CH₃CH₂SH

ethanethiol

¹A

C₁

1122

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1123

CH₃SCH₃⁺

dimethyl sulfide cation

1124

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1125

CuF₂

Copper difluoride

²Π_g

D_∞h

1126

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1127

FCN

Cyanogen fluoride

¹Σ

C_∞v

1128

ClCN

chlorocyanogen

¹Σ

C_∞v

1129

BrCN

Cyanogen bromide

¹Σ

C_∞v

1130

FBO

Boron monofluoride monoxide

1131

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1132

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1133

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1134

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1135

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1136

BeBr₂

Beryllium bromide

1137

CaBr₂

Calcium dibromide

1138

FCO

Carbonyl fluoride

²A^'

C_s

1139

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1140

ClCO

carbonyl monochloride

²A^'

C_s

1141

BF₂

Boron difluoride radical

²A₁

C_2v

1142

FNO

Nitrosyl fluoride

¹A^'

C_s

1143

ClNO

Nitrosyl chloride

¹A^'

C_s

1144

FNS

Thionitrosyl fluoride

¹A^'

C_s

1145

FSN

Thiazyl fluoride

¹A^'

C_s

1146

OPCl

Phosphorus oxychloride

1147

BrNO

Nitrosyl bromide

¹A^'

C_s

1148

CF₂

Difluoromethylene

¹A₁

D_∞h

1149

CF₂

Difluoromethylene

³B₁

C_2v

1150

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1151

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1152

CFCl

chlorofluoromethylene

¹A^'

C_s

1153

SiF₂

Silicon difluoride

¹A₁

C_2v

1154

SiF₂

Silicon difluoride

³B₁

C_2v

1155

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1156

CCl₂

dichloromethylene

¹A₁

C_2v

1157

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1158

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1159

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1160

GeF₂

Germanium difluoride

¹A₁

C_2v

1161

GeCl₂

Germanium dichloride

¹A₁

C_2v

1162

CBr₂

dibromomethylene

¹A₁

C_2v

1163

CBr₂

dibromomethylene

³B₁

C_2v

1164

FOO

Dioxygen monofluoride radical

²A^"

C_s

1165

FOO⁺

Fluorine dioxide cation

1166

ClOO

chloroperoxy radical

²A^"

C_s

1167

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1168

OClO

Chlorine dioxide

²B₁

D_∞h

1169

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1170

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1171

ClSO

Sulfur chloride oxide

²A^"

C_s

1172

ClS₂

Sulfur chloride

²A^"

C_s

1173

BrOO

Bromine dioxide

1174

OBrO

Bromine dioxide radical

²B₁

C_2v

1175

NF₂

Difluoroamino radical

²B₁

C_2v

1176

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1177

PF₂

Phosphorus difluoride

1178

PF₂⁺

Phosphorus difluoride cation

1179

FClO

chlorosyl fluoride

¹A^'

C_s

1180

F₂O

Difluorine monoxide

¹A₁

C_2v

1181

ClOF

Chlorine hypofluorite

¹A^'

C_s

1182

SF₂

sulfur difluoride

¹A₁

C_2v

1183

SF₂^-

sulfur difluoride anion

²A^'

C_s

1184

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1185

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1186

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1187

SCl₂

Sulfur dichloride

¹A₁

C_2v

1188

SeF₂

Selenium difluoride

1189

BrOCl

Bromine hypochlorite

¹A^'

C_s

1190

SeCl₂

Selenium Dichloride

1191

SBr₂

Sulfur dibromide

1192

SeBr₂

Selenium dibromide

1193

BrOBr

Bromine oxide

¹A₁

C_2v

1194

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1195

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1196

Br₃^-

tribromide anion

1197

SFCl

Sulfur chloride fluoride

1198

HCCF

Fluoroacetylene

¹Σ

C_∞v

1199

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1200

HCCCl

Chloroacetylene

¹Σ

C_∞v

1201

HCCBr

bromoacetylene

¹Σ

C_∞v

1202

HFCO

formyl fluoride

¹A^'

C_s

1203

HFCO⁺

formyl fluoride cation

²A^'

C_s

1204

COHCl

Formyl chloride

¹A^'

C_s

1205

COHBr

Formyl bromide

¹A^'

C_s

1206

BHF₂

Difluoroborane

¹A₁

C_2v

1207

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1208

CHCl₂

dichloromethyl radical

²B₁

C_2v

1209

CHCl₂

dichloromethyl radical

²A^'

C_s

1210

CHF₂

difluoromethyl radical

²A

C_s

1211

CHF₂⁺

difluoromethyl cation

1212

CHFCl

Chlorofluoromethyl radical

1213

CHFCl⁺

Chlorofluoromethyl cation

1214

CHCl₂⁺

dichloromethyl cation

1215

CHBr₂

dibromomethyl radical

1216

HOClO

Chlorous acid

¹A

C₁

1217

NHF₂

difluoramine

1218

NHCl₂

dichloroamine

1219

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1220

CH₂FCl

fluorochloromethane

¹A^'

C_s

1221

SiH₂F₂

difluorosilane

1222

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1223

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1224

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1225

CH₂Br₂

dibromomethane

¹A₁

C_2v

1226

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1227

CH₃MgBr

Methyl Magnesium Bromide

1228

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1229

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1230

C₂H₃Br

vinyl bromide

¹A^'

C_s

1231

CH₂FOH

fluoromethanol

1232

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1233

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1234

CHClCH₃

1-chloroethyl radical

²A

C₁

1235

C₂H₅F

fluoroethane

¹A^'

C_s

1236

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1237

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1238

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1239

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1240

C₄

Carbon tetramer

³Σ_g

D_∞h

1241

C₄

Carbon tetramer

1242

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1243

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1244

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1245

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1246

C₄H₄

cyclobutadiene

¹A_g

D_2h

1247

C₄H₄

Tetrahedrane

1248

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1249

C₄H₆

1-Methylcyclopropene

¹A

C₁

1250

C₄H₆

Cyclobutene

¹A₁

C_2v

1251

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1252

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1253

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1254

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1255

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1256

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1257

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1258

C₄H₈

methylcyclopropane

¹A^'

C_s

1259

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1260

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1261

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1262

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1263

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1264

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1265

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1266

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1267

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1268

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1269

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1270

Li₃N

trilithium nitride

¹A^'

D_3h

1271

Li₃N

trilithium nitride

¹A₁

C_3v

1272

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1273

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1274

P₄

Phosphorus tetramer

¹A₁

T_d

1275

As₄

Arsenic tetramer

¹A₁

T_d

1276

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1277

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1278

H₂CNCN

cyanamide, methylene

1279

HNCCNH

Ethenediimine

1280

C₃H₃N

acrylonitrile

¹A^'

C_s

1281

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1282

CH₃N₃

methyl azide

¹A^'

C_s

1283

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1284

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1285

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1286

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1287

CH₅N₃

Guanidine

¹A

C₁

1288

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1289

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1290

H₂NCHCHNH₂

diaminoethylene

1291

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1292

CH₆N₃⁺

guanidinium

¹A₁

D₃

1293

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1294

CH₇N₃

triaminomethane

1295

C₄H₈

cyclobutane

¹A₁

D_2d

1296

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1297

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1298

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1299

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1300

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1301

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1302

N(SiH₃)₃

trisilylamine

1303

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1304

(CH₃)₃NH⁺

protonated trimethyl amine

1305

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1306

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1307

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1308

ONNO

NO dimer

¹A₁

cis C2V

1309

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1310

CO₃

Carbon trioxide

¹A₁

C_2v

1311

CO₃^--

carbonate

¹A₁^'

D_3h

1312

CS₃^--

Carbonotrithioate

1313

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1314

NO₃^-

nitrate anion

¹A₁^'

D_3h

1315

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1316

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1317

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1318

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1319

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1320

SO₃^--

Sulfate dianion

1321

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1322

SeO₃

selenium trioxide

¹A₁^'

D_3h

1323

S₄

Sulfur tetramer

1324

S₄

Sulfur tetramer

1325

S₄

Sulfur tetramer

1326

HCO₃^-

bicarbonate anion

1327

HNO₃

Nitric acid

¹A^'

C_s

1328

HSO₃

Hydroxysulfonyl radical

²A

C₁

1329

NH₂NO₂

nitramide

¹A^'

C_s

1330

C₃H₂O

Propadienal

1331

C₃H₂O

Propadienal

1332

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1333

H₂CO₃

Carbonic acid

¹A₁

C_2v

1334

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1335

H₂SO₃

Sulfurous acid

¹A^'

C_s

1336

C₂H₃NO

Nitrosoethylene

1337

CH₃NCO

methylisocyante

1338

HOCH₂CN

cyanomethanol

1339

CH₃COO^-

acetate anion

¹A^'

eclipsed

1340

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1341

CH₃ONO

Methyl nitrite

¹A^'

C₁

1342

NH₂COOH

Carbamic acid

¹A^'

C_s

1343

NH₂COOH

Carbamic acid

¹A

C₁

1344

H₃BO₃

Boric acid

¹A^'

C_3h

1345

H₃AlO₃

Aluminum hydroxide

1346

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1347

C₃H₄O

allenol

¹A^'

C_s

1348

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1349

CH₂CHCHO

Acrolein

¹A^'

C_s

1350

CH₂CHCHO

Acrolein

1351

NH₂CONH₂

Urea

¹A

C₂

1352

NH₂CONH₂

Urea

¹A^'

C_s

1353

NH₂CONH₂

Urea

¹A₁

C_2v

1354

NH₂CSNH₂

Thiourea

¹A

C₂

1355

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1356

CH₃COOH

Acetic acid

¹A^'

C_s

1357

CH₃OCHO

methyl formate

¹A^'

C_s

1358

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1359

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1360

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1361

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1362

CH₃C(OH)=NH

Ethaninidic acid

1363

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1364

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1365

CH₃CONH₂

Acetamide

¹A^'

C₁

1366

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1367

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1368

CH₃CSNH₂

Ethanethioamide

1369

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1370

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1371

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1372

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1373

C₃H₅OH

Cyclopropanol

¹A

C₁

1374

C₃H₆O

2-Propen-1-ol

¹A

C₁

1375

C₃H₆O

Acetone enol

¹A^'

C_s

1376

C₃H₆O

Oxetane

¹A₁

C_2v

1377

C₃H₆O

Oxetane

¹A^'

C_s

1378

C₃H₆O

Propylene oxide

¹A

C₁

1379

CH₃CH₂CHO

Propanal

¹A^'

C_s

1380

CH₃COCH₃

Acetone

¹A₁

C_2v

1381

CH₃COCH₃^-

acetone anion

²A^'

C_s

1382

C₃H₆S

Thietane

¹A^'

C_s

1383

C₃H₆S

Thiirane, methyl-

¹A

C₁

1384

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1385

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1386

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1387

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1388

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1389

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1390

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1391

C₃H₇OH

1-Propanol

¹A^'

C_s

1392

C₃H₇OH

1-Propanol

1393

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1394

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1395

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1396

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1397

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1398

Li₂F₂

Lithium fluoride dimer

1399

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1400

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1401

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1402

FNO₂

Nitryl fluoride

¹A₁

C_2v

1403

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1404

ClNO₂

Nitryl chloride

¹A₁

C_2v

1405

ClONO

chlorine nitrite

¹A^'

CS cis

1406

BrONO

Bromine nitrite

¹A^'

CS trans

1407

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1408

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1409

CF₂O

Carbonic difluoride

¹A₁

C_2v

1410

CF₂O⁺

Carbonic difluoride cation

1411

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1412

CCl₂O

Phosgene

¹A₁

C_2v

1413

Cl₂CS

Thiophosgene

¹A₁

C_2v

1414

COBr₂

Carbonic dibromide

¹A₁

C_2v

1415

BF₃

Borane, trifluoro-

¹A^'

D_3h

1416

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1417

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1418

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1419

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1420

BF₃⁺

boron trifluoride cation

1421

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1422

BClF₂

Chlorodifluoroborane

1423

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1424

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1425

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1426

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1427

BCl₃⁺

Boron Trichloride cation

1428

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1429

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1430

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1431

BBr₃

Boron tribromide

¹A₁^'

D_3h

1432

ClO₃^-

chlorate anion

¹A₁

C_3v

1433

CF₃

Trifluoromethyl radical

²A₁

C_3v

1434

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1435

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1436

CF₂Cl

difluorochloromethyl radical

1437

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1438

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1439

CFCl₂

dichlorofluoromethyl radical

1440

CCl₃

Trichloromethyl radical

²A₁

C₃

1441

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1442

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1443

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1444

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1445

CBr₃

tribromomethyl radical

1446

FOOF

Perfluoroperoxide

¹A

C₂

1447

ClO₂F

Chloryl fluoride

¹A^'

C_s

1448

F₂SO

Thionyl Fluoride

¹A^'

C_s

1449

ClOOCl

Dichlorine dioxide

¹A

C₂

1450

FSSF

Difluorodisulfane

¹A

C₂

1451

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1452

SOCl₂

thionyl chloride

¹A^'

C_s

1453

SSCl₂

Thiothionyl chloride

1454

SeOCl₂

selenium oxychloride

¹A^'

C_s

1455

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1456

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1457

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1458

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1459

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1460

NCl₃

nitrogen trichloride

¹A₁

C_3v

1461

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1462

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1463

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1464

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1465

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1466

ClSSCl

Disulfur dichloride

¹A

C₂

1467

SF₃

Sulfur trifluoride

²A^'

C_s

1468

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1469

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1470

BrF₃

Bromine trifluoride

¹A₁

C_2v

1471

HClO₃

Chloric Acid

¹A^'

C_s

1472

HClO₃

Chloric Acid

¹A

C₁

1473

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1474

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1475

SiHF₃

trifluorosilane

1476

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1477

CDCl₃

trichloromethane-d

¹A₁

C_3v

1478

CHCl₃

Chloroform

¹A₁

C_3v

1479

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1480

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1481

CHFClBr

fluorochlorobromomethane

¹A

C₁

1482

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1483

CHBr₂F

dibromofluoromethane

1484

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1485

CHBr₃

bromoform

¹A₁

C_3v

1486

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1487

AsF₃H⁺

Arsenic trifluoride, protonated

1488

C₂H₂F₂

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

¹A_g

C_2h

1489

C₂H₂F₂

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

¹A₁

C_2v

1490

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1491

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1492

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1493

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1494

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1495

CHClCHCl

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

¹A_g

C_2h

1496

CHClCHCl

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

¹A₁

C_2v

1497

CHBrCHBr

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

1498

CHBrCHBr

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

1499

CH₃COF

Acetyl fluoride

¹A^'

NULL

1500

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1501

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1502

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1503

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1504

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1505

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1506

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1507

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1508

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1509

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1510

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1511

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1512

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1513

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1514

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1515

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1516

CH₂CHCH₂F

Allyl Fluoride

1517

CH₂CHCH₂F

Allyl Fluoride

1518

CH₃CHCHF

trans-1-Fluoro-1-propene

1519

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1520

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1521

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1522

CH₂FCH₂OH

2-fluoroethanol

1523

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1524

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1525

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1526

CH₂FCH₂CH₃

1-Fluoropropane

1527

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1528

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1529

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1530

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1531

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1532

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1533

B₅H₉

pentaborane9

1534

C₅H₄

pentatetraene

1535

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1536

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1537

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1538

C₅H₆

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

¹A^'

C_s

1539

C₅H₆

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

¹A^'

C_s

1540

C₅H₆

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

¹A^'

C_s

1541

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1542

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1543

C₅H₆

Propellane

¹A₁

D_3h

1544

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1545

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1546

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1547

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1548

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1549

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1550

C₅H₈

1,4-Pentadiene

¹A

C₂

1551

C₅H₈

1-pentyne

¹A^'

C_s

1552

C₅H₈

2,3-Pentadiene

¹A

C₁

1553

C₅H₈

Bicyclo[1.1.1]pentane

1554

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1555

C₅H₈

Cyclopentene

¹A^'

C_s

1556

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1557

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1558

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1559

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1560

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1561

C₅H₁₀

Cyclopentane

¹A

C₁

1562

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1563

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1564

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1565

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1566

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1567

C₅H₁₂

Pentane

¹A₁

C_2v

1568

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1569

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1570

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1571

C₃H₂N₂

Malononitrile

¹A₁

C_s

1572

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1573

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1574

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1575

C₄H₄N

pyrrolide radical

²A₂

C_2v

1576

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1577

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1578

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1579

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1580

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1581

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1582

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1583

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1584

C₄H₅N

Pyrrole

¹A₁

C_2v

1585

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1586

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1587

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1588

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1589

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1590

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1591

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1592

C₅H₈

Spiropentane

¹A₁

D_2d

1593

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1594

C₄H₉N

Pyrrolidine

¹A^'

C_s

1595

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1596

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1597

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1598

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1599

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1600

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1601

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1602

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1603

B₂O₃

diboron trioxide

1604

B₂O₃

diboron trioxide

1605

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1606

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1607

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1608

PO₄^---

phosphate

¹A₁

T_d

1609

SO₄^--

sulfate

¹A₁

T_d

1610

HOONO₂

peroxy nitric acid

¹A

C₁

1611

HSO₄^-

bisulfate anion

¹A^'

C_s

1612

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1613

CHOCOOH

oxo acetic acid

¹A^'

C_s

1614

CHOOCHO

diformyl ether

1615

H₂SO₄

Sulfuric acid

¹A

C₁

1616

H₂SeO₄

Selenic acid

¹A

C₂

1617

C₃H₃NO

Isoxazole

¹A^'

C_s

1618

C₃H₃NO

Oxazole

¹A^'

C_s

1619

C₃H₃NS

Thiazole

1620

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1621

H₃PO₄

Phosphoric Acid

¹A

C₃

1622

C₄H₄O

Furan

¹A₁

C₂

1623

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1624

C₄H₄S

Thiophene

¹A₁

C_2v

1625

C₄H₄Se

selenophene

1626

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1627

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1628

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1629

C₃H₄O₂

propanedial

¹A

C₁

1630

C₃H₄O₂

propenalol

¹A^'

C_s

1631

HOCHCCHOH

allenediol

¹A

C₂

1632

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1633

C₂H₄O₃

trioxolane124

¹A

C₂

1634

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1635

CH₂CHCONH₂

Acrylamide

¹A

C_s

1636

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1637

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1638

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1639

H₂NCH₂COOH

Glycine

¹A^'

C_s

1640

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1641

C₄H₆O

cis-2-butenal

¹A

C_s

1642

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1643

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1644

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1645

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1646

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1647

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1648

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1649

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1650

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1651

CH₂CHSCHCH₂

Divinyl sulfide

1652

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1653

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1654

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1655

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1656

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1657

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1658

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1659

C₃H₇NO

dimethylformamide

¹A^'

C_s

1660

C₃H₇NO

Propanamide

¹A^'

C₁

1661

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1662

C₄H₈O

Cyclobutanol

¹A^'

C₁

1663

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1664

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1665

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1666

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1667

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1668

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1669

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1670

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1671

C₃H₈O₂

Propylene glycol

¹A

C₁

1672

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1673

C₄H₁₀O

1-Butanol

¹A^'

C_s

1674

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1675

C₄H₁₀O

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

¹A

C₁

1676

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1677

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1678

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1679

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1680

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1681

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1682

C₄H₉SH

1-Butanethiol

1683

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1684

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1685

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1686

FNO₃

Fluorine nitrate

¹A^'

C_s

1687

ClONO₂

Chlorine nitrate

¹A^'

C_s

1688

BrONO₂

Bromine nitrate

¹A^'

C_s

1689

ClO₄^-

perchlorate anion

¹A₁

T_d

1690

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1691

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1692

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1693

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1694

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1695

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1696

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1697

CF₄

Carbon tetrafluoride

¹A₁

T_d

1698

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1699

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1700

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1701

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1702

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1703

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1704

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1705

CCl₄

Carbon tetrachloride

¹A₁

T_d

1706

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1707

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1708

CBrCl₂F

bromodichlorofluoromethane

1709

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1710

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1711

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1712

CBr₂ClF

dibromochlorofluoromethane

1713

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1714

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1715

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1716

CBr₄

Carbon tetrabromide

¹A₁

T_d

1717

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1718

GeBr₄

Germanium tetrabromide

1719

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1720

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1721

SeF₄

Selenium tetrafluoride

1722

SCl₄

Sulfur tetrachloride

1723

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1724

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1725

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1726

HClO₄

perchloric acid

¹A

C_s

1727

HSO₃F

Fluorosulfonic acid

¹A

C₁

1728

CF₃OH

trifluoromethanol

¹A^'

C_s

1729

CH₂ClCCCl

1,3-dichloropropyne

1730

CHCl₂CCH

3,3-dichloropropyne

1731

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1732

CHCl₂CHO

dichloroacetaldehyde

1733

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1734

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1735

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1736

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1737

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1738

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1739

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1740

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1741

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1742

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1743

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1744

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1745

CH₂FCH₂CH₂F

1,3-difluoropropane

1746

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1747

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1748

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1749

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1750

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1751

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1752

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1753

CH₃CClCHCH₃

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

¹A^'

C_s

1754

CH₃CClCHCH₃

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

¹A^'

C_s

1755

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1756

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1757

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1758

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1759

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1760

C₂H₂N₂O

Furazan

1761

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1762

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1763

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1764

C₆H₄

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

¹A_g

C_s

1765

C₆H₄

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

¹A₁

C_2v

1766

C₆H₄

Benzyne

¹A₁

C_2v

1767

C₆H₅

phenyl

²A₁

C_2v

1768

C₆H₅^-

phenyl anion

¹A₁

C_2v

1769

C₆H₆

Prismane

1770

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1771

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1772

C₆H₆

Benzene

¹A_1g

D_6h

1773

C₆H₆

Benzvalene

¹A₁

C_2v

1774

C₆H₆

Dewar Benzene

1775

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1776

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1777

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1778

C₆H₈

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

¹A_g

C_s

1779

C₆H₈

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

¹A^'

C_2h

1780

C₆H₈

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

¹A₁

C_2v

1781

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1782

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1783

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1784

C₆H₈

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

¹A_g

D_2h

1785

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1786

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1787

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1788

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1789

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1790

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1791

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1792

C₆H₁₀

1-Hexyne

¹A^'

C_s

1793

C₆H₁₀

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

¹A_g

C_2h

1794

C₆H₁₀

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

¹A^'

C_s

1795

C₆H₁₀

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

¹A^'

C_s

1796

C₆H₁₀

2-Hexyne

¹A^'

C₁

1797

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1798

C₆H₁₀

cyclohexene

¹A

C₂

1799

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1800

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1801

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1802

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1803

C₆H₁₂

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

¹A^'

C_s

1804

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1805

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1806

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1807

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1808

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1809

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1810

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1811

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1812

C₆H₁₂

Cyclohexane

¹A

twist boat

1813

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1814

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1815

C₆H₁₂

hex-1-ene

¹A^'

C_s

1816

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1817

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1818

C₆H₁₄

Hexane

¹A_g

C_2h

1819

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1820

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1821

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1822

N₃P₃

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

1823

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1824

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1825

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1826

CH₃N₅

5-Aminotetrazole

¹A

C₁

1827

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1828

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1829

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1830

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1831

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1832

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1833

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1834

C₅H₅N

Pyridine

¹A₁

C_2v

1835

B₃N₃H₆

borazine

¹A₁^'

D_3h

1836

C₆H₆

Fulvene

¹A₁

C_2v

1837

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1838

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1839

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1840

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1841

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1842

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1843

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1844

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1845

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1846

C₅H₉N

Pentanenitrile

¹A^'

C_s

1847

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1848

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1849

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1850

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1851

C₅H₁₁N

Piperidine

¹A^'

NH axial

1852

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1853

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1854

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1855

C₂O₄^--

oxalate anion

¹A₁

D_2d

1856

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1857

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1858

C₃H₂O₃

vinylene carbonate

1859

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1860

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1861

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1862

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1863

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1864

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1865

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1866

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1867

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1868

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1869

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1870

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1871

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1872

C₄H₅NS

4-Methylthiazole

¹A

C₁

1873

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1874

C₅H₆O

2H-Pyran

1875

C₅H₆O

2-methylfuran

¹A^'

C_s

1876

C₅H₆O

3-Methylfuran

¹A^'

C_s

1877

C₅H₆O

Pentadienal

1878

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1879

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1880

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1881

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1882

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1883

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1884

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1885

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1886

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1887

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1888

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1889

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1890

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1891

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1892

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1893

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1894

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1895

C₄H₇NO

Methacrylamide

¹A

C₁

1896

C₄H₇NO

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

¹A^'

C₁

1897

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1898

C₃H₇ONO

Propyl nitrite

¹A

C₁

1899

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1900

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1901

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1902

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1903

NH₂COOC₂H₅

Urethane

¹A

C₁

1904

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1905

C₅H₈O

Cyclopentanone

¹A

C₂

1906

C₅H₈O

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

¹A

C₁

1907

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1908

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1909

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1910

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1911

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1912

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1913

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1914

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1915

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1916

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1917

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1918

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1919

C₄H₉NO

Butanamide

¹A

C₁

1920

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1921

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1922

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1923

C₅H₁₀O

2-Pentanone

¹A

C₁

1924

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1925

C₅H₁₀O

Cyclopentanol

¹A

C₁

1926

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1927

C₅H₁₀O

Pentanal

¹A^'

C₁

1928

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1929

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1930

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1931

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1932

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1933

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1934

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1935

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1936

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1937

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1938

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1939

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1940

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1941

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1942

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1943

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1944

C₅H₁₂O

2-Pentanol

¹A

C₁

1945

C₅H₁₂O

3-Pentanol

¹A

C₁

1946

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1947

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1948

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1949

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1950

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1951

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1952

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1953

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1954

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1955

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1956

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1957

C₅H₁₂S

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

¹A^'

C₁

1958

C₄F₂

difluorobutadiyne

1959

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1960

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1961

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1962

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1963

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1964

C₂ClF₃

Ethene, chlorotrifluoro-

1965

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1966

CFClCClF

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

¹A_G

C_2h

1967

CFClCFCl

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

¹A₁

C_2v

1968

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1969

C₂Br₄

tetrabromoethene

1970

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1971

SiF₅^-

silicon pentafluoride anion

1972

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1973

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1974

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1975

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1976

SF₅

Sulfur pentafluoride

²A₁

C_4v

1977

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1978

BrF₅

bromine pentafluoride

¹A₁

C_4v

1979

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1980

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1981

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1982

CHFClCHClF

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

¹A_G

C_i

1983

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1984

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1985

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1986

CHFClCHFCl

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

¹A

C₂

1987

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1988

CHCl₂CHCl₂

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

1989

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1990

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1991

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1992

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1993

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1994

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1995

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1996

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1997

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1998

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1999

C₄H₈Cl₂

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

¹A_g

C_i

2000

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2001

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2002

C₄H₈O₂

Butanoic acid

¹A

C₁

2003

C₆H₅CH₂

benzyl radical

²B₁

C_s

2004

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2005

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2006

C₆H₅CH₃

toluene

¹A^'

C_s

2007

C₇H₈

Norbornadiene

¹A₁

C_2v

2008

C₇H₁₂

Norbornane

¹A₁

C_2v

2009

C₇H₁₄

cycloheptane

¹A

C₂

2010

C₇H₁₆

2-methylhexane

¹A

C₁

2011

C₇H₁₆

3-methylhexane

¹A

C₁

2012

C₇H₁₆

heptane

¹A₁

C_2v

2013

CH(CN)₃

tricyanomethane

2014

HN=C=C(CN)₂

Dicyanoketenimine

2015

C₆H₁₃N

cyclohexanamine

¹A

C₁

2016

C₆H₁₅N

triethylamine

¹A

C₃

2017

N₂O₅

Dinitrogen pentoxide

C₂

2018

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2019

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2020

C₅H₄O₂

furfural

¹A^'

OCCO cis

2021

C₅H₄O₂

furfural

¹A^'

OCCO trans

2022

C₆H₅O

phenoxy radical

²B₁

C_2v

2023

C₆H₅OH

phenol

¹A^'

C_s

2024

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2025

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2026

C₅H₈O₂

Acetylacetone

¹A

C₂

2027

C₇H₁₀

Norbornene

2028

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2029

C₆H₁₂O

Oxepane

2030

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2031

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2032

F₂CCCF₂

tetrafluoroallene

2033

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2034

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2035

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2036

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2037

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2038

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2039

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2040

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2041

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2042

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2043

C₆H₅Br

bromobenzene

¹A₁

C_2v

2044

C₈H₆

Calicene

¹A₁

C_2v

2045

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2046

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2047

C₈H₆

Pentalene

¹A_g

C_2h

2048

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2049

C₈H₈

cubane

¹A_1G

O_h

2050

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2051

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2052

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2053

C₈H₁₆

cyclooctane

¹A₁

D_4d

2054

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2055

C₈H₁₈

Octane

¹A_G

C_2h

2056

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2057

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2058

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2059

S₄N₄

Tetrasulfur tetranitride

2060

S₈

Octasulfur

¹A₁

D_4d

2061

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2062

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2063

C₆H₅OCH₃

Anisole

¹A^'

C_s

2064

C₅H₉NO₂

Proline

¹A

C₁

2065

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2066

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2067

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2068

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2069

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2070

CF₂ClCF₂Cl

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

¹A_g

C_2h

2071

CF₂ClCFCl₂

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

¹A

C₁

2072

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2073

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2074

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2075

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2076

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2077

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2078

C₆H₄Cl₂

1,4-dichlorobenzene

2079

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2080

C₉H₈

Indene

¹A^'

C_s

2081

C₉H₈

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

¹A₁

D_2d

2082

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2083

C₉H₂₀

Nonane

¹A₁

C_2v

2084

C(CN)₄

tetracyanomethane

¹A₁

T_d

2085

C₅H₄N₄

purine

¹A

C_s

2086

C₈H₇N

Indole

¹A^'

C_s

2087

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2088

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2089

C₆H₅COOH

benzoic acid

¹A^'

C_s

2090

CH₃COC₆H₅

acetophenone

¹A

C₁

2091

C₃Cl₃N₃

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

¹A₁^'

D_3h

2092

C₃F₆

hexafluoropropene

2093

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2094

C₈H₁₈O

1-Octanol

2095

C₁₀H₈

Azulene

¹A₁

C_2v

2096

C₁₀H₈

naphthalene

¹A_g

D_2h

2097

C₁₀H₁₀

bullvalene

2098

C₁₀H₁₆

adamantane

¹A₁

T_d

2099

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2100

C₁₀H₂₂

Decane

¹A_G

C_2h

2101

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2102

C₄F₆

perfluorobutadiene

¹A

C₂

2103

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2104

C₃F₈

perfluoropropane

¹A₁

C_2v

2105

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2106

C₁₂H₈

biphenylene

¹A_g

D_2h

2107

C₁₂H₁₀

biphenyl

¹A

D₂

2108

C₁₂H₁₀

Heptalene

¹A

C₂

2109

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2110

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2111

S₂F₁₀

disulphur decafluoride

2112

C₁₃H₁₀

Fluorene

2113

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2114

C₁₄H₁₄

Bibenzyl

¹A

C₂

2115

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2116

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2117

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2118

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2119

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2120

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	K^-	Potassium atom anion	k-
5	K⁺	Potassium atom cation	k+
6	Cu	Copper atom	cu
7	Cu^-	Copper atom anion	cu-
8	Cu⁺	Copper atom cation	cu+
9	KH	Potassium hydride	kh
10	KH⁺	Potassium hydrogen cation	kh+
11	CuH	Copper monohydride	cuh
12	Ca^-	Calcium atom anion	ca-
13	Ca⁺	Calcium atom cation	ca+
14	Zn	Zinc atom	zn
15	Zn^-	Zinc atom anion	zn-
16	Zn⁺	Zinc atom cation	zn+
17	ZnH	Zinc monohydride	znh
18	CaH₂	Calcium Hydride	cah2
19	ZnH₂	Zinc hydride	znh2
20	Ti	Titanium atom	ti
21	Ti^-	Titanium atom anion	ti-
22	Ti⁺	Titanium atom cation	ti+
23	Sn	Tin atom	sn
24	Sn⁺	Tin cation	sn+
25	SnH₄	Stannane	snh4
26	Sb	Antimony atom	sb
27	SbH	Antimony monohydride	sbh
28	SbH₃	Stibine	sbh3
29	Cr	Chromium atom	cr
30	Te	Tellurium atom	te
31	Te⁺	Tellurium atom cation	te+
32	TeH	Telluryl radical	teh
33	H₂Te	Hydrogen Telluride	h2te
34	Mn	Manganese atom	mn
35	I	Iodine atom	iodine
36	I^-	Iodine atom anion	iodine-
37	I⁺	Iodine atom cation	iodine+
38	HI	Hydrogen iodide	hi
39	HI⁺	Hydrogen iodide cation	hi+
40	H₂I⁺	Iodonium	h2i+
41	Fe	Iron atom	fe
42	Xe	Xenon atom	xe
43	XeH⁺	Xenon, protonated	xeh+
44	Co	Cobalt atom	cobalt
45	Ni	Nickel atom	ni
46	LiK	Lithium Potassium	lik
47	NaK	Sodium Potassium	nak
48	NaK⁺	Sodium Potassium diatomic cation	nak+
49	K₂	Potassium diatomic	k2
50	Cu₂	Copper diatomic	cu2
51	ZnCH₂	Zinc methylene	znch2
52	CuCH₃	monomethyl copper	cuch3
53	ZnCH₃	Zinc monomethyl	znch3
54	BeN⁺	Beryllium mononitride cation	ben+
55	TiN	Titanium mononitride	tin
56	SbN	Antimony nitride	sbn
57	KO	Potassium monoxide	ko
58	KO⁺	Potassium monoxide cation	ko+
59	CuO	Copper Monoxide	cuo
60	TeO	Tellurium monoxide	teo
61	Te₂	Tellurium diatomic	te2
62	NaOH	sodium hydroxide	naoh
63	CaOH	Calcium monohydroxide	caoh
64	H₂ONH₃	Water Ammonia Dimer	h2onh3
65	KF	Potassium Fluoride	kf
66	KCl	Potassium Chloride	kcl
67	CuF	Copper monofluoride	cuf
68	CuCl	Copper monochloride	cucl
69	KBr	Potassium Bromide	kbr
70	LiI	Lithium Iodide	lii
71	NaI	Sodium Iodide	nai
72	KI	Potassium Iodide	ki
73	CaF	Calcium monofluoride	caf
74	CaCl	calcium monochloride	cacl
75	ZnF^-	Zinc monofluoride anion	znf-
76	ZnF⁺	Zinc monofluoride cation	znf+
77	ZnCl	Zinc monochloride	zncl
78	AlI	Aluminum monoiodide	ali
79	SbF	Antimony monofluoride	sbf
80	SbCl	Antimony monochloride	sbcl
81	IO	Iodine monoxide	io
82	IF	Iodine monofluoride	if
83	ICl	Iodine monochloride	icl
84	IBr	Iodine monobromide	ibr
85	I₂	Iodine diatomic	i2
86	I₂⁺	Iodine diatomic cation	i2+
87	HOI	Hypoiodous acid	hoi
88	FHF	Hydrogen difluoride	fhf
89	CH₃I	methyl iodide	ch3i
90	SiH₃I	Silyl Iodide	sih3i
91	Zn(CH₃)₂	dimethyl zinc	dmz
92	KCN	Potassium cyanide	kcn
93	CuCN	Copper cyanide	cucn
94	HCNN	diazomethyl radical	hcnn
95	NH₂BHNH₂	diaminoborane	nh2bhnh2
96	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
97	SCTe	Carbon sulfide Telluride	scte
98	TeO₂	Tellurium Dioxide	teo2
99	CS₂H⁺	Carbon disulfide, protonated	cs2h+
100	HNNO	nitrosoazane	hnno
101	CH₃CO^-	Acetyl anion	ch3co-
102	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
103	H₂OH₂CO	water formaldehyde dimer	h2oh2co
104	CH₃OHH₂O	methanol water dimer	ch3ohh2o
105	H₂OCH₃OH	water methanol dimer	h2och3oh
106	ZnF₂	Zinc difluoride	znf2
107	ICN	Cyanogen iodide	icn
108	ZnCl₂	Zinc dichloride	zncl2
109	CaF₂	Calcium difluoride	caf2
110	INO	Nitrosyl iodide	ino
111	I₃^-	triiodide	i3-
112	CH₂FI	fluoroiodomethane	ch2fi
113	CH₂ClI	chloroiodomethane	ch2cli
114	CH₂BrI	bromoiodomethane	ch2bri
115	CH₂I₂	Diiodomethane	ch2i2
116	CH₂CHF⁺	fluoroethene cation	ch2chf+
117	C₂H₃I	Vinyl iodide	c2h3i
118	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
119	C₂H₅I	Ethyl iodide	c2h5i
120	XeF₂	Xenon difluoride	xef2
121	B(CH₃)₃	trimethylborane	bme3
122	SiH(CH₃)₃	trimethylsilane	trimsi
123	C₃H₇N	Azetidine	azet
124	Li₂O₂	dilithium dioxide	li2o2
125	K₂O₂	dipotassium dioxide	k2o2
126	TeO₃	Tellurium trioxide	teo3
127	C₂H₂CO	cyclopropenone	c2h2co
128	HCCCHO	2-propynal	hcccho
129	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
130	H₂CS₃	thiocarbonic acid	h2cs3
131	C₃H₄O	2-Propyn-1-ol	c107197
132	C₃H₄O	Methylketene	c6004440
133	NH₂CONH₂⁺	Urea cation	urea+
134	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
135	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
136	HCOOHH₂O	Formic acid water dimer	hcoohh2o
137	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
138	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
139	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
140	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
141	Na₂F₂	Sodium Fluoride Dimer	na2f2
142	Na₂Cl₂	Disodium dichloride	na2cl2
143	AlBr₃	Aluminum Bromide	albr3
144	ClO₃	Chlorine trioxide	clo3
145	BrO₃^-	Bromate anion	bro3-
146	SbF₃	Antimony Trifluoride	sbf3
147	SbCl₃	Antimony Trichloride	sbcl3
148	AsBr₃	Arsenic tribromide	asbr3
149	NI₃	Nitrogen triiodide	ni3
150	PI₃	Phosphorus triiodide	pi3
151	IF₃	iodone trifluoride	if3
152	CHF₂I	difluoroiodomethane	chf2i
153	CHFClI	fluorochloroiodomethane	chfcli
154	CHCl₂I	dichloroiodomethane	chcl2i
155	CHI₃	Iodoform	chi3
156	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
157	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
158	CH₂CFCH₃	2-fluoropropene	2fpro
159	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
160	C₅H₇	1,3-pentadienyl radical	pdyl
161	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
162	C₂H₃N₃	1H-1,2,4-Triazole	c288880
163	C₄H₅N	2H-pyrrole	pyrrole2
164	C₄H₅N	3H-pyrrole	pyrrole3
165	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
166	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
167	CaCO₃	Calcium Carbonate	caco3
168	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
169	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
170	C₄H₄O⁺	Furan cation	furan+
171	C₄H₈O	Furan, tetrahydro-	thf
172	C₄H₁₀O⁺	1-Butanol cation	butanol1+
173	TiCl₄	Titanium tetrachloride	ticl4
174	CCl₄⁺	Carbon tetrachloride cation	ccl4+
175	CF₃I	trifluoroiodomethane	cf3i
176	CCl₃I	trichloroiodomethane	ccl3i
177	CFClBrI	fluorochlorobromoiodomethane	cfclbri
178	CF₂I₂	difluorodiiodomethane	cf2i2
179	CCl₂I₂	dichlorodiiodomethane	ccl2i2
180	CBr₃I	tribromoiododmethane	cbr3i
181	CI₄	tetraiodomethane	ci4
182	SiI₄	silicon tetraiodide	sii4
183	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
184	CHClCCHCl	1,3-dichloroallene	chclcchcl
185	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
186	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
187	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
188	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
189	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
190	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
191	C₄H₉F	1-fluorobutane	butaf1
192	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
193	XeF₄	Xenon tetrafluoride	xef4
194	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
195	C₆H₆⁺	Benzene cation	c6h6+
196	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
197	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
198	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
199	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
200	C₆H₁₂	3-methylenepentane	c760214
201	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
202	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
203	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
204	C₅H₅N	E-2,4-pentadienenitrile	bdcn
205	Li₂CO₃	Lithium Carbonate	li2co3
206	C₄H₄O₂	2(5H)-Furanone	furanone
207	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
208	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
209	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
210	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
211	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
212	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
213	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
214	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
215	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
216	C₂FCl₃	fluorotrichloroethene	c2fcl3
217	SbCl₅	Antimony pentachloride	sbcl5
218	IF₅	pentafluoroiodine	if5
219	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
220	C₇H₈	cycloheptatriene	cht
221	C₇H₈	Quadricyclane	qucy
222	C₆H₇N	2-Methylpyridine	mp
223	C₆H₅NH₂	aniline	aniline
224	C₅H₅NO	2(1H)-Pyridinone	c72762006
225	C₅H₅NO	2(3H)-Pyridinone	c9000048
226	C₅H₅NO	2(5H)-Pyridinone	c9000037
227	C₅H₅NO	2-Pyridinol	c109104
228	C₅H₅NO	3(2H)-Pyridinone	c9000004
229	C₅H₅NO	3(4H)-Pyridinone	c9000026
230	C₅H₅NO	3(6H)-Pyridinone	c9000015
231	C₅H₅NO	3-Pyridinol	c109002
232	C₅H₅NO	4(1H)-Pryidinone	c9000060
233	C₅H₅NO	4(3H)-Pryidinone	c9000059
234	C₅H₅NO	4-Pyridinol	c626642
235	C₆H₆O	2,4-Cyclohexadienone	c24599573
236	C₆H₅SH	Benzenethiol	phsh
237	C₄H₈O₂S	Sulfolane	sulfolane
238	CH(C₂H₃)₃	trivinyl methane	tvm
239	C₆H₁₂O	hexanal	c6h12o
240	CF₃COCl	trifluoroacetyl chloride	cf3cocl
241	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
242	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
243	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
244	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
245	CH₃C₆H₄CH₃	meta-xylene	mxylene
246	CH₃C₆H₄CH₃	paraxylene	pxylene
247	C₄O₄^--	squarate dianion	c4o4--
248	C₄H₄N₂O₂	Uracil	uracil
249	C₆H₁₂O₂	Hexanoic acid	hexa
250	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
251	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
252	IF₇	Iodine heptafluoride	if7
253	C₆H₄F₂	metadifluorobenzene	mdfb
254	Fe(CO)₅	Iron pentacarbonyl	ipc
255	Fe(C₅H₅)₂	ferrocene	fecp2
256	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
257	C₁₂H₈	Acenaphthylene	acenaph
258	C₁₄H₁₀	Phenanthrene	phenanthrene
259	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

BeN⁺

Beryllium mononitride cation

ben+

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CuO

Copper Monoxide

cuo

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

CaOH

Calcium monohydroxide

caoh

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

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

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

Zn(CH₃)₂

dimethyl zinc

dmz

KCN

Potassium cyanide

kcn

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

100

HNNO

nitrosoazane

hnno

101

CH₃CO^-

Acetyl anion

ch3co-

102

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

103

H₂OH₂CO

water formaldehyde dimer

h2oh2co

104

CH₃OHH₂O

methanol water dimer

ch3ohh2o

105

H₂OCH₃OH

water methanol dimer

h2och3oh

106

ZnF₂

Zinc difluoride

znf2

107

ICN

Cyanogen iodide

icn

108

ZnCl₂

Zinc dichloride

zncl2

109

CaF₂

Calcium difluoride

caf2

110

INO

Nitrosyl iodide

ino

111

I₃^-

triiodide

i3-

112

CH₂FI

fluoroiodomethane

ch2fi

113

CH₂ClI

chloroiodomethane

ch2cli

114

CH₂BrI

bromoiodomethane

ch2bri

115

CH₂I₂

Diiodomethane

ch2i2

116

CH₂CHF⁺

fluoroethene cation

ch2chf+

117

C₂H₃I

Vinyl iodide

c2h3i

118

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

119

C₂H₅I

Ethyl iodide

c2h5i

120

XeF₂

Xenon difluoride

xef2

121

B(CH₃)₃

trimethylborane

bme3

122

SiH(CH₃)₃

trimethylsilane

trimsi

123

C₃H₇N

Azetidine

azet

124

Li₂O₂

dilithium dioxide

li2o2

125

K₂O₂

dipotassium dioxide

k2o2

126

TeO₃

Tellurium trioxide

teo3

127

C₂H₂CO

cyclopropenone

c2h2co

128

HCCCHO

2-propynal

hcccho

129

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

130

H₂CS₃

thiocarbonic acid

h2cs3

131

C₃H₄O

2-Propyn-1-ol

c107197

132

C₃H₄O

Methylketene

c6004440

133

NH₂CONH₂⁺

Urea cation

urea+

134

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

135

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

136

HCOOHH₂O

Formic acid water dimer

hcoohh2o

137

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

138

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

139

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

140

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

141

Na₂F₂

Sodium Fluoride Dimer

na2f2

142

Na₂Cl₂

Disodium dichloride

na2cl2

143

AlBr₃

Aluminum Bromide

albr3

144

ClO₃

Chlorine trioxide

clo3

145

BrO₃^-

Bromate anion

bro3-

146

SbF₃

Antimony Trifluoride

sbf3

147

SbCl₃

Antimony Trichloride

sbcl3

148

AsBr₃

Arsenic tribromide

asbr3

149

NI₃

Nitrogen triiodide

ni3

150

PI₃

Phosphorus triiodide

pi3

151

IF₃

iodone trifluoride

if3

152

CHF₂I

difluoroiodomethane

chf2i

153

CHFClI

fluorochloroiodomethane

chfcli

154

CHCl₂I

dichloroiodomethane

chcl2i

155

CHI₃

Iodoform

chi3

156

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

157

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

158

CH₂CFCH₃

2-fluoropropene

2fpro

159

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

160

C₅H₇

1,3-pentadienyl radical

pdyl

161

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

162

C₂H₃N₃

1H-1,2,4-Triazole

c288880

163

C₄H₅N

2H-pyrrole

pyrrole2

164

C₄H₅N

3H-pyrrole

pyrrole3

165

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

166

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

167

CaCO₃

Calcium Carbonate

caco3

168

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

169

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

170

C₄H₄O⁺

Furan cation

furan+

171

C₄H₈O

Furan, tetrahydro-

thf

172

C₄H₁₀O⁺

1-Butanol cation

butanol1+

173

TiCl₄

Titanium tetrachloride

ticl4

174

CCl₄⁺

Carbon tetrachloride cation

ccl4+

175

CF₃I

trifluoroiodomethane

cf3i

176

CCl₃I

trichloroiodomethane

ccl3i

177

CFClBrI

fluorochlorobromoiodomethane

cfclbri

178

CF₂I₂

difluorodiiodomethane

cf2i2

179

CCl₂I₂

dichlorodiiodomethane

ccl2i2

180

CBr₃I

tribromoiododmethane

cbr3i

181

CI₄

tetraiodomethane

ci4

182

SiI₄

silicon tetraiodide

sii4

183

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

184

CHClCCHCl

1,3-dichloroallene

chclcchcl

185

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

186

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

187

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

188

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

189

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

190

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

191

C₄H₉F

1-fluorobutane

butaf1

192

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

193

XeF₄

Xenon tetrafluoride

xef4

194

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

195

C₆H₆⁺

Benzene cation

c6h6+

196

C₆H₈

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

hetr234c

197

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

198

C₆H₁₂

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

dmcb12t

199

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

200

C₆H₁₂

3-methylenepentane

c760214

201

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

202

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

203

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

204

C₅H₅N

E-2,4-pentadienenitrile

bdcn

205

Li₂CO₃

Lithium Carbonate

li2co3

206

C₄H₄O₂

2(5H)-Furanone

furanone

207

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

208

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

209

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

210

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

211

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

212

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

213

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

214

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

215

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

216

C₂FCl₃

fluorotrichloroethene

c2fcl3

217

SbCl₅

Antimony pentachloride

sbcl5

218

IF₅

pentafluoroiodine

if5

219

C₄H₈Cl₂

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

c2211678

220

C₇H₈

cycloheptatriene

cht

221

C₇H₈

Quadricyclane

qucy

222

C₆H₇N

2-Methylpyridine

223

C₆H₅NH₂

aniline

224

C₅H₅NO

2(1H)-Pyridinone

c72762006

225

C₅H₅NO

2(3H)-Pyridinone

c9000048

226

C₅H₅NO

2(5H)-Pyridinone

c9000037

227

C₅H₅NO

2-Pyridinol

c109104

228

C₅H₅NO

3(2H)-Pyridinone

c9000004

229

C₅H₅NO

3(4H)-Pyridinone

c9000026

230

C₅H₅NO

3(6H)-Pyridinone

c9000015

231

C₅H₅NO

3-Pyridinol

c109002

232

C₅H₅NO

4(1H)-Pryidinone

c9000060

233

C₅H₅NO

4(3H)-Pryidinone

c9000059

234

C₅H₅NO

4-Pyridinol

c626642

235

C₆H₆O

2,4-Cyclohexadienone

c24599573

236

C₆H₅SH

Benzenethiol

phsh

237

C₄H₈O₂S

Sulfolane

sulfolane

238

CH(C₂H₃)₃

trivinyl methane

tvm

239

C₆H₁₂O

hexanal

c6h12o

240

CF₃COCl

trifluoroacetyl chloride

cf3cocl

241

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

242

CF₃CHCl₂

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

cf3chcl2

243

CHCl₂CClF₂

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

chcl2cclf2

244

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

245

CH₃C₆H₄CH₃

meta-xylene

mxylene

246

CH₃C₆H₄CH₃

paraxylene

pxylene

247

C₄O₄^--

squarate dianion

c4o4--

248

C₄H₄N₂O₂

Uracil

uracil

249

C₆H₁₂O₂

Hexanoic acid

hexa

250

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

251

CF₃CCl₃

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

cf3ccl3

252

IF₇

Iodine heptafluoride

if7

253

C₆H₄F₂

metadifluorobenzene

mdfb

254

Fe(CO)₅

Iron pentacarbonyl

ipc

255

Fe(C₅H₅)₂

ferrocene

fecp2

256

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

257

C₁₂H₈

Acenaphthylene

acenaph

258

C₁₄H₁₀

Phenanthrene

phenanthrene

259

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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