CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYP /6-31G*

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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	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CHD₃	methane-d3	¹A₁	C_3v
163	SiH₂D₂	silane-d2
164	SiH₄	Silane	¹A₁	T_d
165	GeH₄	Germane	¹A₁	T_d
166	SiH₅⁺	Silane, protonated
167	N	Nitrogen atom	⁴S	K_h
168	N^-	Nitrogen atom anion	³S	K_h
169	N⁺	Nitrogen atom cation	³P	K_h
170	P	Phosphorus atom	⁴S	K_h
171	P^-	Phosphorus atom anion	³P	K_h
172	P⁺	Phosphorus atom cation	³P	K_h
173	V	Vanadium atom	⁴F	K_h
174	V⁺	Vanadium atom cation	⁵D	K_h
175	As	Arsenic atomic	⁴S	K_h
176	As^-	Arsenic anion	³P	K_h
177	As⁺	Arsenic cation	³P	K_h
178	NH	Imidogen	³Σ^-	C_∞v
179	NH	Imidogen	¹Σ⁺	C_∞v
180	NH^-	Imidogen anion	²Π	C_∞v
181	NH⁺	imidogen cation	²Π	C_∞v
182	PH	phosphorus monohydride	³Σ^-	C_∞v
183	PH	phosphorus monohydride	¹Δ	C_∞v
184	PH^-	phosphorus monohydride anion	²Π	C_∞v
185	PH⁺	phosphorus monohydride cation	²Π	C_∞v
186	AsH	Arsenic monohydride	³Σ	C_∞v
187	AsH	Arsenic monohydride	¹Σ	C_∞v
188	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
189	ND₂	Amidogen-d2	²B₁	C_2v
190	NH₂	Amino radical	²B₁	C_2v
191	NH₂^-	amino anion	¹A₁	C_2v
192	NH₂⁺	Amino cation	³B₁	C_2v
193	NH₂⁺	Amino cation	¹A₁	C_2v
194	PH₂	Phosphino radical	²B₁	C_2v
195	PH₂^-	Phosphino anion	¹A₁	C_2v
196	PH₂⁺	Phosphino cation	¹A₁	C_2v
197	AsH₂	Arsenic dihydride	²A₁	C_2v
198	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
199	ND₃	Ammonia-d3	¹A₁	C_3v
200	NH₃	Ammonia	¹A₁	C_3v
201	NH₃^-	Ammonia anion	²A₁	C_3v
202	NH₃⁺	ammonia cation	²A₂^"	D_3h
203	PH₃	Phosphine	¹A₁	C_3v
204	PH₃⁺	Phosphine cation	²A₁	C_3v
205	AsH₃	Arsine	¹A₁	C_3v
206	AsH₃⁺	Arsine cation	²A₁	C_3v
207	AsH₄⁺	Arsonium
208	NH₄	Ammonium radical
209	NH₄⁺	ammonium cation	¹A₁	T_d
210	PH₄	Phosphoranyl radical
211	PH₄⁺	phosphonium cation
212	O	Oxygen atom	³S	K_h
213	O^-	Oxygen atom anion	²P	K_h
214	O⁺	Oxygen atom cation	⁴S	K_h
215	S	Sulfur atom	³P	K_h
216	S	Sulfur atom
217	S^-	Sulfur atom anion	²P	K_h
218	S⁺	Sulfur atom cation	⁴S	K_h
219	Se	Selenium atom	³P	K_h
220	Se^-	Selenium atom anion	²P	K_h
221	Se⁺	Selenium atom cation	⁴S	K_h
222	DO	Hydroxyl-d	²Π	C_∞v
223	OH	Hydroxyl radical	²Π	C_∞v
224	OH^-	hydroxide anion	¹Σ	C_∞v
225	OH⁺	hydoxyl cation	³Σ	C_∞v
226	OH⁺	hydoxyl cation	¹Σ	C_∞v
227	DS	Mercapto-d	²Π	C_∞v
228	HS	Mercapto radical	²Π	C_∞v
229	HS^-	mercapto anion	¹Σ	C_∞v
230	HS⁺	sulfur monohydride cation	³Σ	C_∞v
231	CrH	Chromium hydride	⁶Σ	C_∞v
232	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
233	HSe	Selenium monohydride	²Π	C_∞v
234	HSe^-	selenium monohydride anion	¹Σ	C_∞v
235	HSe⁺	selenium monohydride cation	³Σ	C_∞v
236	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
237	D₂O	Deuterium oxide	¹A₁	C_2v
238	H₂O	Water	¹A₁	C_2v
239	H₂O^-	water anion	²A₁	C_2v
240	H₂O^-	water anion	²A^'	C_s
241	H₂O⁺	water cation	²B₁	C_2v
242	HDO	Water-d1	¹A₁	C_2v
243	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
244	H₂S	Hydrogen sulfide	¹A₁	C_2v
245	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
246	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
247	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
248	H₂Se	Hydrogen selenide	¹A₁	C_2v
249	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
250	H₃O⁺	hydronium cation	¹A₁	C_3v
251	H₃S⁺	Sulfonium cation	¹A₁	C_3v
252	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
253	F	Fluorine atom	²P	K_h
254	F^-	Fluorine atom anion	¹S	K_h
255	F⁺	Fluorine atom cation	³S	K_h
256	F⁺	Fluorine atom cation	¹D	K_h
257	Cl	Chlorine atom	²P	K_h
258	Cl^-	Chlorine atom anion	¹S	K_h
259	Cl⁺	Chlorine atom cation	³P	K_h
260	Cl⁺	Chlorine atom cation	¹D	K_h
261	Br	Bromine atom	²P	K_h
262	Br^-	Bromine atom anion	¹S	K_h
263	Br⁺	Bromine atom cation	³P	K_h
264	DF	Hydrofluoric acid-d	¹Σ	C_∞v
265	HF	Hydrogen fluoride	¹Σ	C_∞v
266	HF^-	hydrogen fluoride anion	²Σ	C_∞v
267	HF⁺	hydrogen fluoride cation	²Π	C_∞v
268	DCl	Hydrochloric acid-d	¹Σ	C_∞v
269	HCl	Hydrogen chloride	¹Σ	C_∞v
270	HCl^-	hydrogen chloride anion	²Σ	C_∞v
271	HCl⁺	hydrogen chloride cation	²Π	C_∞v
272	HBr	hydrogen bromide	¹Σ	C_∞v
273	HBr^-	hydrogen bromide anion	²Σ	C_∞v
274	HBr⁺	hydrogen bromide cation	²Π	C_∞v
275	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
276	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
277	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
278	Ne	Neon atom	¹S	K_h
279	Ne	Neon atom
280	Ne^-	Neon atom anion	²S	K_h
281	Ne⁺	Neon atom cation	²P	K_h
282	Ar	Argon atom	¹S	K_h
283	Ar^-	Argon atom anion	²S	K_h
284	Ar⁺	Argon atom cation	²P	K_h
285	Kr	Krypton atom	¹S	K_h
286	Kr⁺	Krypton cation	²P	K_h
287	HeLi⁺	Helium Lithium cation
288	NeH	neon hydrogen	²Σ	C_∞v
289	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
290	ArH⁺	Argon hydride cation	¹Σ	C_∞v
291	KrH⁺	Protonated Krypton	¹Σ	C_∞v
292	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
293	Li₂	Lithium diatomic	¹Σ_g	D_∞v
294	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
295	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
296	NaLi	lithium sodium	¹Σ	C_∞v
297	NaLi^-	lithium sodium anion	²Σ	C_∞v
298	NaLi⁺	lithium sodium cation	²Σ	C_∞v
299	LiK	Lithium Potassium	¹Σ	C_∞v
300	Na₂	Sodium diatomic	¹Σ_g	D_∞h
301	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
302	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
303	NaK	Sodium Potassium	¹Σ	C_∞v
304	NaK⁺	Sodium Potassium diatomic cation		1
305	K₂	Potassium diatomic	¹Σ_g	D_∞h
306	Cu₂	Copper diatomic	¹Σ_g	D_∞h
307	LiBe	Lithium Beryllium	²Σ	C_∞v
308	LiMg	Lithium magnesium	²Σ	C_∞v
309	NaBe	Sodium Beryllium	²Σ	C_∞v
310	NaMg	Sodium Magnesium	²Σ	C_∞v
311	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
312	Be₂	Beryllium diatomic	³Π_g	D_∞h
313	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
314	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
315	BeMg	Beryllium Magnesium	¹Σ	C_∞v
316	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
317	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
318	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
319	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
320	LiB	Lithium boride	³Π	C_∞v
321	LiAl	Lithium Aluminum
322	NaAl	Sodium aluminum	¹Σ	C_∞v
323	BeB	Beryllium monoboride	²Π	C_∞v
324	B₂	Boron diatomic	³Σ_g	D_∞h
325	B₂	Boron diatomic	¹Σ_g	D_∞h
326	B₂	Boron diatomic	⁵Σ_u	D_∞h
327	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
328	B₂⁺	Boron diatomic cation	²Π	D_∞h
329	BAl	Boron Aluminum	³Σ	C_∞v
330	Al₂	Aluminum diatomic	³Σ_g	D_∞h
331	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
332	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
333	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
334	BGa	Boron Gallium	³Σ	C_∞v
335	AlGa	Aluminum Gallium	³Σ	C_∞v
336	AlGa	Aluminum Gallium	¹Σ	C_∞v
337	Ga₂	Gallium diatomic	³P_iu
338	HBBH	Diborane(2)	³Σ_G	D_∞h
339	LiBH₄	Lithium borohydride	¹A₁	C_3v
340	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
341	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
342	B₂H₆	Diborane	¹A_g	D_2h
343	B₂H₆⁺	Diborane cation
344	Al₂H₆	dialane	¹A_G	D_2h
345	Ga₂H₆	digallane	¹A_G	D_2h
346	LiC	Lithium Carbide	⁴Σ	C_∞v
347	BeC	Beryllium Carbide	³Σ^-	C_∞v
348	BeC	Beryllium Carbide
349	CaC	Calcium monocarbide
350	BC	boron monocarbide	⁴Σ^-	C_∞v
351	BC	boron monocarbide	²Π	C_∞v
352	BC^-	boron monocarbide anion	³Π_u	C_∞v
353	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
354	BC⁺	boron monocarbide cation	³Σ	C_∞v
355	BC⁺	boron monocarbide cation	¹Σ	C_∞v
356	AlC	Aluminum carbide	⁴Σ	C_∞v
357	BSi	Boron silicide	⁴Σ	C_∞v
358	BSi	Boron silicide	²Σ	C_∞v
359	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
360	C₂	Carbon diatomic	³Π_u	D_∞h
361	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
362	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
363	C₂⁺	carbon diatomic cation	²Π	D_∞h
364	SiC	silicon monocarbide	³Σ	C_∞v
365	SiC	silicon monocarbide	¹Σ	C_∞v
366	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
367	SiC⁺	silicon monocarbide cation	²Π	C_∞v
368	Si₂	Silicon diatomic	³Σ_g	D_∞h
369	Si₂	Silicon diatomic	¹Σ_g	D_∞h
370	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
371	Si₂⁺	silcon diatomic cation	²Π	D_∞h
372	GeC	Germanium monocarbide	¹Σ	C_∞v
373	GeC	Germanium monocarbide
374	SiGe	Silicon Germanium
375	Ge₂	Germanium diatomic	³Σ_g	D_∞h
376	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
377	C₂H	Ethynyl radical	²Σ	C_∞v
378	C₂H	Ethynyl radical
379	C₂H^-	Ethynyl anion	¹Σ	C_∞v
380	C₂H⁺	Ethynyl cation	³Π	C_∞v
381	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
382	ZnCH₂	Zinc methylene	³B₁	C_2v
383	ZnCH₂	Zinc methylene	¹A₁	C_2v
384	ZnCH₂	Zinc methylene	¹A^'	C_s
385	C₂H₂	Acetylene	¹Σ_g	D_∞h
386	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
387	C₂H₂⁺	acetylene cation
388	CCH₂	vinylidene	¹A₁	C_2v
389	CCH₂	vinylidene	³B₂	C_2v
390	H₂CC^-	vinylidene anion
391	HCCH^-	acetylene anion
392	HCCH^-	acetylene anion
393	Si₂H₂	disilyne
394	Si₂H₂	disilyne
395	Si₂H₂	disilyne
396	Si₂H₂	disilyne
397	CH₃Li	methyl lithium	¹A₁	C_3v
398	CuCH₃	monomethyl copper	¹A₁	C_3v
399	ZnCH₃	Zinc monomethyl	²A₁	C_3v
400	CH₂BH	methyleneborane	¹A₁	C_2v
401	C₂H₃	vinyl	²A^'	C_s
402	C₂H₃^-	vinyl anion	¹A^'	C_s
403	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
404	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
405	C₂H₄	Ethylene	¹A_g	D_2h
406	C₂H₄^-	Ethylene anion	²B_2g	D_2h
407	C₂H₄^-	Ethylene anion	²A_g	C_2h
408	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
409	C₂H₄⁺	Ethylene cation	²B₃	D₂
410	CH₃CH	methylmethylene	³A^"	C_s
411	CH₂SiH₂	silaethylene	¹A₁	C_2v
412	Si₂H₄	Disilene
413	Si₂H₄	Disilene
414	Si₂H₄	Disilene
415	CH₃BH₂	methylborane	¹A^'	C_s
416	C₂H₅	Ethyl radical	²A^'	C_s
417	C₂H₅^-	Ethyl anion	¹A^'	C_s
418	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
419	C₂H₅⁺	Ethyl cation	¹A^'	C_s
420	C₂H₆	Ethane	¹A_1g	D_3d
421	C₂H₆	Ethane	¹A₁^'	D_3h
422	C₂H₆⁺	ethane cation	²B_g	C_2h
423	C₂H₆⁺	ethane cation	²A_g	C_i
424	CH₃SiH₃	methyl silane	¹A₁	C₃
425	Si₂H₆	disilane	¹E_u	D_3d
426	GeH₃CH₃	methyl germane	¹A₁	C_3v
427	C₂H₇⁺	Ethane, protonated	¹A	C₂
428	LiN	Lithium Nitride	³Σ	C_∞v
429	LiN	Lithium Nitride	¹Σ	C_∞v
430	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
431	LiP	Lithium monophosphide
432	LiP	Lithium monophosphide
433	BeN	Beryllium mononitride	⁴Σ	C_∞v
434	BeN	Beryllium mononitride	²Π	C_∞v
435	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
436	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
437	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
438	MgN	Magnesium Nitride
439	MgN	Magnesium Nitride
440	BN^-	boron nitride anion	²Σ	C_∞v
441	AlN^-	aluminum mononitride anion	²Σ	C_∞v
442	AlN⁺	aluminum mononitride cation	²Π	C_∞v
443	BP	Boron monophosphide	³Π	C_∞v
444	BP	Boron monophosphide	¹Σ	C_∞v
445	AlP	Aluminum monophosphide	³Σ	C_∞v
446	AlP	Aluminum monophosphide	³Π	C_∞v
447	AlP	Aluminum monophosphide	¹Σ	C_∞v
448	GaN	Gallium mononitride	³Π	C_∞v
449	GaN	Gallium mononitride	¹Σ	C_∞v
450	GaP	Gallium monophosphide	³Σ	C_∞v
451	GaP	Gallium monophosphide	¹Σ	C_∞v
452	GaAs	Gallium arsenide	³Π
453	GaAs	Gallium arsenide	¹Σ
454	BN	boron nitride	³Π	C_∞v
455	BN	boron nitride	¹Σ	C_∞v
456	BN⁺	boron nitride cation	²Π	C_∞v
457	AlN	Aluminum nitride	³Π_i	C_∞v
458	AlN	Aluminum nitride	¹Σ	C_∞v
459	CN	Cyano radical	²Σ	C_∞v
460	CN^-	cyanide anion	¹Σ	C_∞v
461	CN⁺	Cyano cation	¹Σ	C_∞v
462	CP	Carbon monophosphide	²Σ	C_∞v
463	CP^-	carbon monophosphide anion	¹Σ	C_∞v
464	CP⁺	carbon monophosphide cation	³Σ	C_∞v
465	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
466	SiN	Silicon nitride	²Σ	C_∞v
467	SiN^-	silicon mononitride anion	¹Σ	C_∞v
468	SiN⁺	silicon mononitride cation	³Π	C_∞v
469	SiP	Silicon monophosphide	²Π	C_∞v
470	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
471	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
472	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
473	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
474	N₂	Nitrogen diatomic
475	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
476	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
477	PN	Phosphorus mononitride	¹Σ	C_∞v
478	PN^-	phosphorus nitride anion	²Π	C_∞v
479	PN⁺	phosphorus nitride cation	²Π	C_∞v
480	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
481	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
482	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
483	AsN	Arsenic mononitride	¹Σ	C_∞v
484	AsP	Arsenic monophosphide	¹Σ	C_∞v
485	As₂	Arsenic diatomic	¹Σ_g	D_∞h
486	HNB	hydrogen nitrogen boron	²Σ	C_∞v
487	HNC	hydrogen isocyanide	¹Σ	C_∞v
488	HCN	Hydrogen cyanide	¹Σ	C_∞v
489	HCN^-	Hydrogen cyanide anion	²A^'	C_s
490	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
491	HNC⁺	hydrogen isocyanide cation
492	HCP	Phosphaethyne	¹Σ	C_∞v
493	HCP⁺	Phosphaethyne cation
494	NNH	Dinitrogen monohydride	²A^'	C_s
495	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
496	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
497	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
498	LiNH₂	lithium amide
499	HBNH	Boranimine	¹Σ	C_∞v
500	CNH₂	Aminomethylidyne radical	²B₂	C_2v

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

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper 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

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc 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 monohydride

²Σ

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

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

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

100

BH₃⁺

boron trihydride cation

²B₂

C_2v

101

BH₃⁺

boron trihydride cation

C_2v

102

AlH₃

aluminum trihydride

¹A₁^'

D_3h

103

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

104

AlH₃^-

aluminum trihydride anion

C_3v

105

AlH₃⁺

aluminum trihydride cation

²E

D_3h

106

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

107

ScH₃

Scandium trihydride

¹A₁^'

D_3h

108

ScH₃

Scandium trihydride

¹A₁

C_3v

109

GaH₃

Gallium trihydride

¹A₁^'

D_3h

110

BH₄

borohydride

²B₂

C_2v

111

BH₄^-

borohydride anion

¹A₁

T_d

112

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

113

Carbon atom

³P₀

K_h

114

Carbon atom

³P₁

K_h

115

C^-

Carbon atom anion

⁴S

K_h

116

C^-

Carbon atom anion

²D

K_h

117

C⁺

Carbon atom cation

²P

K_h

118

Silicon atom

³P

K_h

119

Silicon atom

¹S

K_h

120

Si^-

Silicon atom anion

⁴S

K_h

121

Si⁺

Silicon atom cation

²P

K_h

122

Titanium atom

³F

K_h

123

Germanium atom

³P

K_h

124

Ge^-

Germanium anion

⁴S

K_h

125

Ge⁺

Germanium cation

²P

K_h

126

Methylidyne

²Π_1/2

C_∞v

127

Methylidyne

⁴Σ^-

C_∞v

128

CH^-

methylidyne anion

³Σ

C_∞v

129

CH⁺

Methylidyne cation

¹Σ

C_∞v

130

SiH

Silylidyne

²Π

C_∞v

131

SiH^-

silicon monohydride anion

³Σ

C_∞v

132

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

133

GeH

germylidene

²Π

C_∞v

134

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

135

CH₂

Methylene

³B₁

C_2v

136

CH₂

Methylene

³Σ_G

D_∞h

137

CH₂

Methylene

¹A₁

C_2v

138

CH₂^-

methylene anion

²B₁

C_2v

139

CH₂⁺

methylene cation

²A₁

C_2v

140

CH₂⁺

methylene cation

²Π

D_∞h

141

SiH₂

silicon dihydride

¹A₁

C_2v

142

SiH₂

silicon dihydride

³B₁

C_2v

143

SiH₂^-

silicon dihydride anion

²B₁

C_2v

144

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

145

GeH₂

germylene

¹A₁

C_2v

146

GeH₂^-

germylene anion

²B₁

C_2v

147

CH₃

Methyl radical

²A₁

D_3h

148

CH₃^-

methyl anion

¹A₁

C_3v

149

CH₃⁺

methyl cation

¹A₁^'

D_3h

150

SiH₃

Silyl radical

²A₁

C_3v

151

SiH₃^-

Silyl anion

¹A₁

C_3v

152

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

153

GeH₃

Germyl radical

²A₁

C_3v

154

GeH₃⁺

germyl cation

¹A₁^'

D_3h

155

CD₄

methane-d4

¹A₁

T_d

156

CH₂D₂

methane-d2

¹A₁

C_2v

157

CH₃D

methane-d

¹A₁

C_3v

158

CH₄

Methane

¹A₁

T_d

159

CH₄^-

Methane anion

²A₁

T_d

160

CH₄⁺

Methane cation

²B₁

C_2v

161

CH₄⁺

Methane cation

²T₂

T_d

162

CHD₃

methane-d3

¹A₁

C_3v

163

SiH₂D₂

silane-d2

164

SiH₄

Silane

¹A₁

T_d

165

GeH₄

Germane

¹A₁

T_d

166

SiH₅⁺

Silane, protonated

167

Nitrogen atom

⁴S

K_h

168

N^-

Nitrogen atom anion

³S

K_h

169

N⁺

Nitrogen atom cation

³P

K_h

170

Phosphorus atom

⁴S

K_h

171

P^-

Phosphorus atom anion

³P

K_h

172

P⁺

Phosphorus atom cation

³P

K_h

173

Vanadium atom

⁴F

K_h

174

V⁺

Vanadium atom cation

⁵D

K_h

175

Arsenic atomic

⁴S

K_h

176

As^-

Arsenic anion

³P

K_h

177

As⁺

Arsenic cation

³P

K_h

178

Imidogen

³Σ^-

C_∞v

179

Imidogen

¹Σ⁺

C_∞v

180

NH^-

Imidogen anion

²Π

C_∞v

181

NH⁺

imidogen cation

²Π

C_∞v

182

phosphorus monohydride

³Σ^-

C_∞v

183

phosphorus monohydride

¹Δ

C_∞v

184

PH^-

phosphorus monohydride anion

²Π

C_∞v

185

PH⁺

phosphorus monohydride cation

²Π

C_∞v

186

AsH

Arsenic monohydride

³Σ

C_∞v

187

AsH

Arsenic monohydride

¹Σ

C_∞v

188

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

189

ND₂

Amidogen-d2

²B₁

C_2v

190

NH₂

Amino radical

²B₁

C_2v

191

NH₂^-

amino anion

¹A₁

C_2v

192

NH₂⁺

Amino cation

³B₁

C_2v

193

NH₂⁺

Amino cation

¹A₁

C_2v

194

PH₂

Phosphino radical

²B₁

C_2v

195

PH₂^-

Phosphino anion

¹A₁

C_2v

196

PH₂⁺

Phosphino cation

¹A₁

C_2v

197

AsH₂

Arsenic dihydride

²A₁

C_2v

198

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

199

ND₃

Ammonia-d3

¹A₁

C_3v

200

NH₃

Ammonia

¹A₁

C_3v

201

NH₃^-

Ammonia anion

²A₁

C_3v

202

NH₃⁺

ammonia cation

²A₂^"

D_3h

203

PH₃

Phosphine

¹A₁

C_3v

204

PH₃⁺

Phosphine cation

²A₁

C_3v

205

AsH₃

Arsine

¹A₁

C_3v

206

AsH₃⁺

Arsine cation

²A₁

C_3v

207

AsH₄⁺

Arsonium

208

NH₄

Ammonium radical

209

NH₄⁺

ammonium cation

¹A₁

T_d

210

PH₄

Phosphoranyl radical

211

PH₄⁺

phosphonium cation

212

Oxygen atom

³S

K_h

213

O^-

Oxygen atom anion

²P

K_h

214

O⁺

Oxygen atom cation

⁴S

K_h

215

Sulfur atom

³P

K_h

216

Sulfur atom

217

S^-

Sulfur atom anion

²P

K_h

218

S⁺

Sulfur atom cation

⁴S

K_h

219

Selenium atom

³P

K_h

220

Se^-

Selenium atom anion

²P

K_h

221

Se⁺

Selenium atom cation

⁴S

K_h

222

Hydroxyl-d

²Π

C_∞v

223

Hydroxyl radical

²Π

C_∞v

224

OH^-

hydroxide anion

¹Σ

C_∞v

225

OH⁺

hydoxyl cation

³Σ

C_∞v

226

OH⁺

hydoxyl cation

¹Σ

C_∞v

227

Mercapto-d

²Π

C_∞v

228

Mercapto radical

²Π

C_∞v

229

HS^-

mercapto anion

¹Σ

C_∞v

230

HS⁺

sulfur monohydride cation

³Σ

C_∞v

231

CrH

Chromium hydride

⁶Σ

C_∞v

232

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

233

HSe

Selenium monohydride

²Π

C_∞v

234

HSe^-

selenium monohydride anion

¹Σ

C_∞v

235

HSe⁺

selenium monohydride cation

³Σ

C_∞v

236

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

237

D₂O

Deuterium oxide

¹A₁

C_2v

238

H₂O

Water

¹A₁

C_2v

239

H₂O^-

water anion

²A₁

C_2v

240

H₂O^-

water anion

²A^'

C_s

241

H₂O⁺

water cation

²B₁

C_2v

242

HDO

Water-d1

¹A₁

C_2v

243

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

244

H₂S

Hydrogen sulfide

¹A₁

C_2v

245

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

246

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

247

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

248

H₂Se

Hydrogen selenide

¹A₁

C_2v

249

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

250

H₃O⁺

hydronium cation

¹A₁

C_3v

251

H₃S⁺

Sulfonium cation

¹A₁

C_3v

252

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

253

Fluorine atom

²P

K_h

254

F^-

Fluorine atom anion

¹S

K_h

255

F⁺

Fluorine atom cation

³S

K_h

256

F⁺

Fluorine atom cation

¹D

K_h

257

Chlorine atom

²P

K_h

258

Cl^-

Chlorine atom anion

¹S

K_h

259

Cl⁺

Chlorine atom cation

³P

K_h

260

Cl⁺

Chlorine atom cation

¹D

K_h

261

Bromine atom

²P

K_h

262

Br^-

Bromine atom anion

¹S

K_h

263

Br⁺

Bromine atom cation

³P

K_h

264

Hydrofluoric acid-d

¹Σ

C_∞v

265

Hydrogen fluoride

¹Σ

C_∞v

266

HF^-

hydrogen fluoride anion

²Σ

C_∞v

267

HF⁺

hydrogen fluoride cation

²Π

C_∞v

268

DCl

Hydrochloric acid-d

¹Σ

C_∞v

269

HCl

Hydrogen chloride

¹Σ

C_∞v

270

HCl^-

hydrogen chloride anion

²Σ

C_∞v

271

HCl⁺

hydrogen chloride cation

²Π

C_∞v

272

HBr

hydrogen bromide

¹Σ

C_∞v

273

HBr^-

hydrogen bromide anion

²Σ

C_∞v

274

HBr⁺

hydrogen bromide cation

²Π

C_∞v

275

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

276

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

277

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

278

Neon atom

¹S

K_h

279

Neon atom

280

Ne^-

Neon atom anion

²S

K_h

281

Ne⁺

Neon atom cation

²P

K_h

282

Argon atom

¹S

K_h

283

Ar^-

Argon atom anion

²S

K_h

284

Ar⁺

Argon atom cation

²P

K_h

285

Krypton atom

¹S

K_h

286

Kr⁺

Krypton cation

²P

K_h

287

HeLi⁺

Helium Lithium cation

288

NeH

neon hydrogen

²Σ

C_∞v

289

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

290

ArH⁺

Argon hydride cation

¹Σ

C_∞v

291

KrH⁺

Protonated Krypton

¹Σ

C_∞v

292

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

293

Li₂

Lithium diatomic

¹Σ_g

D_∞v

294

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

295

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

296

NaLi

lithium sodium

¹Σ

C_∞v

297

NaLi^-

lithium sodium anion

²Σ

C_∞v

298

NaLi⁺

lithium sodium cation

²Σ

C_∞v

299

LiK

Lithium Potassium

¹Σ

C_∞v

300

Na₂

Sodium diatomic

¹Σ_g

D_∞h

301

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

302

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

303

NaK

Sodium Potassium

¹Σ

C_∞v

304

NaK⁺

Sodium Potassium diatomic cation

305

K₂

Potassium diatomic

¹Σ_g

D_∞h

306

Cu₂

Copper diatomic

¹Σ_g

D_∞h

307

LiBe

Lithium Beryllium

²Σ

C_∞v

308

LiMg

Lithium magnesium

²Σ

C_∞v

309

NaBe

Sodium Beryllium

²Σ

C_∞v

310

NaMg

Sodium Magnesium

²Σ

C_∞v

311

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

312

Be₂

Beryllium diatomic

³Π_g

D_∞h

313

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

314

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

315

BeMg

Beryllium Magnesium

¹Σ

C_∞v

316

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

317

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

318

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

319

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

320

LiB

Lithium boride

³Π

C_∞v

321

LiAl

Lithium Aluminum

322

NaAl

Sodium aluminum

¹Σ

C_∞v

323

BeB

Beryllium monoboride

²Π

C_∞v

324

B₂

Boron diatomic

³Σ_g

D_∞h

325

B₂

Boron diatomic

¹Σ_g

D_∞h

326

B₂

Boron diatomic

⁵Σ_u

D_∞h

327

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

328

B₂⁺

Boron diatomic cation

²Π

D_∞h

329

BAl

Boron Aluminum

³Σ

C_∞v

330

Al₂

Aluminum diatomic

³Σ_g

D_∞h

331

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

332

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

333

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

334

BGa

Boron Gallium

³Σ

C_∞v

335

AlGa

Aluminum Gallium

³Σ

C_∞v

336

AlGa

Aluminum Gallium

¹Σ

C_∞v

337

Ga₂

Gallium diatomic

³P_iu

338

HBBH

Diborane(2)

³Σ_G

D_∞h

339

LiBH₄

Lithium borohydride

¹A₁

C_3v

340

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

341

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

342

B₂H₆

Diborane

¹A_g

D_2h

343

B₂H₆⁺

Diborane cation

344

Al₂H₆

dialane

¹A_G

D_2h

345

Ga₂H₆

digallane

¹A_G

D_2h

346

LiC

Lithium Carbide

⁴Σ

C_∞v

347

BeC

Beryllium Carbide

³Σ^-

C_∞v

348

BeC

Beryllium Carbide

349

CaC

Calcium monocarbide

350

boron monocarbide

⁴Σ^-

C_∞v

351

boron monocarbide

²Π

C_∞v

352

BC^-

boron monocarbide anion

³Π_u

C_∞v

353

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

354

BC⁺

boron monocarbide cation

³Σ

C_∞v

355

BC⁺

boron monocarbide cation

¹Σ

C_∞v

356

AlC

Aluminum carbide

⁴Σ

C_∞v

357

BSi

Boron silicide

⁴Σ

C_∞v

358

BSi

Boron silicide

²Σ

C_∞v

359

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

360

C₂

Carbon diatomic

³Π_u

D_∞h

361

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

362

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

363

C₂⁺

carbon diatomic cation

²Π

D_∞h

364

SiC

silicon monocarbide

³Σ

C_∞v

365

SiC

silicon monocarbide

¹Σ

C_∞v

366

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

367

SiC⁺

silicon monocarbide cation

²Π

C_∞v

368

Si₂

Silicon diatomic

³Σ_g

D_∞h

369

Si₂

Silicon diatomic

¹Σ_g

D_∞h

370

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

371

Si₂⁺

silcon diatomic cation

²Π

D_∞h

372

GeC

Germanium monocarbide

¹Σ

C_∞v

373

GeC

Germanium monocarbide

374

SiGe

Silicon Germanium

375

Ge₂

Germanium diatomic

³Σ_g

D_∞h

376

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

377

C₂H

Ethynyl radical

²Σ

C_∞v

378

C₂H

Ethynyl radical

379

C₂H^-

Ethynyl anion

¹Σ

C_∞v

380

C₂H⁺

Ethynyl cation

³Π

C_∞v

381

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

382

ZnCH₂

Zinc methylene

³B₁

C_2v

383

ZnCH₂

Zinc methylene

¹A₁

C_2v

384

ZnCH₂

Zinc methylene

¹A^'

C_s

385

C₂H₂

Acetylene

¹Σ_g

D_∞h

386

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

387

C₂H₂⁺

acetylene cation

388

CCH₂

vinylidene

¹A₁

C_2v

389

CCH₂

vinylidene

³B₂

C_2v

390

H₂CC^-

vinylidene anion

391

HCCH^-

acetylene anion

392

HCCH^-

acetylene anion

393

Si₂H₂

disilyne

394

Si₂H₂

disilyne

395

Si₂H₂

disilyne

396

Si₂H₂

disilyne

397

CH₃Li

methyl lithium

¹A₁

C_3v

398

CuCH₃

monomethyl copper

¹A₁

C_3v

399

ZnCH₃

Zinc monomethyl

²A₁

C_3v

400

CH₂BH

methyleneborane

¹A₁

C_2v

401

C₂H₃

vinyl

²A^'

C_s

402

C₂H₃^-

vinyl anion

¹A^'

C_s

403

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

404

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

405

C₂H₄

Ethylene

¹A_g

D_2h

406

C₂H₄^-

Ethylene anion

²B_2g

D_2h

407

C₂H₄^-

Ethylene anion

²A_g

C_2h

408

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

409

C₂H₄⁺

Ethylene cation

²B₃

D₂

410

CH₃CH

methylmethylene

³A^"

C_s

411

CH₂SiH₂

silaethylene

¹A₁

C_2v

412

Si₂H₄

Disilene

413

Si₂H₄

Disilene

414

Si₂H₄

Disilene

415

CH₃BH₂

methylborane

¹A^'

C_s

416

C₂H₅

Ethyl radical

²A^'

C_s

417

C₂H₅^-

Ethyl anion

¹A^'

C_s

418

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

419

C₂H₅⁺

Ethyl cation

¹A^'

C_s

420

C₂H₆

Ethane

¹A_1g

D_3d

421

C₂H₆

Ethane

¹A₁^'

D_3h

422

C₂H₆⁺

ethane cation

²B_g

C_2h

423

C₂H₆⁺

ethane cation

²A_g

C_i

424

CH₃SiH₃

methyl silane

¹A₁

C₃

425

Si₂H₆

disilane

¹E_u

D_3d

426

GeH₃CH₃

methyl germane

¹A₁

C_3v

427

C₂H₇⁺

Ethane, protonated

¹A

C₂

428

LiN

Lithium Nitride

³Σ

C_∞v

429

LiN

Lithium Nitride

¹Σ

C_∞v

430

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

431

LiP

Lithium monophosphide

432

LiP

Lithium monophosphide

433

BeN

Beryllium mononitride

⁴Σ

C_∞v

434

BeN

Beryllium mononitride

²Π

C_∞v

435

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

436

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

437

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

438

MgN

Magnesium Nitride

439

MgN

Magnesium Nitride

440

BN^-

boron nitride anion

²Σ

C_∞v

441

AlN^-

aluminum mononitride anion

²Σ

C_∞v

442

AlN⁺

aluminum mononitride cation

²Π

C_∞v

443

Boron monophosphide

³Π

C_∞v

444

Boron monophosphide

¹Σ

C_∞v

445

AlP

Aluminum monophosphide

³Σ

C_∞v

446

AlP

Aluminum monophosphide

³Π

C_∞v

447

AlP

Aluminum monophosphide

¹Σ

C_∞v

448

GaN

Gallium mononitride

³Π

C_∞v

449

GaN

Gallium mononitride

¹Σ

C_∞v

450

GaP

Gallium monophosphide

³Σ

C_∞v

451

GaP

Gallium monophosphide

¹Σ

C_∞v

452

GaAs

Gallium arsenide

³Π

453

GaAs

Gallium arsenide

¹Σ

454

boron nitride

³Π

C_∞v

455

boron nitride

¹Σ

C_∞v

456

BN⁺

boron nitride cation

²Π

C_∞v

457

AlN

Aluminum nitride

³Π_i

C_∞v

458

AlN

Aluminum nitride

¹Σ

C_∞v

459

Cyano radical

²Σ

C_∞v

460

CN^-

cyanide anion

¹Σ

C_∞v

461

CN⁺

Cyano cation

¹Σ

C_∞v

462

Carbon monophosphide

²Σ

C_∞v

463

CP^-

carbon monophosphide anion

¹Σ

C_∞v

464

CP⁺

carbon monophosphide cation

³Σ

C_∞v

465

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

466

SiN

Silicon nitride

²Σ

C_∞v

467

SiN^-

silicon mononitride anion

¹Σ

C_∞v

468

SiN⁺

silicon mononitride cation

³Π

C_∞v

469

SiP

Silicon monophosphide

²Π

C_∞v

470

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

471

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

472

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

473

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

474

N₂

Nitrogen diatomic

475

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

476

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

477

Phosphorus mononitride

¹Σ

C_∞v

478

PN^-

phosphorus nitride anion

²Π

C_∞v

479

PN⁺

phosphorus nitride cation

²Π

C_∞v

480

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

481

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

482

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

483

AsN

Arsenic mononitride

¹Σ

C_∞v

484

AsP

Arsenic monophosphide

¹Σ

C_∞v

485

As₂

Arsenic diatomic

¹Σ_g

D_∞h

486

HNB

hydrogen nitrogen boron

²Σ

C_∞v

487

HNC

hydrogen isocyanide

¹Σ

C_∞v

488

HCN

Hydrogen cyanide

¹Σ

C_∞v

489

HCN^-

Hydrogen cyanide anion

²A^'

C_s

490

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

491

HNC⁺

hydrogen isocyanide cation

492

HCP

Phosphaethyne

¹Σ

C_∞v

493

HCP⁺

Phosphaethyne cation

494

NNH

Dinitrogen monohydride

²A^'

C_s

495

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

496

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

497

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

498

LiNH₂

lithium amide

499

HBNH

Boranimine

¹Σ

C_∞v

500

CNH₂

Aminomethylidyne radical

²B₂

C_2v

501

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

502

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

503

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

504

HCNH

methyleneazane

²A^'

CS cis

505

HCNH

methyleneazane

²A^'

CS trans

506

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

507

H₂NN

Isodiazene

508

N₂H₂

(E)-diazene

¹A_g

C_2h

509

N₂H₂

(Z)-Diazene

¹A₁

C_2v

510

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

511

CH₂NH

Methanimine

¹A^'

C_s

512

CH₂NH⁺

Methanimine cation

513

CHNH₂

aminomethylene

514

CHNH₂⁺

Aminocarbene cation

515

CH₂PH

Phosphaethene

¹A^'

C_s

516

BH₂NH₂

Boranamine

517

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

518

N₂H₄

Hydrazine

¹A

C₂

519

N₂H₄⁺

hydrazine cation

²A_G

C_2h

520

P₂H₄

Diphosphine

¹A

C₂

521

CH₃NH₂

methyl amine

¹A^'

C_s

522

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

523

CH₃PH₂

Methyl phosphine

¹A^'

C_s

524

SiH₃NH₂

Silane, amino

525

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

526

BH₃PH₃

borane phosphine

527

BH₃NH₃

borane ammonia

¹A₁

C_3v

528

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

529

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

530

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

531

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

532

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

533

N₂H₇⁺

ammonia ammonium dimer

534

LiO

lithium oxide

²Σ

C_∞v

535

LiO^-

lithium oxide anion

¹Σ

C_∞v

536

LiO^-

lithium oxide anion

³Σ

C_∞v

537

LiO⁺

lithium oxide cation

³Σ

C_∞v

538

LiO⁺

lithium oxide cation

¹Σ

C_∞v

539

LiS

Lithium monosulfide

²Π

C_∞v

540

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

541

NaO

sodium monoxide

²Σ

C_∞v

542

NaO^-

sodium oxide anion

¹Σ

C_∞v

543

NaO⁺

sodium oxide cation

³Σ

C_∞v

544

Potassium monoxide

²Σ

C_∞v

545

KO⁺

Potassium monoxide cation

³Σ

C_∞v

546

NaS

Sodium sulfide

²Π

C_∞v

547

CuO

Copper Monoxide

²Π

C_∞v

548

LiSe

Lithium monoselenide

549

BeO

beryllium oxide

¹Σ

C_∞v

550

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

551

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

552

BeS

beryllium sulfide

¹Σ

C_∞v

553

MgO

magnesium oxide

¹Σ⁺

C_∞v

554

MgO^-

magnesium oxide anion

²Σ

C_∞v

555

MgO⁺

magnesium oxide cation

²Π

C_∞v

556

CaO

Calcium monoxide

¹Σ

C_∞v

557

MgS

magnesium sulfide

¹Σ

C_∞v

558

MgS^-

magnesium sulfide anion

²Σ

C_∞v

559

MgS⁺

magnesium sulfide cation

²Π

C_∞v

560

CaS

Calcium sulfide

¹Σ

C_∞v

561

ZnO

zinc monoxide

¹Σ

C_∞v

562

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

563

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

564

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

565

boron monoxide

²Σ

C_∞v

566

BO^-

boron monoxide anion

¹Σ

C_∞v

567

AlO

Aluminum monoxide

²Σ

C_∞v

568

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

569

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

570

boron sulfide

²Σ

C_∞v

571

BS^-

boron monosulfide anion

¹Σ

C_∞v

572

BS⁺

boron monosulfide cation

¹Σ

C_∞v

573

AlS

Aluminum sulfide

²Σ

C_∞v

574

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

575

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

576

ScO

Scandium monoxide

²Σ

C_∞v

577

GaO

Gallium monoxide

²Σ

C_∞v

578

GaS

Gallium monosulfide

579

BO⁺

boron monoxide cation

¹Σ

C_∞v

580

Carbon monoxide

¹Σ

C_∞v

581

Carbon monoxide

³Π

C_∞v

582

CO^-

carbon monoxide anion

²Π

C_∞v

583

CO⁺

carbon monoxide cation

²Σ

C_∞v

584

carbon monosulfide

¹Σ

C_∞v

585

CS^-

carbon monosulfide anion

²Π

C_∞v

586

CS⁺

carbon monosulfide cation

²Σ

C_∞v

587

SiO

Silicon monoxide

¹Σ

C_∞v

588

SiO^-

silicon monoxide anion

²Π

C_∞v

589

SiO⁺

silicon monoxide cation

²Σ

C_∞v

590

SiS

silicon monosulfide

¹Σ

C_∞v

591

SiS^-

silicon monosulfide anion

²Π

C_∞v

592

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

593

TiO

Titanium monoxide

³Δ

C_∞v

594

CSe

Carbon monoselenide

¹Σ

C_∞v

595

CSe^-

Carbon monoselenide anion

²Π

C_∞v

596

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

597

GeO

Germanium monoxide

¹Σ

C_∞v

598

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

599

GeS

Germanium monosulfide

¹Σ

C_∞v

600

SiSe

Silicon Monoselenide

601

SiSe⁺

Silicon Monoselenide cation

602

GeSe

Germanium monoselenide

603

Nitric oxide

²Π

C_∞v

604

NO^-

nitric oxide anion

³Σ

C_∞v

605

NO^-

nitric oxide anion

¹Δ

C_∞v

606

NO⁺

nitric oxide cation

¹Σ

C_∞v

607

Mononitrogen monosulfide

²Π

C_∞v

608

NS^-

nitrogen sulfide anion

³Σ

C_∞v

609

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

610

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

611

Phosphorus monoxide

²Π

C_∞v

612

PO^-

phosphorus monoxide anion

³Σ

C_∞v

613

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

614

phosphorus sulfide

²Σ

C_∞v

615

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

616

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

617

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

618

Vanadium monoxide

⁴Σ^-

619

AsO

Arsenic monoxide

²Π

C_∞v

620

NSe

Nitrogen monoselenide

²Π

C_∞v

621

AsS

Arsenic monosulfide

²Π

C_∞v

622

PSe

Phosphorus monoselenide

²Π

C_∞v

623

AsSe

Arsenic monoselenide

²Π

C_∞v

624

O₂

Oxygen diatomic

³Σ_g

D_∞h

625

O₂

Oxygen diatomic

¹Δ_g

D_∞h

626

O₂^-

oxygen diatomic anion

²Π

D_∞h

627

O₂^--

dioxygen dianion

628

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

629

Sulfur monoxide

³Σ

C_∞v

630

Sulfur monoxide

¹Σ

C_∞v

631

SO^-

sulfur monoxide anion

²Π

C_∞v

632

SO⁺

sulfur monoxide cation

²Π

C_∞v

633

S₂

Sulfur diatomic

³Σ_g

D_∞h

634

S₂

Sulfur diatomic

¹Σ

D_∞h

635

S₂^-

sulfur diatomic anion

²Π

D_∞h

636

S₂⁺

sulfur diatomic cation

²Π

D_∞h

637

SeO

Selenium monoxide

³Σ

C_∞v

638

SeO

Selenium monoxide

¹?

C_∞v

639

SeO^-

selenium monoxide anion

²Π

C_∞v

640

SeO⁺

selenium monoxide cation

²Π

C_∞v

641

SeS

Selenium monosulfide

³Σ

C_∞v

642

SeS^-

selenium monosulfide anion

²Π

C_∞v

643

SeS⁺

selenium monosulfide cation

²Π

C_∞v

644

Se₂

Selenium diatomic

³Σ_g

D_∞h

645

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

646

Se₂^-

selenium diatomic anion

²Π

D_∞h

647

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

648

LiOH

lithium hydroxide

¹Σ

C_∞v

649

NaOH

sodium hydroxide

¹Σ

C_∞v

650

KOH

Potassium hydroxide

¹Σ

C_∞v

651

BeOH

beryllium monohydroxide

²A^'

C_s

652

BeOH

beryllium monohydroxide

²Σ

C_∞v

653

MgOH

magnesium hydroxide

²A^'

C_s

654

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

655

HBO

Boron hydride oxide

¹Σ

C_∞v

656

HBS

hydrogen boron sulfide

¹Σ

C_∞v

657

COH

Hydroxymethylidyne

658

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

659

HCO

Formyl radical

²A^'

C_s

660

HCO^-

formyl anion

¹A^'

C_s

661

HCO⁺

Formyl cation

¹Σ

C_∞v

662

HCS

Thioformyl radical

²A^'

C_s

663

HCS^-

Thioformyl anion

¹A^'

C_s

664

HCS^-

Thioformyl anion

³A^"

C_s

665

HCS⁺

Thioformyl cation

¹Σ

C_∞v

666

HNO

Nitrosyl hydride

¹A^'

C_s

667

HNO^-

Nitrosyl hydride anion

²A^"

C_s

668

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

669

NOH

Hydroxyimidogen

³A^"

C_s

670

NOH⁺

O-protonated nitric oxide

²A^'

C_s

671

HNS

Sulfur imide

¹A^'

C_s

672

HNS^-

Sulfur imide anion

²A

C_s

673

HO₂

Hydroperoxy radical

²A^"

C_s

674

HO₂^-

Hydroperoxy anion

¹A^'

C_s

675

HO₂⁺

Hydroperoxy cation

³A^"

C_s

676

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

677

HSO⁺

Sulfur Monoxide, S-protonated

678

SOH

Sulfur Hydroxide

679

SOH⁺

Sulfur Monoxide, protonated

680

HS₂

Thiosulfeno radical

²A^"

C_s

681

H₂CO

Formaldehyde

¹A₁

C_2v

682

H₂CO^-

formaldehyde anion

²A^'

C_s

683

H₂CO^-

formaldehyde anion

684

H₂CO⁺

formaldehyde cation

²B₂

C_2v

685

HOCH

hydroxycarbene

¹A^'

CS trans

686

HOCH

hydroxycarbene

¹A^'

CS cis

687

H₂CS

Thioformaldehyde

¹A₁

C_2v

688

H₂CS^-

thioformaldehyde anion

689

H₂CS^-

thioformaldehyde anion

690

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

691

H₂CSe

Selenoformaldehyde

692

H₂NO

nitroxide

²B₁

C_2v

693

H₂NO

nitroxide

²A^'

C_s

694

H₂O₂

Hydrogen peroxide

¹A

C₂

695

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

696

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

697

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

698

H₂OO

water oxide

699

HOSH

hydrogen thioperoxide

700

H₂S₂

Disulfane

¹A

C₂

701

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

702

H₂Se₂

hydrogen diselenide

703

CH₂OH

Hydroxymethyl radical

²A

C₁

704

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

705

CH₃O

Methoxy radical

²A^'

C₁

706

CH₃O^-

methoxy anion

¹A₁

C_3v

707

CH₃O⁺

Methoxy cation

³A₁

C_3v

708

CH₃S

thiomethoxy

²A^'

C_3v

709

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

710

NH₂OH

hydroxylamine

¹A^'

C_s

711

NH₂OH⁺

Hydroxylamine cation

712

NH₃O

Ammonia Oxide

¹A₁

C_3v

713

H₂POH

Phosphinous acid

¹A₁^'

CS trans

714

H₂POH

Phosphinous acid

¹A₁^'

CS cis

715

H₃PO

Phosphine oxide

¹A₁

C_3v

716

NH₂SH

Thiohydroxylamine

717

NH₂SH

Thiohydroxylamine

718

NH₃S

sulfidoazane

719

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

720

CH₃OH

Methyl alcohol

¹A^'

C_s

721

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

722

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

723

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

724

CH₃OH⁺

Methyl alcohol cation

²A

C₁

725

CH₃SH

Methanethiol

¹A^'

C_s

726

CH₃SH⁺

Methanethiol cation

²A^"

C_s

727

SiH₃OH

silanol

728

CH₃SeH

Methane selenol

¹A^'

C_s

729

NH₂OH₂⁺

protonated hydroxylamine

730

NH₃OH⁺

N-protonated hydroxylamine

731

H₂OH₂O

water dimer

¹A^'

C_s

732

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

733

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

734

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

735

LiF

lithium fluoride

¹Σ

C_∞v

736

LiCl

lithium chloride

¹Σ

C_∞v

737

LiCl^-

lithium chloride anion

²Σ

C_∞v

738

LiCl⁺

lithium chloride cation

²Π

C_∞v

739

NaF

sodium fluoride

¹Σ

C_∞v

740

NaF^-

sodium fluoride anion

²Σ

C_∞v

741

NaF⁺

sodium fluoride cation

²Σ

C_∞v

742

Potassium Fluoride

¹Σ

C_∞v

743

NaCl

Sodium Chloride

¹Σ

C_∞v

744

NaCl^-

sodium chloride anion

²Σ

C_∞v

745

NaCl⁺

sodium chloride cation

²Π

C_∞v

746

KCl

Potassium Chloride

¹Σ

C_∞v

747

CuF

Copper monofluoride

¹Σ

C_∞v

748

LiBr

Lithium Bromide

¹Σ

C_∞v

749

LiBr^-

lithium bromide anion

²Σ

C_∞v

750

LiBr⁺

lithium bromide cation

²Π

C_∞v

751

CuCl

Copper monochloride

¹Σ

C_∞v

752

NaBr

Sodium Bromide

¹Σ

C_∞v

753

NaBr^-

sodium bromide anion

²Σ

C_∞v

754

NaBr⁺

sodium bromide cation

²Π

C_∞v

755

KBr

Potassium Bromide

¹Σ

C_∞v

756

LiF^-

lithium fluoride anion

²Σ

C_∞v

757

LiF⁺

lithium fluoride cation

²Π

C_∞v

758

BeF

Beryllium monofluoride

²Σ

C_∞v

759

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

760

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

761

BeCl

beryllium monochloride

²Σ

C_∞v

762

MgF

Magnesium monofluoride

²Σ

C_∞v

763

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

764

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

765

CaF

Calcium monofluoride

²Σ

C_∞v

766

MgCl

magnesium monochloride

²Σ

C_∞v

767

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

768

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

769

CaCl

calcium monochloride

²Σ

C_∞v

770

TiCl

Titanium Monochloride

⁴Σ

C_∞v

771

ZnF

Zinc monofluoride

²Σ

C_∞v

772

ZnCl

Zinc monochloride

²Σ

C_∞v

773

CaBr

Calcium monobromide

774

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

775

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

776

Boron monofluoride

¹Σ

C_∞v

777

BF^-

Boron monofluoride anion

²Π

C_∞v

778

BF⁺

Boron monofluoride cation

²Σ

C_∞v

779

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

780

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

781

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

782

BCl

boron monochloride

¹Σ

C_∞v

783

BCl^-

boron monochloride anion

²Π

C_∞v

784

BCl⁺

boron monochloride cation

²Σ

C_∞v

785

AlCl

Aluminum monochloride

¹Σ

C_∞v

786

AlCl^-

aluminum monochloride anion

²Π

C_∞v

787

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

788

ScF

Scandium monofluoride

¹Σ

C_∞v

789

BBr

Boron monobromide

¹Σ

C_∞v

790

GaF

Gallium monofluoride

¹Σ

C_∞v

791

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

792

AlBr

Aluminum monobromide

793

GaCl

Gallium monochloride

¹Σ_G

C_∞v

794

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

795

GaBr

Gallium monobromide

796

Fluoromethylidyne

²Π

C_∞v

797

CF^-

carbon monofluoride anion

³Σ

C_∞v

798

CF^-

carbon monofluoride anion

¹Σ

C_∞v

799

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

800

CCl

carbon monochloride

²Π

C_∞v

801

CCl^-

carbon monochloride anion

³Σ

C_∞v

802

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

803

SiF

silicon monofluoride

²Π

C_∞v

804

SiF^-

silicon monofluoride anion

³Σ

C_∞v

805

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

806

SiCl

Clorosilylidyne

²Π

C_∞v

807

SiCl^-

silicon monochloride anion

³Σ

C_∞v

808

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

809

CBr

Carbon monobromide

²Π

C_∞v

810

GeF

Germanium monofluoride

²Π

C_∞v

811

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

812

GeCl

Germanium monochloride

²Π

C_∞v

813

GeCl⁺

Germanium monochloride cation

814

SiBr

Silicon monobromide

²Π

C_∞v

815

SiBr⁺

Silicon monobromide cation

816

nitrogen fluoride

³Σ

C_∞v

817

nitrogen fluoride

¹Σ

C_∞v

818

NF^-

nitrogen monofluorine anion

²Π

C_∞v

819

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

820

NCl

nitrogen monochloride

³Σ

C_∞v

821

NCl

nitrogen monochloride

¹Σ

C_∞v

822

NCl^-

nitrogen monochloride anion

²Π

C_∞v

823

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

824

phosphorus monofluoride

³Σ

C_∞v

825

phosphorus monofluoride

¹Δ

C_∞v

826

PF^-

phosphorus monofluoride anion

²Π

C_∞v

827

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

828

PCl

phosphorus chloride

³Σ

C_∞v

829

PCl

phosphorus chloride

¹Σ

C_∞v

830

PCl^-

phosphorus monochloride anion

²Π

C_∞v

831

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

832

AsF

Arsenic monofluoride

³Σ

C_∞v

833

AsF

Arsenic monofluoride

¹Δ

C_∞v

834

NBr

nitrogen monobromide

³Σ^-

C_∞v

835

AsCl

Arsenic monochloride

³Σ

C_∞v

836

PBr

Phosphorus monobromide

837

Oxygen monofluoride

²Π

C_∞v

838

FO^-

flourine oxide anion

¹Σ

C_∞v

839

FO⁺

fluorine monoxide cation

³Σ

C_∞v

840

ClO

Monochlorine monoxide

²Π

C_∞v

841

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

842

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

843

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

844

Monosulfur monofluoride

²Π

C_∞v

845

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

846

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

847

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

848

SCl

sulfur monochloride

²Π

C_∞v

849

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

850

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

851

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

852

BrO

Bromine monoxide

²Π

C_∞v

853

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

854

BrO⁺

Bromine monoxide cation

855

SeF

Selenium monofluoride

²Π

C_∞v

856

SBr

Sulfur monobromide radical

857

SBr⁺

Sulfur monobromide cation

858

SeCl

Selenium monochloride

²Π

C_∞v

859

SeBr

Selenium monobromide

860

BrCl

Bromine monochloride

¹Σ

C_∞v

861

F₂

Fluorine diatomic

¹Σ_g

D_∞h

862

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

863

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

864

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

865

ClF^-

clorine monofluoride anion

²Σ

C_∞v

866

ClF⁺

clorine monofluoride cation

²Π

C_∞v

867

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

868

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

869

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

870

BrF

Bromine monofluoride

¹Σ

C_∞v

871

BrF^-

bromine fluoride anion

²Σ

C_∞v

872

BrF⁺

bromine fluoride cation

²Π

C_∞v

873

BrCl^-

bromine chloride anion

²Σ

C_∞v

874

BrCl⁺

bromine chloride cation

²Π

C_∞v

875

Br₂

Bromine diatomic

¹Σ_g

D_∞h

876

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

877

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

878

HCF

Fluoromethylene

¹A^'

C_s

879

HCF

Fluoromethylene

³A^"

C_s

880

HCCl

Chloromethylene

¹A^'

C_s

881

HCCl

Chloromethylene

³A^"

C_s

882

HSiF

fluorosilylene

883

HSiCl

Chlorosilylene

884

HSiBr

monobromosilylene

885

CHBr

bromomethylene

¹A^'

C_s

886

CHBr

bromomethylene

³A^"

C_s

887

HOF

Hypofluorous acid

¹A^'

C_s

888

DOCl

Hypochlorous acid-d

¹A^'

C_s

889

HOCl

hypochlorous acid

¹A^'

C_s

890

HOCl⁺

hypochlorous acid cation

891

HOBr

Hypobromous acid

¹A^'

C_s

892

HOBr⁺

Hypobromous acid cation

²A^"

C_s

893

F₂H⁺

Fluorine, protonated

¹A^'

C_s

894

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

895

ClFH⁺

Chlorine fluoride, F-protonated

896

FClH⁺

Chlorine fluoride, Cl-protonated

897

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

898

CH₂Br

bromomethyl radical

²A^'

C_s

899

CH₂Br

bromomethyl radical

900

CH₂F

fluoromethyl radical

²A

C_s

901

CH₂F⁺

fluoromethyl cation

902

CH₂Cl⁺

chloromethyl cation

903

CH₂Cl

chloromethyl radical

²A^'

C_s

904

CH₂Cl

chloromethyl radical

²B₁

C_2v

905

NH₂F

monofluoroamine

¹A^'

C_s

906

NH₂Cl

chloramine

¹A^'

C_s

907

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

908

CH₃F⁺

methyl fluoride cation

909

CD₃F

methylfluoride-d3

¹A₁

C_3v

910

CH₃F

Methyl fluoride

¹A₁

C_3v

911

CD₃Cl

methyl chloride d3

¹A₁

C_3v

912

CH₃Cl

Methyl chloride

¹A₁

C_3v

913

CH₃Cl⁺

Methyl chloride cation

914

SiH₃F

monofluorosilane

¹A₁

C_3v

915

SiH₃Cl

chlorosilane

¹A₁

C₁

916

CH₃Br

methyl bromide

¹A₁

C_3v

917

GeH₃F

monofluorogermane

918

GeH₃Cl

monochlorogermane

919

SiH₃Br

bromosilane

¹A₁

C_3v

920

NH₃Cl⁺

protonated monochloroammonia

921

CH₃ClH⁺

methyl chloride, protonated

922

NH₄Cl

Ammonium chloride

923

LiNe⁺

Lithium Neon cation

924

Ne₂

Neon diatomic

¹Σ_g

D_∞h

925

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

926

Ar₂

Argon diatomic

¹S_g

D_∞h

927

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

928

Li₃

Lithium trimer

²B₂

C_2v

929

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

930

C₃

carbon trimer

¹Σ_g

D_∞h

931

C₃

carbon trimer

¹A₁

C_2v

932

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

933

SiC₂

Silicon dicarbide

934

C₃H₃

cyclopropenyl radical

²A^'

C_s

935

C₃H₃

Propargyl radical

²B₁

C_s

936

C₃H₃^-

Propargyl anion

¹A^'

C_s

937

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

938

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

939

C₃H₄

cyclopropene

¹A₁

C_2v

940

CH₂CCH₂

allene

¹A₁

D_2d

941

CH₃CCH

propyne

¹A^'

C_3v

942

C₃H₅

Allyl radical

²A₂

C_2v

943

C₃H₅⁺

Allyl cation

¹A₁

C_2v

944

CH₃CHCH

1-propenyl radical

²A^'

C_s

945

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

946

C₃H₆

Cyclopropane

¹A₁^'

D_3h

947

CH₂CHCH₃

Propene

¹A^'

C_s

948

C₃H₇

n-Propyl radical

²A^"

C₁

949

C₃H₇⁺

cyclopropane, protonated

950

CH₃CHCH₃

Isopropyl radical

²A

C₂

951

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

952

C₃H₈

Propane

¹A₁

C_2v

953

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

954

Si₃H₈

trisilane

955

LiCN

lithium cyanide

¹Σ

C*V LiCN

956

LiCN

lithium cyanide

¹A^'

C_s

957

LiCN

lithium cyanide

¹Σ

C*V LiNC

958

NaCN

Sodium Cyanide

¹Σ

C_∞v

959

NaCN

Sodium Cyanide

¹A

C_s

960

NaCN

Sodium Cyanide

¹Σ

C_∞v

961

KCN

Potassium cyanide

¹Σ

C_∞v

962

KCN

Potassium cyanide

¹Σ

C_∞v

963

KCN

Potassium cyanide

¹A^'

C_s

964

ZnCN

Zinc monocyanide

²Σ

C_∞v

965

ZnNC

Zinc isocyanide

²Σ

C_∞v

966

AlCN

Aluminum monocyanide

967

AlNC

Aluminum isocyanide

968

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

969

CNN

Diazocarbene

970

NCN

Cyanoimidogen

³Σ_g

D_∞h

971

NCN

Cyanoimidogen

¹Σ_g

D_∞h

972

N₃

azide radical

²Π_g

D_∞h

973

N₃^-

azide anion

¹Σ_G

D_∞h

974

N₃⁺

azide cation

³Σ_g

D_∞h

975

N₃⁺

azide cation

³Σ

C_∞v

976

HCCN

cyanomethylene

³A^"

C_s

977

HCCN

cyanomethylene

³Σ

C_∞v

978

HCCN

cyanomethylene

979

HN₃

hydrogen azide

¹A^'

C_s

980

HN₃⁺

Hydrazoic acid cation

981

HNCNH

diiminomethane

¹A

C₂

982

CH₂N₂

diazirine

¹A₁

C_2v

983

CH₂NN

diazomethane

¹A₁

C_2v

984

NH₂CN

cyanamide

¹A^'

C_s

985

NH₂CN

cyanamide

¹A₁

C_2v

986

HNNNH⁺

1,2-Triazadienium

987

NH₂NN⁺

hydrazoic acid, protonated

988

CH₃CN

Acetonitrile

¹A₁

C_3v

989

CH₃CN^-

acetonitrile anion

²E

C_3v

990

CH₃CN^-

acetonitrile anion

²A^'

C_s

991

CH₃CN⁺

Acetonitrile cation

²E

C_3v

992

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

993

CH₃NC

methyl isocyanide

¹A₁

C_3v

994

CHNCH₂

2H-Azirine

995

CHNHCH

1H-Azirine

996

H₂CCNH

Ethenimine

997

H₂CNCH

methyleneaminomethylene

998

HCCNH₂

Ethynamine

999

HCNCH₂⁺

2H-Azirine cation

1000

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

1001

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

1002

NH₂CNH⁺

cyanamide, cn protonated

1003

NH₃CN⁺

cyanamide, amine protonated

1004

CH₂CHNH

vinylazine

²A^"

CS cis

1005

CH₂CHNH

vinylazine

²A^"

CS trans

1006

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1007

NHCHNH₂

aminomethanimine

¹A

C₁

1008

C₂H₅N

Aziridine

¹A^'

C₁

1009

CH₂CHNH₂

aminoethene

¹A

C₁

1010

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1011

CH₃CHNH

ethanimine

¹A^'

CS NH up

1012

CH₃CHNH

ethanimine

¹A^'

CS NH down

1013

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1014

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1015

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1016

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1017

CH₃CH₂NH₂

Ethylamine

1018

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1019

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1020

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1021

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1022

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1023

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1024

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1025

Li₂S

dilithium sulfide

¹A₁

C_2v

1026

Na₂O

disodium monoxide

¹Σ_g

Linear

1027

Na₂O

disodium monoxide

¹A₁

C_2v

1028

Na₂S

Sodium sulfide

1029

Na₂S

Sodium sulfide

1030

LiO₂

Lithium dioxide

1031

NaO₂

Sodium superoxide

1032

CCO

Dicarbon monoxide

³Σ

C_∞v

1033

CCO

Dicarbon monoxide

¹Π

C_∞v

1034

CNO^-

fulminate

¹Σ

C_∞v

1035

NCO

isocyanato radical

²Π

C_∞v

1036

NCO^-

cyanate

¹Σ

C_∞v

1037

SCN

thiocyanato radical

²Π

C_∞v

1038

SCN^-

thiocyanide anion

¹Σ

C_∞v

1039

BO₂

Boron dioxide

²A^'

D_∞h

1040

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1041

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1042

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

1043

N₂O

Nitrous oxide

¹Σ

C_∞v

1044

N₂O^-

Nitrous oxide anion

²A^'

C_s

1045

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1046

NNS

Nitrogen sulfide

¹Σ

C_∞v

1047

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1048

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1049

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1050

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1051

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1052

OCS

Carbonyl sulfide

¹Σ

C_∞v

1053

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1054

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1055

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1056

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1057

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1058

TiO₂

Titanium dioxide

¹A₁

C_2v

1059

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1060

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1061

OCSe

Carbonyl selenide

¹Σ

C_∞v

1062

SCSe

Carbon sulfide selenide

1063

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1064

CSe₂

Carbon diselenide

¹A₁

D_∞h

1065

NO₂

Nitrogen dioxide

²A₁

C_2v

1066

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1067

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1068

NSO

sulfinyl amidogen

1069

PO₂

Phosphorus dioxide

²A₁

C_2v

1070

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1071

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1072

SNO

Nitrogen oxide sulfide

1073

AsO₂

Aresenic dioxide

²A₁

C_2v

1074

O₃

Ozone

¹A₁

C_s

1075

O₃^-

Ozone anion

²B₁

C_2v

1076

O₃⁺

Ozone cation

²A₁

C_2v

1077

SO₂

Sulfur dioxide

¹A₁

C_2v

1078

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1079

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1080

SSO

Disulfur monoxide

¹A^'

C_s

1081

S₃

Sulfur trimer

¹A₁

C_2v

1082

S₃

Sulfur trimer

1083

S₃^-

Sulfur trimer anion

²B₁

C_2v

1084

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1085

SeO₂

Selenium dioxide

¹A₁

C_2v

1086

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1087

HCCO

ketenyl radical

²Π

C_∞v

1088

HCCO

ketenyl radical

²A^"

C_s

1089

HCNO

fulminic acid

¹Σ

C_∞v

1090

HCNO

fulminic acid

¹A^'

C_s

1091

HNCO

Isocyanic acid

¹A^'

C_s

1092

HOCN

cyanic acid

¹A^'

C_s

1093

HNCS

Isothiocyanic acid

1094

HNCS

Isothiocyanic acid

1095

HSCN

thiocyanic acid

¹A^'

C_s

1096

HCO₂^-

formate anion

¹A₁

C_2v

1097

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1098

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1099

HCOO

formate neutral radical

²A^'

C_s

1100

HOCO

Hydrocarboxyl radical

¹A^'

cis

1101

HOCO

Hydrocarboxyl radical

¹A^'

trans

1102

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1103

HNO₂

Nitrous acid

¹A^'

C_s

1104

O₃H⁺

protonated ozone

¹A^'

C_s

1105

O₃H⁺

protonated ozone

1106

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1107

C₂H₂O

Oxirene

¹A₁

C_2v

1108

CH₂CO

Ketene

¹A₁

C_2v

1109

CH₂CO⁺

Ketene cation

²B₁

C_2v

1110

HCCOH

ethynol

¹A^'

C_s

1111

CH₂CS

Thioketene

1112

Be(OH)₂

Beryllium hydroxide

1113

Be(OH)₂

Beryllium hydroxide

1114

Be(OH)₂

Beryllium hydroxide

1115

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1116

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1117

NH₂NO

Nitrosamide

¹A

C₁

1118

CH₂O₂

Dioxirane

¹A₁

C_2v

1119

H₂COO

Dioxymethyl radical

²A^'

C_s

1120

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1121

HCOOH

Formic acid

¹A^'

C_s

1122

HCOOH

Formic acid

1123

H₂O₃

Hydrogen trioxide

¹A

C₂

1124

HSSSH

trisulfane

¹A

C₂

1125

HSSSH

trisulfane

¹A^'

C_s

1126

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1127

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1128

BH₃CO

Borane carbonyl

¹A₁

C_3v

1129

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1130

CH₂CHO

Vinyloxy radical

²A^"

C_s

1131

CH₂COH⁺

ketene, protonated

1132

CH₃CO

Acetyl radical

²A^'

C_s

1133

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1134

CH₂NOH

formaldoxime

¹A^'

C_s

1135

CH₃NO

nitrosomethane

¹A^'

C_s

1136

CHONH₂

formamide

¹A^'

Planar

1137

CHONH₂

formamide

¹A

Non-Planar

1138

CNOH₃

1,2-oxaziridine

¹A

C₁

1139

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1140

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1141

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1142

CHSNH₂

thioformamide

1143

NHCHSH

Methanimidothioic acid

1144

CH₂OOH

CH2OOH radical

²A

C₁

1145

CH₃OO

methylperoxy radical

²A^"

C_s

1146

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1147

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1148

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1149

C₂H₄O⁺

ethylene oxide cation

1150

CH₂CHOH

ethenol

¹A^'

C_s

1151

CH₃CHO

Acetaldehyde

¹A^'

C_s

1152

CH₃CHO⁺

acetaldehyde cation

1153

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1154

C₂H₄S

Thiirane

¹A₁

C_2v

1155

CH₂CHSH

Ethenethiol

1156

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1157

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1158

NH₂CHOH⁺

Formamide, O-protonated

1159

CH₂(OH)₂

methanediol

¹A

C₂

1160

CH₃OOH

Methyl peroxide

¹A

C₁

1161

CH₃SSH

Hydrogen methyl disulfide

1162

HSCH₂SH

Methanedithiol

1163

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1164

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1165

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1166

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1167

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1168

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1169

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1170

CH₃OCH₂

methoxymethyl radical

²A

C₁

1171

NH₂CH₂OH

aminomethanol

1172

CH₃CH₂OH

Ethanol

¹A^'

C_s

1173

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1174

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1175

CH₃CH₂SH

ethanethiol

¹A

C₁

1176

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1177

CH₃SCH₃⁺

dimethyl sulfide cation

1178

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1179

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1180

H₂OCH₃OH

water methanol dimer

¹A

C₁

1181

CuF₂

Copper difluoride

²Π_g

D_∞h

1182

CuF₂

Copper difluoride

1183

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1184

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1185

FCN

Cyanogen fluoride

¹Σ

C_∞v

1186

ClCN

chlorocyanogen

¹Σ

C_∞v

1187

BrCN

Cyanogen bromide

¹Σ

C_∞v

1188

FBO

Boron monofluoride monoxide

1189

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1190

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1191

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1192

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1193

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1194

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1195

BeBr₂

Beryllium bromide

1196

CaBr₂

Calcium dibromide

1197

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1198

FCO

Carbonyl fluoride

²A^'

C_s

1199

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1200

ClCO

carbonyl monochloride

²A^'

C_s

1201

BF₂

Boron difluoride radical

²A₁

C_2v

1202

FNO

Nitrosyl fluoride

¹A^'

C_s

1203

ClNO

Nitrosyl chloride

¹A^'

C_s

1204

FNS

Thionitrosyl fluoride

¹A^'

C_s

1205

FSN

Thiazyl fluoride

¹A^'

C_s

1206

OPCl

Phosphorus oxychloride

1207

BrNO

Nitrosyl bromide

¹A^'

C_s

1208

CF₂

Difluoromethylene

¹A₁

D_∞h

1209

CF₂

Difluoromethylene

³B₁

C_2v

1210

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1211

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1212

CFCl

chlorofluoromethylene

¹A^'

C_s

1213

SiF₂

Silicon difluoride

¹A₁

C_2v

1214

SiF₂

Silicon difluoride

³B₁

C_2v

1215

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1216

CCl₂

dichloromethylene

¹A₁

C_2v

1217

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1218

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1219

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1220

GeF₂

Germanium difluoride

¹A₁

C_2v

1221

GeCl₂

Germanium dichloride

¹A₁

C_2v

1222

CBr₂

dibromomethylene

¹A₁

C_2v

1223

CBr₂

dibromomethylene

³B₁

C_2v

1224

FOO

Dioxygen monofluoride radical

²A^"

C_s

1225

FOO⁺

Fluorine dioxide cation

1226

ClOO

chloroperoxy radical

²A^"

C_s

1227

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1228

OClO

Chlorine dioxide

²B₁

D_∞h

1229

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1230

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1231

ClSO

Sulfur chloride oxide

²A^"

C_s

1232

ClS₂

Sulfur chloride

²A^"

C_s

1233

BrOO

Bromine dioxide

1234

OBrO

Bromine dioxide radical

²B₁

C_2v

1235

NF₂

Difluoroamino radical

²B₁

C_2v

1236

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1237

PF₂

Phosphorus difluoride

1238

PF₂⁺

Phosphorus difluoride cation

1239

FClO

chlorosyl fluoride

¹A^'

C_s

1240

F₂O

Difluorine monoxide

¹A₁

C_2v

1241

ClOF

Chlorine hypofluorite

¹A^'

C_s

1242

SF₂

sulfur difluoride

¹A₁

C_2v

1243

SF₂^-

sulfur difluoride anion

²A^'

C_s

1244

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1245

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1246

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1247

SCl₂

Sulfur dichloride

¹A₁

C_2v

1248

SeF₂

Selenium difluoride

1249

BrOCl

Bromine hypochlorite

¹A^'

C_s

1250

SeCl₂

Selenium Dichloride

1251

SBr₂

Sulfur dibromide

1252

SeBr₂

Selenium dibromide

1253

BrOBr

Bromine oxide

¹A₁

C_2v

1254

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1255

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1256

Br₃^-

tribromide anion

1257

SFCl

Sulfur chloride fluoride

1258

HCCF

Fluoroacetylene

¹Σ

C_∞v

1259

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1260

HCCCl

Chloroacetylene

¹Σ

C_∞v

1261

HCCBr

bromoacetylene

¹Σ

C_∞v

1262

HFCO⁺

formyl fluoride cation

²A^'

C_s

1263

COHCl

Formyl chloride

¹A^'

C_s

1264

COHBr

Formyl bromide

¹A^'

C_s

1265

BHF₂

Difluoroborane

¹A₁

C_2v

1266

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1267

CHCl₂

dichloromethyl radical

²B₁

C_2v

1268

CHCl₂

dichloromethyl radical

²A^'

C_s

1269

CHF₂

difluoromethyl radical

²A

C_s

1270

CHF₂⁺

difluoromethyl cation

1271

CHFCl

Chlorofluoromethyl radical

1272

CHFCl⁺

Chlorofluoromethyl cation

1273

CHCl₂⁺

dichloromethyl cation

1274

CHBr₂

dibromomethyl radical

1275

HOClO

Chlorous acid

¹A

C₁

1276

NHF₂

difluoramine

1277

NHCl₂

dichloroamine

1278

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1279

CH₂FCl

fluorochloromethane

¹A^'

C_s

1280

SiH₂F₂

difluorosilane

1281

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1282

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1283

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1284

CH₂Br₂

dibromomethane

¹A₁

C_2v

1285

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1286

CH₃MgBr

Methyl Magnesium Bromide

1287

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1288

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1289

CH₂FOH

fluoromethanol

1290

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1291

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1292

CHClCH₃

1-chloroethyl radical

²A

C₁

1293

C₂H₅F

fluoroethane

¹A^'

C_s

1294

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1295

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1296

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1297

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1298

C₄

Carbon tetramer

³Σ_g

D_∞h

1299

C₄

Carbon tetramer

1300

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1301

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1302

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1303

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1304

C₄H₄

cyclobutadiene

¹A_g

D_2h

1305

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1306

C₄H₄

Tetrahedrane

1307

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1308

C₄H₆

1-Methylcyclopropene

¹A

C₁

1309

C₄H₆

Cyclobutene

¹A₁

C_2v

1310

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1311

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1312

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1313

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1314

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1315

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1316

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1317

C₄H₈

methylcyclopropane

¹A^'

C_s

1318

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1319

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1320

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1321

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1322

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1323

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1324

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1325

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1326

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1327

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1328

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1329

Li₃N

trilithium nitride

¹A^'

D_3h

1330

Li₃N

trilithium nitride

¹A₁

C_3v

1331

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1332

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1333

P₄

Phosphorus tetramer

¹A₁

T_d

1334

As₄

Arsenic tetramer

¹A₁

T_d

1335

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1336

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1337

H₂CNCN

cyanamide, methylene

1338

HNCCNH

Ethenediimine

1339

C₃H₃N

acrylonitrile

¹A^'

C_s

1340

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1341

CH₃N₃

methyl azide

¹A^'

C_s

1342

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1343

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1344

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1345

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1346

CH₅N₃

Guanidine

¹A

C₁

1347

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1348

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1349

H₂NCHCHNH₂

diaminoethylene

1350

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1351

CH₆N₃⁺

guanidinium

¹A₁

D₃

1352

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1353

CH₇N₃

triaminomethane

1354

C₄H₈

cyclobutane

¹A₁

D_2d

1355

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1356

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1357

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1358

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1359

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1360

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1361

N(SiH₃)₃

trisilylamine

1362

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1363

(CH₃)₃NH⁺

protonated trimethyl amine

1364

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1365

K₂O₂

dipotassium dioxide

1366

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1367

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1368

ONNO

NO dimer

¹A_g

trans C2H

1369

ONNO

NO dimer

¹A₁

cis C2V

1370

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1371

CO₃

Carbon trioxide

¹A₁

C_2v

1372

CO₃^--

carbonate

¹A₁^'

D_3h

1373

CS₃^--

Carbonotrithioate

1374

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1375

NO₃^-

nitrate anion

¹A₁^'

D_3h

1376

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1377

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1378

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1379

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1380

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1381

SO₃^--

Sulfate dianion

1382

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1383

SeO₃

selenium trioxide

¹A₁^'

D_3h

1384

S₄

Sulfur tetramer

1385

S₄

Sulfur tetramer

1386

S₄

Sulfur tetramer

1387

HCO₃^-

bicarbonate anion

1388

HNO₃

Nitric acid

¹A^'

C_s

1389

HSO₃

Hydroxysulfonyl radical

²A

C₁

1390

NH₂NO₂

nitramide

¹A^'

C_s

1391

C₃H₂O

Propadienal

1392

C₃H₂O

Propadienal

1393

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1394

H₂CO₃

Carbonic acid

¹A₁

C_2v

1395

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1396

H₂SO₃

Sulfurous acid

¹A^'

C_s

1397

C₂H₃NO

Nitrosoethylene

1398

CH₃NCO

methylisocyante

1399

HOCH₂CN

cyanomethanol

1400

CH₃COO^-

acetate anion

¹A^'

eclipsed

1401

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1402

CH₃ONO

Methyl nitrite

¹A^'

C₁

1403

NH₂COOH

Carbamic acid

¹A^'

C_s

1404

NH₂COOH

Carbamic acid

¹A

C₁

1405

H₃BO₃

Boric acid

¹A^'

C_3h

1406

H₃AlO₃

Aluminum hydroxide

1407

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1408

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1409

C₃H₄O

allenol

¹A^'

C_s

1410

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1411

C₃H₄O

Methylketene

¹A^'

C_s

1412

CH₂CHCHO

Acrolein

¹A^'

C_s

1413

CH₂CHCHO

Acrolein

1414

NH₂CONH₂

Urea

¹A

C₂

1415

NH₂CONH₂

Urea

¹A^'

C_s

1416

NH₂CONH₂

Urea

¹A₁

C_2v

1417

NH₂CSNH₂

Thiourea

¹A

C₂

1418

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1419

CH₃COOH

Acetic acid

¹A^'

C_s

1420

CH₃OCHO

methyl formate

¹A^'

C_s

1421

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1422

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1423

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1424

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1425

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1426

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1427

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1428

CH₂C(OH)NH₂

1-amino vinyl alchohol

1429

CH₃C(OH)=NH

Ethaninidic acid

1430

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1431

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1432

CH₃CONH₂

Acetamide

¹A^'

C₁

1433

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1434

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1435

CH₃CSNH₂

Ethanethioamide

1436

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1437

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1438

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1439

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1440

C₃H₅OH

Cyclopropanol

¹A

C₁

1441

C₃H₆O

2-Propen-1-ol

¹A

C₁

1442

C₃H₆O

Acetone enol

¹A^'

C_s

1443

C₃H₆O

Oxetane

¹A₁

C_2v

1444

C₃H₆O

Oxetane

¹A^'

C_s

1445

C₃H₆O

Propylene oxide

¹A

C₁

1446

CH₃CH₂CHO

Propanal

¹A^'

C_s

1447

CH₃COCH₃

Acetone

¹A₁

C_2v

1448

CH₃COCH₃^-

acetone anion

²A^'

C_s

1449

C₃H₆S

Thietane

¹A^'

C_s

1450

C₃H₆S

Thiirane, methyl-

¹A

C₁

1451

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1452

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1453

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1454

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1455

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1456

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1457

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1458

C₃H₇OH

1-Propanol

¹A^'

C_s

1459

C₃H₇OH

1-Propanol

1460

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1461

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1462

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1463

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1464

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1465

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1466

Li₂F₂

Lithium fluoride dimer

1467

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1468

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1469

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1470

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1471

FNO₂

Nitryl fluoride

¹A₁

C_2v

1472

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1473

ClNO₂

Nitryl chloride

¹A₁

C_2v

1474

ClONO

chlorine nitrite

¹A^'

CS cis

1475

BrONO

Bromine nitrite

¹A^'

CS trans

1476

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1477

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1478

CF₂O

Carbonic difluoride

¹A₁

C_2v

1479

CF₂O⁺

Carbonic difluoride cation

1480

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1481

CCl₂O

Phosgene

¹A₁

C_2v

1482

Cl₂CS

Thiophosgene

¹A₁

C_2v

1483

COBr₂

Carbonic dibromide

¹A₁

C_2v

1484

BF₃

Borane, trifluoro-

¹A^'

D_3h

1485

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1486

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1487

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1488

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1489

BF₃⁺

boron trifluoride cation

1490

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1491

BClF₂

Chlorodifluoroborane

1492

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1493

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1494

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1495

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1496

BCl₃⁺

Boron Trichloride cation

1497

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1498

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1499

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1500

BBr₃

Boron tribromide

¹A₁^'

D_3h

1501

ClO₃^-

chlorate anion

¹A₁

C_3v

1502

CF₃

Trifluoromethyl radical

²A₁

C_3v

1503

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1504

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1505

CF₂Cl

difluorochloromethyl radical

1506

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1507

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1508

CFCl₂

dichlorofluoromethyl radical

1509

CCl₃

Trichloromethyl radical

²A₁

C₃

1510

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1511

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1512

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1513

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1514

CBr₃

tribromomethyl radical

1515

FOOF

Perfluoroperoxide

¹A

C₂

1516

ClO₂F

Chloryl fluoride

¹A^'

C_s

1517

F₂SO

Thionyl Fluoride

¹A^'

C_s

1518

ClOOCl

Dichlorine dioxide

¹A

C₂

1519

FSSF

Difluorodisulfane

¹A

C₂

1520

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1521

SOCl₂

thionyl chloride

¹A^'

C_s

1522

SSCl₂

Thiothionyl chloride

1523

SeOCl₂

selenium oxychloride

¹A^'

C_s

1524

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1525

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1526

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1527

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1528

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1529

NCl₃

nitrogen trichloride

¹A₁

C_3v

1530

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1531

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1532

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1533

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1534

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1535

ClSSCl

Disulfur dichloride

¹A

C₂

1536

SF₃

Sulfur trifluoride

²A^'

C_s

1537

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1538

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1539

BrF₃

Bromine trifluoride

¹A₁

C_2v

1540

HClO₃

Chloric Acid

¹A^'

C_s

1541

HClO₃

Chloric Acid

¹A

C₁

1542

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1543

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1544

SiHF₃

trifluorosilane

1545

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1546

CDCl₃

trichloromethane-d

¹A₁

C_3v

1547

CHCl₃

Chloroform

¹A₁

C_3v

1548

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1549

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1550

CHFClBr

fluorochlorobromomethane

¹A

C₁

1551

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1552

CHBr₂F

dibromofluoromethane

1553

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1554

CHBr₃

bromoform

¹A₁

C_3v

1555

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1556

AsF₃H⁺

Arsenic trifluoride, protonated

1557

C₂H₂F₂

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

¹A_g

C_2h

1558

C₂H₂F₂

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

¹A₁

C_2v

1559

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1560

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1561

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1562

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1563

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1564

CHClCHCl

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

¹A_g

C_2h

1565

CHClCHCl

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

¹A₁

C_2v

1566

CHBrCHBr

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

1567

CHBrCHBr

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

1568

CH₃COF

Acetyl fluoride

¹A^'

NULL

1569

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1570

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1571

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1572

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1573

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1574

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1575

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1576

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1577

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1578

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1579

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1580

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1581

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1582

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1583

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1584

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1585

CH₂CHCH₂F

Allyl Fluoride

1586

CH₂CHCH₂F

Allyl Fluoride

1587

CH₃CHCHF

trans-1-Fluoro-1-propene

1588

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1589

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1590

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1591

CH₂FCH₂OH

2-fluoroethanol

1592

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1593

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1594

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1595

CH₂FCH₂CH₃

1-Fluoropropane

1596

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1597

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1598

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1599

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1600

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1601

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1602

B₅H₉

pentaborane9

1603

C₅H₄

pentatetraene

1604

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1605

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1606

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1607

C₅H₆

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

¹A^'

C_s

1608

C₅H₆

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

¹A^'

C_s

1609

C₅H₆

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

¹A^'

C_s

1610

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1611

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1612

C₅H₆

Propellane

¹A₁

D_3h

1613

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1614

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1615

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1616

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1617

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1618

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1619

C₅H₈

1,4-Pentadiene

¹A

C₂

1620

C₅H₈

1-pentyne

¹A^'

C_s

1621

C₅H₈

2,3-Pentadiene

¹A

C₁

1622

C₅H₈

Bicyclo[1.1.1]pentane

1623

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1624

C₅H₈

Cyclopentene

¹A^'

C_s

1625

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1626

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1627

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1628

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1629

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1630

C₅H₁₀

Cyclopentane

¹A

C₁

1631

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1632

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1633

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1634

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1635

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1636

C₅H₁₂

Pentane

¹A₁

C_2v

1637

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1638

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1639

C₃H₂N₂

Malononitrile

¹A₁

C_s

1640

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1641

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1642

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1643

C₄H₄N

pyrrolide radical

²A₂

C_2v

1644

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1645

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1646

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1647

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1648

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1649

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1650

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1651

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1652

C₄H₅N

Pyrrole

¹A₁

C_2v

1653

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1654

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1655

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1656

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1657

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1658

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1659

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1660

C₅H₈

Spiropentane

¹A₁

D_2d

1661

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1662

C₄H₉N

Pyrrolidine

¹A^'

C_s

1663

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1664

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1665

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1666

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1667

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1668

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1669

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1670

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1671

B₂O₃

diboron trioxide

1672

B₂O₃

diboron trioxide

1673

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1674

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1675

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1676

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1677

PO₄^---

phosphate

¹A₁

T_d

1678

SO₄^--

sulfate

¹A₁

T_d

1679

HOONO₂

peroxy nitric acid

¹A

C₁

1680

HSO₄^-

bisulfate anion

¹A^'

C_s

1681

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1682

CHOCOOH

oxo acetic acid

¹A^'

C_s

1683

CHOOCHO

diformyl ether

1684

H₂SO₄

Sulfuric acid

¹A

C₁

1685

H₂SeO₄

Selenic acid

¹A

C₂

1686

C₃H₃NO

Isoxazole

¹A^'

C_s

1687

C₃H₃NO

Oxazole

¹A^'

C_s

1688

C₃H₃NS

Thiazole

1689

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1690

H₃PO₄

Phosphoric Acid

¹A

C₃

1691

C₄H₄O

Furan

¹A₁

C₂

1692

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1693

C₄H₄S

Thiophene

¹A₁

C_2v

1694

C₄H₄Se

selenophene

1695

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1696

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1697

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1698

C₃H₄O₂

propanedial

¹A

C₁

1699

C₃H₄O₂

propenalol

¹A^'

C_s

1700

HOCHCCHOH

allenediol

¹A

C₂

1701

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1702

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1703

CH₂CHCONH₂

Acrylamide

¹A

C_s

1704

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1705

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1706

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1707

H₂NCH₂COOH

Glycine

¹A^'

C_s

1708

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1709

C₄H₆O

cis-2-butenal

¹A

C_s

1710

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1711

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1712

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1713

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1714

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1715

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1716

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1717

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1718

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1719

CH₂CHSCHCH₂

Divinyl sulfide

1720

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1721

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1722

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1723

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1724

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1725

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1726

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1727

C₃H₇NO

dimethylformamide

¹A^'

C_s

1728

C₃H₇NO

Propanamide

¹A^'

C₁

1729

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1730

C₄H₈O

Cyclobutanol

¹A^'

C₁

1731

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1732

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1733

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1734

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1735

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1736

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1737

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1738

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1739

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1740

C₃H₈O₂

Propylene glycol

¹A

C₁

1741

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1742

C₄H₁₀O

1-Butanol

¹A^'

C_s

1743

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1744

C₄H₁₀O

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

¹A

C₁

1745

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1746

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1747

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1748

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1749

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1750

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1751

C₄H₉SH

1-Butanethiol

1752

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1753

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1754

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1755

FNO₃

Fluorine nitrate

¹A^'

C_s

1756

ClONO₂

Chlorine nitrate

¹A^'

C_s

1757

BrONO₂

Bromine nitrate

¹A^'

C_s

1758

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1759

ClO₄^-

perchlorate anion

¹A₁

T_d

1760

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1761

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1762

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1763

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1764

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1765

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1766

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1767

CF₄

Carbon tetrafluoride

¹A₁

T_d

1768

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1769

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1770

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1771

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1772

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1773

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1774

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1775

CCl₄

Carbon tetrachloride

¹A₁

T_d

1776

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1777

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1778

CBrCl₂F

bromodichlorofluoromethane

1779

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1780

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1781

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1782

CBr₂ClF

dibromochlorofluoromethane

1783

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1784

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1785

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1786

CBr₄

Carbon tetrabromide

¹A₁

T_d

1787

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1788

GeBr₄

Germanium tetrabromide

1789

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1790

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1791

SeF₄

Selenium tetrafluoride

1792

SCl₄

Sulfur tetrachloride

1793

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1794

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1795

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1796

HClO₄

perchloric acid

¹A

C_s

1797

HSO₃F

Fluorosulfonic acid

¹A

C₁

1798

CF₃OH

trifluoromethanol

¹A^'

C_s

1799

CH₂ClCCCl

1,3-dichloropropyne

1800

CHCl₂CCH

3,3-dichloropropyne

1801

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1802

CHCl₂CHO

dichloroacetaldehyde

1803

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1804

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1805

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1806

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1807

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1808

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1809

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1810

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1811

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1812

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1813

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1814

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1815

CH₂FCH₂CH₂F

1,3-difluoropropane

1816

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1817

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1818

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1819

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1820

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1821

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1822

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1823

CH₃CClCHCH₃

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

¹A^'

C_s

1824

CH₃CClCHCH₃

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

¹A^'

C_s

1825

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1826

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1827

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1828

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1829

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1830

C₂H₂N₂O

Furazan

1831

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1832

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1833

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1834

C₆H₄

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

¹A_g

C_s

1835

C₆H₄

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

¹A₁

C_2v

1836

C₆H₄

Benzyne

¹A₁

C_2v

1837

C₆H₅

phenyl

²A₁

C_2v

1838

C₆H₅^-

phenyl anion

¹A₁

C_2v

1839

C₆H₆

Prismane

1840

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1841

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1842

C₆H₆

Benzene

¹A_1g

D_6h

1843

C₆H₆

Benzvalene

¹A₁

C_2v

1844

C₆H₆

Dewar Benzene

1845

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1846

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1847

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1848

C₆H₈

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

¹A_g

C_s

1849

C₆H₈

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

¹A^'

C_2h

1850

C₆H₈

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

¹A₁

C_2v

1851

C₆H₈

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

¹A₁

C_2v

1852

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1853

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1854

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1855

C₆H₈

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

¹A_g

D_2h

1856

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1857

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1858

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1859

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1860

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1861

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1862

C₆H₁₀

1-Hexyne

¹A^'

C_s

1863

C₆H₁₀

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

¹A_g

C_2h

1864

C₆H₁₀

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

¹A^'

C_s

1865

C₆H₁₀

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

¹A^'

C_s

1866

C₆H₁₀

2-Hexyne

¹A^'

C₁

1867

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1868

C₆H₁₀

cyclohexene

¹A

C₂

1869

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1870

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1871

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1872

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1873

C₆H₁₂

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

¹A_g

C_2h

1874

C₆H₁₂

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

¹A^'

C_s

1875

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1876

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1877

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1878

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1879

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1880

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1881

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1882

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1883

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1884

C₆H₁₂

Cyclohexane

¹A

twist boat

1885

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1886

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1887

C₆H₁₂

hex-1-ene

¹A^'

C_s

1888

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1889

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1890

C₆H₁₄

Hexane

¹A_g

C_2h

1891

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1892

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1893

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1894

N₃P₃

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

1895

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1896

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1897

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1898

CH₃N₅

5-Aminotetrazole

¹A

C₁

1899

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1900

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1901

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1902

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1903

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1904

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1905

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1906

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1907

C₅H₅N

Pyridine

¹A₁

C_2v

1908

B₃N₃H₆

borazine

¹A₁^'

D_3h

1909

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1910

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1911

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1912

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1913

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1914

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1915

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1916

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1917

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1918

C₅H₉N

Pentanenitrile

¹A^'

C_s

1919

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1920

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1921

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1922

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1923

C₅H₁₁N

Piperidine

¹A^'

NH axial

1924

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1925

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1926

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1927

C₂O₄^--

oxalate anion

¹A₁

D_2d

1928

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1929

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1930

C₃H₂O₃

vinylene carbonate

1931

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1932

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1933

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1934

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1935

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1936

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1937

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1938

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1939

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1940

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1941

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1942

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1943

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1944

C₄H₅NS

4-Methylthiazole

¹A

C₁

1945

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1946

C₅H₆O

2H-Pyran

1947

C₅H₆O

2-methylfuran

¹A^'

C_s

1948

C₅H₆O

3-Methylfuran

¹A^'

C_s

1949

C₅H₆O

Pentadienal

1950

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1951

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1952

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1953

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1954

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1955

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1956

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1957

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1958

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1959

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1960

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1961

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1962

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1963

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1964

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1965

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1966

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1967

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1968

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1969

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1970

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1971

C₄H₇NO

Methacrylamide

¹A

C₁

1972

C₄H₇NO

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

¹A^'

C₁

1973

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1974

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1975

C₃H₇ONO

Propyl nitrite

¹A

C₁

1976

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1977

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1978

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1979

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1980

NH₂COOC₂H₅

Urethane

¹A

C₁

1981

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1982

C₅H₈O

Cyclopentanone

¹A

C₂

1983

C₅H₈O

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

¹A

C₁

1984

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1985

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1986

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1987

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1988

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1989

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1990

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1991

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1992

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1993

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1994

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1995

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1996

C₄H₉NO

Butanamide

¹A

C₁

1997

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1998

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1999

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

2000

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

2001

C₅H₁₀O

Cyclopentanol

¹A

C₁

2002

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

2003

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2004

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2005

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2006

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2007

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2008

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2009

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2010

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2011

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2012

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2013

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2014

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2015

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2016

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2017

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2018

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2019

C₅H₁₂O

2-Pentanol

¹A

C₁

2020

C₅H₁₂O

3-Pentanol

¹A

C₁

2021

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2022

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2023

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2024

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2025

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2026

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2027

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2028

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2029

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2030

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2031

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2032

C₅H₁₂S

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

¹A^'

C₁

2033

C₄F₂

difluorobutadiyne

2034

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2035

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2036

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

2037

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2038

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2039

C₂ClF₃

Ethene, chlorotrifluoro-

2040

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2041

CFClCClF

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

¹A_G

C_2h

2042

CFClCFCl

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

¹A₁

C_2v

2043

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2044

C₂Br₄

tetrabromoethene

2045

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2046

SiF₅^-

silicon pentafluoride anion

2047

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2048

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2049

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2050

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2051

SF₅

Sulfur pentafluoride

²A₁

C_4v

2052

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2053

BrF₅

bromine pentafluoride

¹A₁

C_4v

2054

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2055

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2056

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2057

CHFClCHClF

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

¹A_G

C_i

2058

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2059

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2060

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2061

CHFClCHFCl

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

¹A

C₂

2062

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2063

CHCl₂CHCl₂

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

2064

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2065

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2066

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2067

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2068

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2069

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2070

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2071

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2072

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2073

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2074

C₄H₈Cl₂

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

¹A_g

C_i

2075

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2076

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2077

C₄H₈O₂

Butanoic acid

¹A

C₁

2078

C₆H₅CH₂

benzyl radical

²B₁

C_s

2079

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2080

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2081

C₆H₅CH₃

toluene

¹A^'

C_s

2082

C₇H₈

Norbornadiene

¹A₁

C_2v

2083

C₇H₁₂

Norbornane

¹A₁

C_2v

2084

C₇H₁₄

cycloheptane

¹A

C₂

2085

C₇H₁₆

2-methylhexane

¹A

C₁

2086

C₇H₁₆

3-methylhexane

¹A

C₁

2087

C₇H₁₆

heptane

¹A₁

C_2v

2088

CH(CN)₃

tricyanomethane

2089

HN=C=C(CN)₂

Dicyanoketenimine

2090

C₆H₅NH₂

aniline

¹A^'

C_s

2091

C₆H₁₃N

cyclohexanamine

¹A

C₁

2092

C₆H₁₅N

triethylamine

¹A

C₃

2093

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2094

N₂O₅

Dinitrogen pentoxide

C₂

2095

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2096

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2097

C₅H₄O₂

furfural

¹A^'

OCCO cis

2098

C₅H₄O₂

furfural

¹A^'

OCCO trans

2099

C₆H₅O

phenoxy radical

²B₁

C_2v

2100

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2101

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2102

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2103

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2104

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2105

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2106

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2107

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2108

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2109

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2110

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2111

C₆H₅OH

phenol

¹A^'

C_s

2112

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2113

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2114

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2115

C₅H₈O₂

Acetylacetone

¹A

C₂

2116

C₇H₁₀

Norbornene

2117

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2118

C₆H₁₂O

Oxepane

2119

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2120

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2121

F₂CCCF₂

tetrafluoroallene

2122

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2123

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2124

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2125

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2126

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2127

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2128

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2129

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2130

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2131

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2132

C₆H₅Br

bromobenzene

¹A₁

C_2v

2133

C₈H₆

Calicene

¹A₁

C_2v

2134

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2135

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2136

C₈H₆

Pentalene

¹A_g

C_2h

2137

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2138

C₈H₈

cubane

¹A_1G

O_h

2139

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2140

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2141

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2142

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2143

C₈H₁₆

cyclooctane

¹A₁

D_4d

2144

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2145

C₈H₁₈

Octane

¹A_G

C_2h

2146

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2147

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2148

S₄N₄

Tetrasulfur tetranitride

2149

S₈

Octasulfur

¹A₁

D_4d

2150

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2151

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2152

C₆H₅OCH₃

Anisole

¹A^'

C_s

2153

C₅H₉NO₂

Proline

¹A

C₁

2154

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2155

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2156

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2157

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2158

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2159

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2160

CF₂ClCF₂Cl

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

¹A_g

C_2h

2161

CF₂ClCFCl₂

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

¹A

C₁

2162

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2163

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2164

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2165

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2166

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2167

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2168

C₆H₄Cl₂

1,4-dichlorobenzene

2169

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2170

C₉H₈

Indene

¹A^'

C_s

2171

C₉H₈

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

¹A₁

D_2d

2172

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2173

C₉H₂₀

Nonane

¹A₁

C_2v

2174

C(CN)₄

tetracyanomethane

¹A₁

T_d

2175

C₅H₄N₄

purine

¹A

C_s

2176

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2177

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2178

C₆H₅COOH

benzoic acid

¹A^'

C_s

2179

CH₃COC₆H₅

acetophenone

¹A

C₁

2180

C₃Cl₃N₃

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

¹A₁^'

D_3h

2181

C₃F₆

hexafluoropropene

2182

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2183

C₈H₁₈O

1-Octanol

2184

C₁₀H₈

Azulene

¹A₁

C_2v

2185

C₁₀H₈

naphthalene

¹A_g

D_2h

2186

C₁₀H₁₀

bullvalene

2187

C₁₀H₁₆

adamantane

¹A₁

T_d

2188

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2189

C₁₀H₂₂

Decane

¹A_G

C_2h

2190

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2191

C₄F₆

perfluorobutadiene

¹A

C₂

2192

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2193

C₃F₈

perfluoropropane

¹A₁

C_2v

2194

Fe(CO)₅

Iron pentacarbonyl

¹A₁

C_4v

2195

Fe(CO)₅

Iron pentacarbonyl

¹A₁^'

D_3h

2196

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2197

C₁₂H₈

biphenylene

¹A_g

D_2h

2198

C₁₂H₁₀

biphenyl

¹A

D₂

2199

C₁₂H₁₀

Heptalene

¹A

C₂

2200

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2201

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2202

S₂F₁₀

disulphur decafluoride

2203

C₁₃H₁₀

Fluorene

2204

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2205

C₁₄H₁₄

Bibenzyl

¹A

C₂

2206

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2207

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2208

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2209

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2210

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2211

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	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SnH₄	Stannane	snh4
11	Sb	Antimony atom	sb
12	SbH	Antimony monohydride	sbh
13	SbH₃	Stibine	sbh3
14	Cr	Chromium atom	cr
15	Te	Tellurium atom	te
16	Te⁺	Tellurium atom cation	te+
17	TeH	Telluryl radical	teh
18	H₂Te	Hydrogen Telluride	h2te
19	Mn	Manganese atom	mn
20	I	Iodine atom	iodine
21	I^-	Iodine atom anion	iodine-
22	I⁺	Iodine atom cation	iodine+
23	HI	Hydrogen iodide	hi
24	HI⁺	Hydrogen iodide cation	hi+
25	H₂I⁺	Iodonium	h2i+
26	Fe	Iron atom	fe
27	Xe	Xenon atom	xe
28	XeH⁺	Xenon, protonated	xeh+
29	Co	Cobalt atom	cobalt
30	Ni	Nickel atom	ni
31	TiN	Titanium mononitride	tin
32	SbN	Antimony nitride	sbn
33	TeO	Tellurium monoxide	teo
34	Te₂	Tellurium diatomic	te2
35	LiI	Lithium Iodide	lii
36	NaI	Sodium Iodide	nai
37	KI	Potassium Iodide	ki
38	ZnF^-	Zinc monofluoride anion	znf-
39	ZnF⁺	Zinc monofluoride cation	znf+
40	AlI	Aluminum monoiodide	ali
41	SbF	Antimony monofluoride	sbf
42	SbCl	Antimony monochloride	sbcl
43	IO	Iodine monoxide	io
44	IF	Iodine monofluoride	if
45	ICl	Iodine monochloride	icl
46	IBr	Iodine monobromide	ibr
47	I₂	Iodine diatomic	i2
48	I₂⁺	Iodine diatomic cation	i2+
49	HOI	Hypoiodous acid	hoi
50	FHF	Hydrogen difluoride	fhf
51	CH₃I	methyl iodide	ch3i
52	SiH₃I	Silyl Iodide	sih3i
53	CuCN	Copper cyanide	cucn
54	HCNN	diazomethyl radical	hcnn
55	NH₂BHNH₂	diaminoborane	nh2bhnh2
56	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
57	SCTe	Carbon sulfide Telluride	scte
58	TeO₂	Tellurium Dioxide	teo2
59	CS₂H⁺	Carbon disulfide, protonated	cs2h+
60	HNNO	nitrosoazane	hnno
61	CH₃CO^-	Acetyl anion	ch3co-
62	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
63	ICN	Cyanogen iodide	icn
64	INO	Nitrosyl iodide	ino
65	I₃^-	triiodide	i3-
66	HFCO	formyl fluoride	hfco
67	CH₂FI	fluoroiodomethane	ch2fi
68	CH₂ClI	chloroiodomethane	ch2cli
69	CH₂BrI	bromoiodomethane	ch2bri
70	CH₂I₂	Diiodomethane	ch2i2
71	CH₂CHF⁺	fluoroethene cation	ch2chf+
72	C₂H₃I	Vinyl iodide	c2h3i
73	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
74	C₂H₅I	Ethyl iodide	c2h5i
75	XeF₂	Xenon difluoride	xef2
76	B(CH₃)₃	trimethylborane	bme3
77	SiH(CH₃)₃	trimethylsilane	trimsi
78	C₃H₇N	Azetidine	azet
79	Li₂O₂	dilithium dioxide	li2o2
80	TeO₃	Tellurium trioxide	teo3
81	C₂H₂CO	cyclopropenone	c2h2co
82	HCCCHO	2-propynal	hcccho
83	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
84	H₂CS₃	thiocarbonic acid	h2cs3
85	NH₂CONH₂⁺	Urea cation	urea+
86	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
87	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
88	Na₂F₂	Sodium Fluoride Dimer	na2f2
89	AlBr₃	Aluminum Bromide	albr3
90	ClO₃	Chlorine trioxide	clo3
91	BrO₃^-	Bromate anion	bro3-
92	SbF₃	Antimony Trifluoride	sbf3
93	SbCl₃	Antimony Trichloride	sbcl3
94	AsBr₃	Arsenic tribromide	asbr3
95	NI₃	Nitrogen triiodide	ni3
96	PI₃	Phosphorus triiodide	pi3
97	IF₃	iodone trifluoride	if3
98	CHF₂I	difluoroiodomethane	chf2i
99	CHFClI	fluorochloroiodomethane	chfcli
100	CHCl₂I	dichloroiodomethane	chcl2i
101	CHI₃	Iodoform	chi3
102	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
103	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
104	CH₂CFCH₃	2-fluoropropene	2fpro
105	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
106	C₅H₇	1,3-pentadienyl radical	pdyl
107	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
108	C₂H₃N₃	1H-1,2,4-Triazole	c288880
109	C₄H₅N	2H-pyrrole	pyrrole2
110	C₄H₅N	3H-pyrrole	pyrrole3
111	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
112	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
113	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
114	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
115	C₄H₄O⁺	Furan cation	furan+
116	C₂H₄O₃	trioxolane124	triox
117	C₄H₈O	Furan, tetrahydro-	thf
118	C₄H₁₀O⁺	1-Butanol cation	butanol1+
119	CCl₄⁺	Carbon tetrachloride cation	ccl4+
120	CF₃I	trifluoroiodomethane	cf3i
121	CCl₃I	trichloroiodomethane	ccl3i
122	CFClBrI	fluorochlorobromoiodomethane	cfclbri
123	CF₂I₂	difluorodiiodomethane	cf2i2
124	CCl₂I₂	dichlorodiiodomethane	ccl2i2
125	CBr₃I	tribromoiododmethane	cbr3i
126	CI₄	tetraiodomethane	ci4
127	SiI₄	silicon tetraiodide	sii4
128	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
129	CHClCCHCl	1,3-dichloroallene	chclcchcl
130	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
131	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
132	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
133	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
134	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
135	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
136	C₄H₉F	1-fluorobutane	butaf1
137	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
138	XeF₄	Xenon tetrafluoride	xef4
139	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
140	C₆H₆⁺	Benzene cation	c6h6+
141	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
142	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
143	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
144	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
145	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
146	C₅H₅N	E-2,4-pentadienenitrile	bdcn
147	Li₂CO₃	Lithium Carbonate	li2co3
148	C₄H₄O₂	2(5H)-Furanone	furanone
149	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
150	C₅H₁₀O	Pentanal	pal
151	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
152	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
153	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
154	C₂FCl₃	fluorotrichloroethene	c2fcl3
155	SbCl₅	Antimony pentachloride	sbcl5
156	IF₅	pentafluoroiodine	if5
157	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
158	C₇H₈	cycloheptatriene	cht
159	C₇H₈	Quadricyclane	qucy
160	C₆H₇N	2-Methylpyridine	mp
161	C₆H₁₃N	2-Methylpiperidine	pip2m
162	C₆H₅SH	Benzenethiol	phsh
163	C₄H₈O₂S	Sulfolane	sulfolane
164	CH(C₂H₃)₃	trivinyl methane	tvm
165	C₆H₁₂O	hexanal	c6h12o
166	CF₃COCl	trifluoroacetyl chloride	cf3cocl
167	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
168	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
169	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
170	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
171	CH₃C₆H₄CH₃	meta-xylene	mxylene
172	CH₃C₆H₄CH₃	paraxylene	pxylene
173	C₆H₅CN	phenyl cyanide	phcn
174	C₄O₄^--	squarate dianion	c4o4--
175	C₄H₄N₂O₂	Uracil	uracil
176	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
177	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
178	IF₇	Iodine heptafluoride	if7
179	C₆H₄F₂	metadifluorobenzene	mdfb
180	C₈H₇N	Indole	indole
181	Fe(C₅H₅)₂	ferrocene	fecp2
182	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
183	C₁₂H₈	Acenaphthylene	acenaph
184	C₁₄H₁₀	Phenanthrene	phenanthrene
185	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

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

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

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

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+

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

HFCO

formyl fluoride

hfco

CH₂FI

fluoroiodomethane

ch2fi

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂I₂

Diiodomethane

ch2i2

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

NH₂CONH₂⁺

Urea cation

urea+

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

Na₂F₂

Sodium Fluoride Dimer

na2f2

AlBr₃

Aluminum Bromide

albr3

ClO₃

Chlorine trioxide

clo3

BrO₃^-

Bromate anion

bro3-

SbF₃

Antimony Trifluoride

sbf3

SbCl₃

Antimony Trichloride

sbcl3

AsBr₃

Arsenic tribromide

asbr3

NI₃

Nitrogen triiodide

ni3

PI₃

Phosphorus triiodide

pi3

IF₃

iodone trifluoride

if3

CHF₂I

difluoroiodomethane

chf2i

CHFClI

fluorochloroiodomethane

chfcli

100

CHCl₂I

dichloroiodomethane

chcl2i

101

CHI₃

Iodoform

chi3

102

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

103

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

104

CH₂CFCH₃

2-fluoropropene

2fpro

105

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

106

C₅H₇

1,3-pentadienyl radical

pdyl

107

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

108

C₂H₃N₃

1H-1,2,4-Triazole

c288880

109

C₄H₅N

2H-pyrrole

pyrrole2

110

C₄H₅N

3H-pyrrole

pyrrole3

111

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

112

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

113

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

114

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

115

C₄H₄O⁺

Furan cation

furan+

116

C₂H₄O₃

trioxolane124

triox

117

C₄H₈O

Furan, tetrahydro-

thf

118

C₄H₁₀O⁺

1-Butanol cation

butanol1+

119

CCl₄⁺

Carbon tetrachloride cation

ccl4+

120

CF₃I

trifluoroiodomethane

cf3i

121

CCl₃I

trichloroiodomethane

ccl3i

122

CFClBrI

fluorochlorobromoiodomethane

cfclbri

123

CF₂I₂

difluorodiiodomethane

cf2i2

124

CCl₂I₂

dichlorodiiodomethane

ccl2i2

125

CBr₃I

tribromoiododmethane

cbr3i

126

CI₄

tetraiodomethane

ci4

127

SiI₄

silicon tetraiodide

sii4

128

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

129

CHClCCHCl

1,3-dichloroallene

chclcchcl

130

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

131

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

132

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

133

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

134

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

135

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

136

C₄H₉F

1-fluorobutane

butaf1

137

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

138

XeF₄

Xenon tetrafluoride

xef4

139

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

140

C₆H₆⁺

Benzene cation

c6h6+

141

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

142

C₆H₁₂

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

dmcb12t

143

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

144

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

145

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

146

C₅H₅N

E-2,4-pentadienenitrile

bdcn

147

Li₂CO₃

Lithium Carbonate

li2co3

148

C₄H₄O₂

2(5H)-Furanone

furanone

149

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

150

C₅H₁₀O

Pentanal

pal

151

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

152

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

153

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

154

C₂FCl₃

fluorotrichloroethene

c2fcl3

155

SbCl₅

Antimony pentachloride

sbcl5

156

IF₅

pentafluoroiodine

if5

157

C₄H₈Cl₂

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

c2211678

158

C₇H₈

cycloheptatriene

cht

159

C₇H₈

Quadricyclane

qucy

160

C₆H₇N

2-Methylpyridine

161

C₆H₁₃N

2-Methylpiperidine

pip2m

162

C₆H₅SH

Benzenethiol

phsh

163

C₄H₈O₂S

Sulfolane

sulfolane

164

CH(C₂H₃)₃

trivinyl methane

tvm

165

C₆H₁₂O

hexanal

c6h12o

166

CF₃COCl

trifluoroacetyl chloride

cf3cocl

167

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

168

CF₃CHCl₂

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

cf3chcl2

169

CHCl₂CClF₂

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

chcl2cclf2

170

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

171

CH₃C₆H₄CH₃

meta-xylene

mxylene

172

CH₃C₆H₄CH₃

paraxylene

pxylene

173

C₆H₅CN

phenyl cyanide

phcn

174

C₄O₄^--

squarate dianion

c4o4--

175

C₄H₄N₂O₂

Uracil

uracil

176

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

177

CF₃CCl₃

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

cf3ccl3

178

IF₇

Iodine heptafluoride

if7

179

C₆H₄F₂

metadifluorobenzene

mdfb

180

C₈H₇N

Indole

indole

181

Fe(C₅H₅)₂

ferrocene

fecp2

182

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

183

C₁₂H₈

Acenaphthylene

acenaph

184

C₁₄H₁₀

Phenanthrene

phenanthrene

185

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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