CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP4 /6-31G*

Jump to calculations not yet done

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 anion	²A₁	C_3v
161	CH₄⁺	Methane cation	²B₁	C_2v
162	CH₄⁺	Methane cation	²T₂	T_d
163	CH₄⁺	Methane cation	²B₂	D_2d
164	CHD₃	methane-d3	¹A₁	C_3v
165	SiH₂D₂	silane-d2
166	SiH₄	Silane	¹A₁	T_d
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	NH	Imidogen	³Σ^-	C_∞v
181	NH	Imidogen	¹Σ⁺	C_∞v
182	NH^-	Imidogen anion	²Π	C_∞v
183	NH⁺	imidogen cation	²Π	C_∞v
184	PH	phosphorus monohydride	³Σ^-	C_∞v
185	PH	phosphorus monohydride	¹Δ	C_∞v
186	PH^-	phosphorus monohydride anion	²Π	C_∞v
187	PH⁺	phosphorus monohydride cation	²Π	C_∞v
188	AsH	Arsenic monohydride	³Σ	C_∞v
189	AsH	Arsenic monohydride	¹Σ	C_∞v
190	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
191	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
201	ND₃	Ammonia-d3	¹A₁	C_3v
202	NH₃	Ammonia	¹A₁	C_3v
203	NH₃^-	Ammonia anion	²A₁	C_3v
204	NH₃⁺	ammonia cation	²A₂^"	D_3h
205	PH₃	Phosphine	¹A₁	C_3v
206	PH₃⁺	Phosphine cation	²A₁	C_3v
207	AsH₃	Arsine	¹A₁	C_3v
208	AsH₃⁺	Arsine cation	²A₁	C_3v
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	DO	Hydroxyl-d	²Π	C_∞v
224	OH	Hydroxyl radical	²Π	C_∞v
225	OH^-	hydroxide anion	¹Σ	C_∞v
226	OH⁺	hydoxyl cation	³Σ	C_∞v
227	OH⁺	hydoxyl cation	¹Σ	C_∞v
228	DS	Mercapto-d	²Π	C_∞v
229	HS	Mercapto radical	²Π	C_∞v
230	HS^-	mercapto anion	¹Σ	C_∞v
231	HS⁺	sulfur monohydride cation	³Σ	C_∞v
232	CrH	Chromium hydride	⁶Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	D₂O	Deuterium oxide	¹A₁	C_2v
239	H₂O	Water	¹A₁	C_2v
240	H₂O^-	water anion	²A₁	C_2v
241	H₂O^-	water anion	²A^'	C_s
242	H₂O⁺	water cation	²B₁	C_2v
243	HDO	Water-d1	¹A₁	C_2v
244	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
245	H₂S	Hydrogen sulfide	¹A₁	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 cation	²Π	C_∞v
367	Si₂	Silicon diatomic	³Σ_g	D_∞h
368	Si₂	Silicon diatomic	¹Σ_g	D_∞h
369	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
370	Si₂⁺	silcon diatomic cation	²Π	D_∞h
371	GeC	Germanium monocarbide	¹Σ	C_∞v
372	GeC	Germanium monocarbide
373	SiGe	Silicon Germanium
374	Ge₂	Germanium diatomic	³Σ_g	D_∞h
375	C₂H	Ethynyl radical	²Σ	C_∞v
376	C₂H^-	Ethynyl anion	¹Σ	C_∞v
377	C₂H⁺	Ethynyl cation	³Π	C_∞v
378	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
379	ZnCH₂	Zinc methylene	³B₁	C_2v
380	ZnCH₂	Zinc methylene	¹A^'	C_s
381	C₂H₂	Acetylene	¹Σ_g	D_∞h
382	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
383	C₂H₂⁺	acetylene cation
384	CCH₂	vinylidene	¹A₁	C_2v
385	CCH₂	vinylidene	³B₂	C_2v
386	H₂CC^-	vinylidene anion
387	HCCH^-	acetylene anion
388	HCCH^-	acetylene anion
389	CH₃Li	methyl lithium	¹A₁	C_3v
390	CuCH₃	monomethyl copper	¹A₁	C_3v
391	ZnCH₃	Zinc monomethyl	²A₁	C_3v
392	CH₂BH	methyleneborane	¹A₁	C_2v
393	C₂H₃	vinyl	²A^'	C_s
394	C₂H₃^-	vinyl anion	¹A^'	C_s
395	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
396	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
397	C₂H₄	Ethylene	¹A_g	D_2h
398	C₂H₄^-	Ethylene anion	²B_2g	D_2h
399	C₂H₄^-	Ethylene anion	²A_g	C_2h
400	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
401	C₂H₄⁺	Ethylene cation	²B₃	D₂
402	CH₃CH	methylmethylene	³A^"	C_s
403	CH₂SiH₂	silaethylene	¹A₁	C_2v
404	Si₂H₄	Disilene
405	CH₃BH₂	methylborane	¹A^'	C_s
406	C₂H₅	Ethyl radical	²A^'	C_s
407	C₂H₅^-	Ethyl anion	¹A^'	C_s
408	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
409	C₂H₆	Ethane	¹A_1g	D_3d
410	C₂H₆	Ethane	¹A₁^'	D_3h
411	C₂H₆⁺	ethane cation	²B_g	C_2h
412	CH₃SiH₃	methyl silane	¹A₁	C₃
413	Si₂H₆	disilane	¹E_u	D_3d
414	GeH₃CH₃	methyl germane	¹A₁	C_3v
415	C₂H₇⁺	Ethane, protonated	¹A	C₂
416	LiN	Lithium Nitride	³Σ	C_∞v
417	LiN	Lithium Nitride	¹Σ	C_∞v
418	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
419	LiP	Lithium monophosphide
420	LiP	Lithium monophosphide
421	BeN	Beryllium mononitride	⁴Σ	C_∞v
422	BeN	Beryllium mononitride	²Π	C_∞v
423	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
424	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
425	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
426	MgN	Magnesium Nitride
427	MgN	Magnesium Nitride
428	BN^-	boron nitride anion	²Σ	C_∞v
429	AlN^-	aluminum mononitride anion	²Σ	C_∞v
430	AlN⁺	aluminum mononitride cation	²Π	C_∞v
431	BP	Boron monophosphide	³Π	C_∞v
432	BP	Boron monophosphide	¹Σ	C_∞v
433	AlP	Aluminum monophosphide	³Σ	C_∞v
434	AlP	Aluminum monophosphide	³Π	C_∞v
435	AlP	Aluminum monophosphide	¹Σ	C_∞v
436	GaN	Gallium mononitride	³Π	C_∞v
437	GaN	Gallium mononitride	¹Σ	C_∞v
438	GaP	Gallium monophosphide	³Σ	C_∞v
439	GaP	Gallium monophosphide	¹Σ	C_∞v
440	GaAs	Gallium arsenide	³Π
441	GaAs	Gallium arsenide	¹Σ
442	BN	boron nitride	³Π	C_∞v
443	BN	boron nitride	¹Σ	C_∞v
444	BN⁺	boron nitride cation	²Π	C_∞v
445	AlN	Aluminum nitride	³Π_i	C_∞v
446	AlN	Aluminum nitride	¹Σ	C_∞v
447	CN	Cyano radical	²Σ	C_∞v
448	CN^-	cyanide anion	¹Σ	C_∞v
449	CN⁺	Cyano cation	¹Σ	C_∞v
450	CP	Carbon monophosphide	²Σ	C_∞v
451	CP^-	carbon monophosphide anion	¹Σ	C_∞v
452	CP⁺	carbon monophosphide cation	³Σ	C_∞v
453	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
454	SiN^-	silicon mononitride anion	¹Σ	C_∞v
455	SiN⁺	silicon mononitride cation	³Π	C_∞v
456	SiP	Silicon monophosphide	²Π	C_∞v
457	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
458	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
459	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
460	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
461	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
462	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
463	PN	Phosphorus mononitride	¹Σ	C_∞v
464	PN^-	phosphorus nitride anion	²Π	C_∞v
465	PN⁺	phosphorus nitride cation	²Π	C_∞v
466	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
467	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
468	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
469	AsN	Arsenic mononitride	¹Σ	C_∞v
470	AsP	Arsenic monophosphide	¹Σ	C_∞v
471	As₂	Arsenic diatomic	¹Σ_g	D_∞h
472	HNB	hydrogen nitrogen boron	²Σ	C_∞v
473	HCN	Hydrogen cyanide	¹Σ	C_∞v
474	HCN^-	Hydrogen cyanide anion	²A^'	C_s
475	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
476	HNC⁺	hydrogen isocyanide cation
477	NNH	Dinitrogen monohydride	²A^'	C_s
478	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
479	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
480	LiNH₂	lithium amide
481	HBNH	Boranimine	¹Σ	C_∞v
482	CNH₂	Aminomethylidyne radical	²B₂	C_2v
483	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
484	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
485	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
486	HCNH	methyleneazane	²A^'	CS cis
487	HCNH	methyleneazane	²A^'	CS trans
488	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
489	N₂H₂	(E)-diazene	¹A_g	C_2h
490	N₂H₂	(Z)-Diazene	¹A₁	C_2v
491	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
492	CH₂NH	Methanimine	¹A^'	C_s
493	CH₂NH⁺	Methanimine cation
494	CHNH₂	aminomethylene
495	CHNH₂⁺	Aminocarbene cation
496	CH₂PH	Phosphaethene	¹A^'	C_s
497	BH₂NH₂	Boranamine
498	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
499	N₂H₄	Hydrazine	¹A	C₂
500	N₂H₄⁺	hydrazine cation	²A_G	C_2h

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 anion

²A₁

C_3v

161

CH₄⁺

Methane cation

²B₁

C_2v

162

CH₄⁺

Methane cation

²T₂

T_d

163

CH₄⁺

Methane cation

²B₂

D_2d

164

CHD₃

methane-d3

¹A₁

C_3v

165

SiH₂D₂

silane-d2

166

SiH₄

Silane

¹A₁

T_d

167

GeH₄

Germane

¹A₁

T_d

168

SiH₅⁺

Silane, protonated

169

Nitrogen atom

⁴S

K_h

170

N^-

Nitrogen atom anion

³S

K_h

171

N⁺

Nitrogen atom cation

³P

K_h

172

Phosphorus atom

⁴S

K_h

173

P^-

Phosphorus atom anion

³P

K_h

174

P⁺

Phosphorus atom cation

³P

K_h

175

Vanadium atom

⁴F

K_h

176

V⁺

Vanadium atom cation

⁵D

K_h

177

Arsenic atomic

⁴S

K_h

178

As^-

Arsenic anion

³P

K_h

179

As⁺

Arsenic cation

³P

K_h

180

Imidogen

³Σ^-

C_∞v

181

Imidogen

¹Σ⁺

C_∞v

182

NH^-

Imidogen anion

²Π

C_∞v

183

NH⁺

imidogen cation

²Π

C_∞v

184

phosphorus monohydride

³Σ^-

C_∞v

185

phosphorus monohydride

¹Δ

C_∞v

186

PH^-

phosphorus monohydride anion

²Π

C_∞v

187

PH⁺

phosphorus monohydride cation

²Π

C_∞v

188

AsH

Arsenic monohydride

³Σ

C_∞v

189

AsH

Arsenic monohydride

¹Σ

C_∞v

190

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

191

ND₂

Amidogen-d2

²B₁

C_2v

192

NH₂

Amino radical

²B₁

C_2v

193

NH₂^-

amino anion

¹A₁

C_2v

194

NH₂⁺

Amino cation

³B₁

C_2v

195

NH₂⁺

Amino cation

¹A₁

C_2v

196

PH₂

Phosphino radical

²B₁

C_2v

197

PH₂^-

Phosphino anion

¹A₁

C_2v

198

PH₂⁺

Phosphino cation

¹A₁

C_2v

199

AsH₂

Arsenic dihydride

²A₁

C_2v

200

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

201

ND₃

Ammonia-d3

¹A₁

C_3v

202

NH₃

Ammonia

¹A₁

C_3v

203

NH₃^-

Ammonia anion

²A₁

C_3v

204

NH₃⁺

ammonia cation

²A₂^"

D_3h

205

PH₃

Phosphine

¹A₁

C_3v

206

PH₃⁺

Phosphine cation

²A₁

C_3v

207

AsH₃

Arsine

¹A₁

C_3v

208

AsH₃⁺

Arsine cation

²A₁

C_3v

209

NH₄

Ammonium radical

210

NH₄⁺

ammonium cation

¹A₁

T_d

211

PH₄

Phosphoranyl radical

212

PH₄⁺

phosphonium cation

213

Oxygen atom

³S

K_h

214

O^-

Oxygen atom anion

²P

K_h

215

O⁺

Oxygen atom cation

⁴S

K_h

216

Sulfur atom

³P

K_h

217

Sulfur atom

218

S^-

Sulfur atom anion

²P

K_h

219

S⁺

Sulfur atom cation

⁴S

K_h

220

Selenium atom

³P

K_h

221

Se^-

Selenium atom anion

²P

K_h

222

Se⁺

Selenium atom cation

⁴S

K_h

223

Hydroxyl-d

²Π

C_∞v

224

Hydroxyl radical

²Π

C_∞v

225

OH^-

hydroxide anion

¹Σ

C_∞v

226

OH⁺

hydoxyl cation

³Σ

C_∞v

227

OH⁺

hydoxyl cation

¹Σ

C_∞v

228

Mercapto-d

²Π

C_∞v

229

Mercapto radical

²Π

C_∞v

230

HS^-

mercapto anion

¹Σ

C_∞v

231

HS⁺

sulfur monohydride cation

³Σ

C_∞v

232

CrH

Chromium hydride

⁶Σ

C_∞v

233

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

234

HSe

Selenium monohydride

²Π

C_∞v

235

HSe^-

selenium monohydride anion

¹Σ

C_∞v

236

HSe⁺

selenium monohydride cation

³Σ

C_∞v

237

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

238

D₂O

Deuterium oxide

¹A₁

C_2v

239

H₂O

Water

¹A₁

C_2v

240

H₂O^-

water anion

²A₁

C_2v

241

H₂O^-

water anion

²A^'

C_s

242

H₂O⁺

water cation

²B₁

C_2v

243

HDO

Water-d1

¹A₁

C_2v

244

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

245

H₂S

Hydrogen sulfide

¹A₁

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 cation

²Π

C_∞v

367

Si₂

Silicon diatomic

³Σ_g

D_∞h

368

Si₂

Silicon diatomic

¹Σ_g

D_∞h

369

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

370

Si₂⁺

silcon diatomic cation

²Π

D_∞h

371

GeC

Germanium monocarbide

¹Σ

C_∞v

372

GeC

Germanium monocarbide

373

SiGe

Silicon Germanium

374

Ge₂

Germanium diatomic

³Σ_g

D_∞h

375

C₂H

Ethynyl radical

²Σ

C_∞v

376

C₂H^-

Ethynyl anion

¹Σ

C_∞v

377

C₂H⁺

Ethynyl cation

³Π

C_∞v

378

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

379

ZnCH₂

Zinc methylene

³B₁

C_2v

380

ZnCH₂

Zinc methylene

¹A^'

C_s

381

C₂H₂

Acetylene

¹Σ_g

D_∞h

382

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

383

C₂H₂⁺

acetylene cation

384

CCH₂

vinylidene

¹A₁

C_2v

385

CCH₂

vinylidene

³B₂

C_2v

386

H₂CC^-

vinylidene anion

387

HCCH^-

acetylene anion

388

HCCH^-

acetylene anion

389

CH₃Li

methyl lithium

¹A₁

C_3v

390

CuCH₃

monomethyl copper

¹A₁

C_3v

391

ZnCH₃

Zinc monomethyl

²A₁

C_3v

392

CH₂BH

methyleneborane

¹A₁

C_2v

393

C₂H₃

vinyl

²A^'

C_s

394

C₂H₃^-

vinyl anion

¹A^'

C_s

395

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

396

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

397

C₂H₄

Ethylene

¹A_g

D_2h

398

C₂H₄^-

Ethylene anion

²B_2g

D_2h

399

C₂H₄^-

Ethylene anion

²A_g

C_2h

400

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

401

C₂H₄⁺

Ethylene cation

²B₃

D₂

402

CH₃CH

methylmethylene

³A^"

C_s

403

CH₂SiH₂

silaethylene

¹A₁

C_2v

404

Si₂H₄

Disilene

405

CH₃BH₂

methylborane

¹A^'

C_s

406

C₂H₅

Ethyl radical

²A^'

C_s

407

C₂H₅^-

Ethyl anion

¹A^'

C_s

408

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

409

C₂H₆

Ethane

¹A_1g

D_3d

410

C₂H₆

Ethane

¹A₁^'

D_3h

411

C₂H₆⁺

ethane cation

²B_g

C_2h

412

CH₃SiH₃

methyl silane

¹A₁

C₃

413

Si₂H₆

disilane

¹E_u

D_3d

414

GeH₃CH₃

methyl germane

¹A₁

C_3v

415

C₂H₇⁺

Ethane, protonated

¹A

C₂

416

LiN

Lithium Nitride

³Σ

C_∞v

417

LiN

Lithium Nitride

¹Σ

C_∞v

418

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

419

LiP

Lithium monophosphide

420

LiP

Lithium monophosphide

421

BeN

Beryllium mononitride

⁴Σ

C_∞v

422

BeN

Beryllium mononitride

²Π

C_∞v

423

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

424

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

425

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

426

MgN

Magnesium Nitride

427

MgN

Magnesium Nitride

428

BN^-

boron nitride anion

²Σ

C_∞v

429

AlN^-

aluminum mononitride anion

²Σ

C_∞v

430

AlN⁺

aluminum mononitride cation

²Π

C_∞v

431

Boron monophosphide

³Π

C_∞v

432

Boron monophosphide

¹Σ

C_∞v

433

AlP

Aluminum monophosphide

³Σ

C_∞v

434

AlP

Aluminum monophosphide

³Π

C_∞v

435

AlP

Aluminum monophosphide

¹Σ

C_∞v

436

GaN

Gallium mononitride

³Π

C_∞v

437

GaN

Gallium mononitride

¹Σ

C_∞v

438

GaP

Gallium monophosphide

³Σ

C_∞v

439

GaP

Gallium monophosphide

¹Σ

C_∞v

440

GaAs

Gallium arsenide

³Π

441

GaAs

Gallium arsenide

¹Σ

442

boron nitride

³Π

C_∞v

443

boron nitride

¹Σ

C_∞v

444

BN⁺

boron nitride cation

²Π

C_∞v

445

AlN

Aluminum nitride

³Π_i

C_∞v

446

AlN

Aluminum nitride

¹Σ

C_∞v

447

Cyano radical

²Σ

C_∞v

448

CN^-

cyanide anion

¹Σ

C_∞v

449

CN⁺

Cyano cation

¹Σ

C_∞v

450

Carbon monophosphide

²Σ

C_∞v

451

CP^-

carbon monophosphide anion

¹Σ

C_∞v

452

CP⁺

carbon monophosphide cation

³Σ

C_∞v

453

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

454

SiN^-

silicon mononitride anion

¹Σ

C_∞v

455

SiN⁺

silicon mononitride cation

³Π

C_∞v

456

SiP

Silicon monophosphide

²Π

C_∞v

457

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

458

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

459

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

460

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

461

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

462

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

463

Phosphorus mononitride

¹Σ

C_∞v

464

PN^-

phosphorus nitride anion

²Π

C_∞v

465

PN⁺

phosphorus nitride cation

²Π

C_∞v

466

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

467

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

468

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

469

AsN

Arsenic mononitride

¹Σ

C_∞v

470

AsP

Arsenic monophosphide

¹Σ

C_∞v

471

As₂

Arsenic diatomic

¹Σ_g

D_∞h

472

HNB

hydrogen nitrogen boron

²Σ

C_∞v

473

HCN

Hydrogen cyanide

¹Σ

C_∞v

474

HCN^-

Hydrogen cyanide anion

²A^'

C_s

475

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

476

HNC⁺

hydrogen isocyanide cation

477

NNH

Dinitrogen monohydride

²A^'

C_s

478

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

479

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

480

LiNH₂

lithium amide

481

HBNH

Boranimine

¹Σ

C_∞v

482

CNH₂

Aminomethylidyne radical

²B₂

C_2v

483

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

484

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

485

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

486

HCNH

methyleneazane

²A^'

CS cis

487

HCNH

methyleneazane

²A^'

CS trans

488

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

489

N₂H₂

(E)-diazene

¹A_g

C_2h

490

N₂H₂

(Z)-Diazene

¹A₁

C_2v

491

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

492

CH₂NH

Methanimine

¹A^'

C_s

493

CH₂NH⁺

Methanimine cation

494

CHNH₂

aminomethylene

495

CHNH₂⁺

Aminocarbene cation

496

CH₂PH

Phosphaethene

¹A^'

C_s

497

BH₂NH₂

Boranamine

498

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

499

N₂H₄

Hydrazine

¹A

C₂

500

N₂H₄⁺

hydrazine cation

²A_G

C_2h

501

P₂H₄

Diphosphine

¹A

C₂

502

CH₃NH₂

methyl amine

¹A^'

C_s

503

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

504

CH₃PH₂

Methyl phosphine

¹A^'

C_s

505

SiH₃NH₂

Silane, amino

506

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

507

BH₃PH₃

borane phosphine

508

BH₃NH₃

borane ammonia

¹A₁

C_3v

509

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

510

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

511

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

512

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

513

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

514

N₂H₇⁺

ammonia ammonium dimer

515

LiO

lithium oxide

²Σ

C_∞v

516

LiO^-

lithium oxide anion

³Σ

C_∞v

517

LiO⁺

lithium oxide cation

³Σ

C_∞v

518

LiO⁺

lithium oxide cation

¹Σ

C_∞v

519

LiS

Lithium monosulfide

²Π

C_∞v

520

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

521

NaO

sodium monoxide

²Σ

C_∞v

522

NaO^-

sodium oxide anion

¹Σ

C_∞v

523

NaO⁺

sodium oxide cation

³Σ

C_∞v

524

Potassium monoxide

²Σ

C_∞v

525

KO⁺

Potassium monoxide cation

³Σ

C_∞v

526

NaS

Sodium sulfide

²Π

C_∞v

527

CuO

Copper Monoxide

²Π

C_∞v

528

BeO

beryllium oxide

¹Σ

C_∞v

529

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

530

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

531

BeS

beryllium sulfide

¹Σ

C_∞v

532

MgO

magnesium oxide

¹Σ⁺

C_∞v

533

MgO^-

magnesium oxide anion

²Σ

C_∞v

534

MgO⁺

magnesium oxide cation

²Π

C_∞v

535

CaO

Calcium monoxide

¹Σ

C_∞v

536

MgS

magnesium sulfide

¹Σ

C_∞v

537

MgS^-

magnesium sulfide anion

²Σ

C_∞v

538

MgS⁺

magnesium sulfide cation

²Π

C_∞v

539

CaS

Calcium sulfide

¹Σ

C_∞v

540

ZnO

zinc monoxide

¹Σ

C_∞v

541

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

542

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

543

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

544

boron monoxide

²Σ

C_∞v

545

BO^-

boron monoxide anion

¹Σ

C_∞v

546

AlO

Aluminum monoxide

²Σ

C_∞v

547

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

548

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

549

boron sulfide

²Σ

C_∞v

550

BS^-

boron monosulfide anion

¹Σ

C_∞v

551

BS⁺

boron monosulfide cation

¹Σ

C_∞v

552

AlS

Aluminum sulfide

²Σ

C_∞v

553

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

554

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

555

ScO

Scandium monoxide

²Σ

C_∞v

556

GaO

Gallium monoxide

²Σ

C_∞v

557

BO⁺

boron monoxide cation

¹Σ

C_∞v

558

Carbon monoxide

¹Σ

C_∞v

559

Carbon monoxide

³Π

C_∞v

560

CO^-

carbon monoxide anion

²Π

C_∞v

561

CO⁺

carbon monoxide cation

²Σ

C_∞v

562

carbon monosulfide

¹Σ

C_∞v

563

CS^-

carbon monosulfide anion

²Π

C_∞v

564

CS⁺

carbon monosulfide cation

²Σ

C_∞v

565

SiO

Silicon monoxide

¹Σ

C_∞v

566

SiO^-

silicon monoxide anion

²Π

C_∞v

567

SiO⁺

silicon monoxide cation

²Σ

C_∞v

568

SiS

silicon monosulfide

¹Σ

C_∞v

569

SiS^-

silicon monosulfide anion

²Π

C_∞v

570

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

571

TiO

Titanium monoxide

³Δ

C_∞v

572

CSe

Carbon monoselenide

¹Σ

C_∞v

573

CSe^-

Carbon monoselenide anion

²Π

C_∞v

574

GeO

Germanium monoxide

¹Σ

C_∞v

575

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

576

GeS

Germanium monosulfide

¹Σ

C_∞v

577

SiSe

Silicon Monoselenide

578

SiSe⁺

Silicon Monoselenide cation

579

Nitric oxide

²Π

C_∞v

580

NO^-

nitric oxide anion

³Σ

C_∞v

581

NO^-

nitric oxide anion

¹Δ

C_∞v

582

NO⁺

nitric oxide cation

¹Σ

C_∞v

583

Mononitrogen monosulfide

²Π

C_∞v

584

NS^-

nitrogen sulfide anion

³Σ

C_∞v

585

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

586

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

587

Phosphorus monoxide

²Π

C_∞v

588

PO^-

phosphorus monoxide anion

³Σ

C_∞v

589

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

590

phosphorus sulfide

²Σ

C_∞v

591

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

592

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

593

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

594

Vanadium monoxide

⁴Σ^-

595

AsO

Arsenic monoxide

²Π

C_∞v

596

NSe

Nitrogen monoselenide

²Π

C_∞v

597

AsS

Arsenic monosulfide

²Π

C_∞v

598

PSe

Phosphorus monoselenide

²Π

C_∞v

599

AsSe

Arsenic monoselenide

²Π

C_∞v

600

O₂

Oxygen diatomic

³Σ_g

D_∞h

601

O₂

Oxygen diatomic

¹Δ_g

D_∞h

602

O₂^-

oxygen diatomic anion

²Π

D_∞h

603

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

604

Sulfur monoxide

³Σ

C_∞v

605

Sulfur monoxide

¹Σ

C_∞v

606

SO^-

sulfur monoxide anion

²Π

C_∞v

607

SO⁺

sulfur monoxide cation

²Π

C_∞v

608

S₂

Sulfur diatomic

³Σ_g

D_∞h

609

S₂

Sulfur diatomic

¹Σ

D_∞h

610

S₂^-

sulfur diatomic anion

²Π

D_∞h

611

S₂⁺

sulfur diatomic cation

²Π

D_∞h

612

SeO

Selenium monoxide

³Σ

C_∞v

613

SeO

Selenium monoxide

¹?

C_∞v

614

SeO^-

selenium monoxide anion

²Π

C_∞v

615

SeO⁺

selenium monoxide cation

²Π

C_∞v

616

SeS

Selenium monosulfide

³Σ

C_∞v

617

SeS^-

selenium monosulfide anion

²Π

C_∞v

618

SeS⁺

selenium monosulfide cation

²Π

C_∞v

619

Se₂

Selenium diatomic

³Σ_g

D_∞h

620

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

621

Se₂^-

selenium diatomic anion

²Π

D_∞h

622

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

623

LiOH

lithium hydroxide

¹Σ

C_∞v

624

NaOH

sodium hydroxide

¹Σ

C_∞v

625

KOH

Potassium hydroxide

¹Σ

C_∞v

626

BeOH

beryllium monohydroxide

²A^'

C_s

627

BeOH

beryllium monohydroxide

²Σ

C_∞v

628

MgOH

magnesium hydroxide

²A^'

C_s

629

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

630

HBO

Boron hydride oxide

¹Σ

C_∞v

631

HBS

hydrogen boron sulfide

¹Σ

C_∞v

632

COH

Hydroxymethylidyne

633

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

634

HCO

Formyl radical

²A^'

C_s

635

HCO^-

formyl anion

¹A^'

C_s

636

HCO⁺

Formyl cation

¹Σ

C_∞v

637

HCS

Thioformyl radical

²A^'

C_s

638

HCS^-

Thioformyl anion

¹A^'

C_s

639

HCS⁺

Thioformyl cation

¹Σ

C_∞v

640

HNO

Nitrosyl hydride

¹A^'

C_s

641

HNO^-

Nitrosyl hydride anion

²A^"

C_s

642

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

643

NOH

Hydroxyimidogen

³A^"

C_s

644

NOH⁺

O-protonated nitric oxide

²A^'

C_s

645

HNS

Sulfur imide

¹A^'

C_s

646

HNS^-

Sulfur imide anion

²A

C_s

647

HO₂

Hydroperoxy radical

²A^"

C_s

648

HO₂^-

Hydroperoxy anion

¹A^'

C_s

649

HO₂⁺

Hydroperoxy cation

³A^"

C_s

650

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

651

HSO⁺

Sulfur Monoxide, S-protonated

652

SOH

Sulfur Hydroxide

653

SOH⁺

Sulfur Monoxide, protonated

654

HS₂

Thiosulfeno radical

²A^"

C_s

655

H₂CO

Formaldehyde

¹A₁

C_2v

656

H₂CO^-

formaldehyde anion

²A^'

C_s

657

H₂CO^-

formaldehyde anion

658

H₂CO⁺

formaldehyde cation

²B₂

C_2v

659

HOCH

hydroxycarbene

¹A^'

CS trans

660

HOCH

hydroxycarbene

¹A^'

CS cis

661

H₂CS

Thioformaldehyde

¹A₁

C_2v

662

H₂CS^-

thioformaldehyde anion

663

H₂CS^-

thioformaldehyde anion

664

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

665

H₂NO

nitroxide

²B₁

C_2v

666

H₂NO

nitroxide

²A^'

C_s

667

H₂O₂

Hydrogen peroxide

¹A

C₂

668

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

669

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

670

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

671

H₂OO

water oxide

672

HOSH

hydrogen thioperoxide

673

H₂S₂

Disulfane

¹A

C₂

674

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

675

CH₂OH

Hydroxymethyl radical

²A

C₁

676

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

677

CH₃O^-

methoxy anion

¹A₁

C_3v

678

CH₃O⁺

Methoxy cation

³A₁

C_3v

679

CH₃S

thiomethoxy

²A^'

C_3v

680

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

681

NH₂OH

hydroxylamine

¹A^'

C_s

682

NH₂OH⁺

Hydroxylamine cation

683

NH₃O

Ammonia Oxide

¹A₁

C_3v

684

H₂POH

Phosphinous acid

¹A₁^'

CS trans

685

H₂POH

Phosphinous acid

¹A₁^'

CS cis

686

H₃PO

Phosphine oxide

¹A₁

C_3v

687

NH₂SH

Thiohydroxylamine

688

NH₂SH

Thiohydroxylamine

689

NH₃S

sulfidoazane

690

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

691

CH₃OH

Methyl alcohol

¹A^'

C_s

692

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

693

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

694

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

695

CH₃OH⁺

Methyl alcohol cation

²A

C₁

696

CH₃SH

Methanethiol

¹A^'

C_s

697

CH₃SH⁺

Methanethiol cation

²A^"

C_s

698

SiH₃OH

silanol

699

CH₃SeH

Methane selenol

¹A^'

C_s

700

NH₂OH₂⁺

protonated hydroxylamine

701

NH₃OH⁺

N-protonated hydroxylamine

702

H₂OH₂O

water dimer

¹A^'

C_s

703

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

704

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

705

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

706

LiF

lithium fluoride

¹Σ

C_∞v

707

LiCl

lithium chloride

¹Σ

C_∞v

708

LiCl^-

lithium chloride anion

²Σ

C_∞v

709

LiCl⁺

lithium chloride cation

²Π

C_∞v

710

NaF

sodium fluoride

¹Σ

C_∞v

711

NaF^-

sodium fluoride anion

²Σ

C_∞v

712

NaF⁺

sodium fluoride cation

²Σ

C_∞v

713

Potassium Fluoride

¹Σ

C_∞v

714

NaCl

Sodium Chloride

¹Σ

C_∞v

715

NaCl^-

sodium chloride anion

²Σ

C_∞v

716

NaCl⁺

sodium chloride cation

²Π

C_∞v

717

KCl

Potassium Chloride

¹Σ

C_∞v

718

CuF

Copper monofluoride

¹Σ

C_∞v

719

LiBr

Lithium Bromide

¹Σ

C_∞v

720

LiBr^-

lithium bromide anion

²Σ

C_∞v

721

LiBr⁺

lithium bromide cation

²Π

C_∞v

722

CuCl

Copper monochloride

¹Σ

C_∞v

723

NaBr

Sodium Bromide

¹Σ

C_∞v

724

NaBr^-

sodium bromide anion

²Σ

C_∞v

725

NaBr⁺

sodium bromide cation

²Π

C_∞v

726

KBr

Potassium Bromide

¹Σ

C_∞v

727

LiF^-

lithium fluoride anion

²Σ

C_∞v

728

LiF⁺

lithium fluoride cation

²Π

C_∞v

729

BeF

Beryllium monofluoride

²Σ

C_∞v

730

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

731

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

732

BeCl

beryllium monochloride

²Σ

C_∞v

733

MgF

Magnesium monofluoride

²Σ

C_∞v

734

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

735

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

736

CaF

Calcium monofluoride

²Σ

C_∞v

737

MgCl

magnesium monochloride

²Σ

C_∞v

738

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

739

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

740

CaCl

calcium monochloride

²Σ

C_∞v

741

TiCl

Titanium Monochloride

⁴Σ

C_∞v

742

ZnF

Zinc monofluoride

²Σ

C_∞v

743

ZnCl

Zinc monochloride

²Σ

C_∞v

744

CaBr

Calcium monobromide

745

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

746

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

747

Boron monofluoride

¹Σ

C_∞v

748

BF^-

Boron monofluoride anion

²Π

C_∞v

749

BF⁺

Boron monofluoride cation

²Σ

C_∞v

750

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

751

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

752

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

753

BCl

boron monochloride

¹Σ

C_∞v

754

BCl^-

boron monochloride anion

²Π

C_∞v

755

BCl⁺

boron monochloride cation

²Σ

C_∞v

756

AlCl

Aluminum monochloride

¹Σ

C_∞v

757

AlCl^-

aluminum monochloride anion

²Π

C_∞v

758

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

759

ScF

Scandium monofluoride

¹Σ

C_∞v

760

BBr

Boron monobromide

¹Σ

C_∞v

761

GaF

Gallium monofluoride

¹Σ

C_∞v

762

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

763

AlBr

Aluminum monobromide

764

GaCl

Gallium monochloride

¹Σ_G

C_∞v

765

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

766

Fluoromethylidyne

²Π

C_∞v

767

CF^-

carbon monofluoride anion

³Σ

C_∞v

768

CF^-

carbon monofluoride anion

¹Σ

C_∞v

769

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

770

CCl

carbon monochloride

²Π

C_∞v

771

CCl^-

carbon monochloride anion

³Σ

C_∞v

772

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

773

SiF

silicon monofluoride

²Π

C_∞v

774

SiF^-

silicon monofluoride anion

³Σ

C_∞v

775

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

776

SiCl

Clorosilylidyne

²Π

C_∞v

777

SiCl^-

silicon monochloride anion

³Σ

C_∞v

778

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

779

CBr

Carbon monobromide

²Π

C_∞v

780

GeF

Germanium monofluoride

²Π

C_∞v

781

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

782

GeCl

Germanium monochloride

²Π

C_∞v

783

GeCl⁺

Germanium monochloride cation

784

SiBr

Silicon monobromide

²Π

C_∞v

785

SiBr⁺

Silicon monobromide cation

786

nitrogen fluoride

³Σ

C_∞v

787

nitrogen fluoride

¹Σ

C_∞v

788

NF^-

nitrogen monofluorine anion

²Π

C_∞v

789

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

790

NCl

nitrogen monochloride

³Σ

C_∞v

791

NCl

nitrogen monochloride

¹Σ

C_∞v

792

NCl^-

nitrogen monochloride anion

²Π

C_∞v

793

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

794

phosphorus monofluoride

³Σ

C_∞v

795

phosphorus monofluoride

¹Δ

C_∞v

796

PF^-

phosphorus monofluoride anion

²Π

C_∞v

797

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

798

PCl

phosphorus chloride

³Σ

C_∞v

799

PCl

phosphorus chloride

¹Σ

C_∞v

800

PCl^-

phosphorus monochloride anion

²Π

C_∞v

801

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

802

AsF

Arsenic monofluoride

³Σ

C_∞v

803

AsF

Arsenic monofluoride

¹Δ

C_∞v

804

NBr

nitrogen monobromide

³Σ^-

C_∞v

805

AsCl

Arsenic monochloride

³Σ

C_∞v

806

PBr

Phosphorus monobromide

807

Oxygen monofluoride

²Π

C_∞v

808

FO^-

flourine oxide anion

¹Σ

C_∞v

809

FO⁺

fluorine monoxide cation

³Σ

C_∞v

810

ClO

Monochlorine monoxide

²Π

C_∞v

811

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

812

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

813

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

814

Monosulfur monofluoride

²Π

C_∞v

815

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

816

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

817

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

818

SCl

sulfur monochloride

²Π

C_∞v

819

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

820

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

821

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

822

BrO

Bromine monoxide

²Π

C_∞v

823

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

824

SeF

Selenium monofluoride

²Π

C_∞v

825

SeCl

Selenium monochloride

²Π

C_∞v

826

BrCl

Bromine monochloride

¹Σ

C_∞v

827

F₂

Fluorine diatomic

¹Σ_g

D_∞h

828

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

829

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

830

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

831

ClF^-

clorine monofluoride anion

²Σ

C_∞v

832

ClF⁺

clorine monofluoride cation

²Π

C_∞v

833

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

834

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

835

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

836

BrF

Bromine monofluoride

¹Σ

C_∞v

837

BrF^-

bromine fluoride anion

²Σ

C_∞v

838

BrF⁺

bromine fluoride cation

²Π

C_∞v

839

BrCl^-

bromine chloride anion

²Σ

C_∞v

840

BrCl⁺

bromine chloride cation

²Π

C_∞v

841

Br₂

Bromine diatomic

¹Σ_g

D_∞h

842

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

843

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

844

HCF

Fluoromethylene

¹A^'

C_s

845

HCF

Fluoromethylene

³A^"

C_s

846

HCCl

Chloromethylene

¹A^'

C_s

847

HCCl

Chloromethylene

³A^"

C_s

848

CHBr

bromomethylene

¹A^'

C_s

849

CHBr

bromomethylene

³A^"

C_s

850

HOF

Hypofluorous acid

¹A^'

C_s

851

DOCl

Hypochlorous acid-d

¹A^'

C_s

852

HOCl

hypochlorous acid

¹A^'

C_s

853

HOCl⁺

hypochlorous acid cation

854

HOBr

Hypobromous acid

¹A^'

C_s

855

HOBr⁺

Hypobromous acid cation

²A^"

C_s

856

F₂H⁺

Fluorine, protonated

¹A^'

C_s

857

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

858

ClFH⁺

Chlorine fluoride, F-protonated

859

FClH⁺

Chlorine fluoride, Cl-protonated

860

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

861

CH₂Br

bromomethyl radical

²A^'

C_s

862

CH₂Br

bromomethyl radical

863

CH₂F

fluoromethyl radical

²A

C_s

864

CH₂F⁺

fluoromethyl cation

865

CH₂Cl⁺

chloromethyl cation

866

CH₂Cl

chloromethyl radical

²A^'

C_s

867

CH₂Cl

chloromethyl radical

²B₁

C_2v

868

NH₂F

monofluoroamine

¹A^'

C_s

869

NH₂Cl

chloramine

¹A^'

C_s

870

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

871

CH₃F⁺

methyl fluoride cation

872

CD₃F

methylfluoride-d3

¹A₁

C_3v

873

CH₃F

Methyl fluoride

¹A₁

C_3v

874

CD₃Cl

methyl chloride d3

¹A₁

C_3v

875

CH₃Cl

Methyl chloride

¹A₁

C_3v

876

SiH₃F

monofluorosilane

¹A₁

C_3v

877

SiH₃Cl

chlorosilane

¹A₁

C₁

878

CH₃Br

methyl bromide

¹A₁

C_3v

879

NH₃Cl⁺

protonated monochloroammonia

880

CH₃ClH⁺

methyl chloride, protonated

881

NH₄Cl

Ammonium chloride

882

LiNe⁺

Lithium Neon cation

883

Ne₂

Neon diatomic

¹Σ_g

D_∞h

884

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

885

Ar₂

Argon diatomic

¹S_g

D_∞h

886

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

887

Li₃

Lithium trimer

²B₂

C_2v

888

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

889

C₃

carbon trimer

¹Σ_g

D_∞h

890

C₃

carbon trimer

¹A₁

C_2v

891

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

892

C₃H₃

cyclopropenyl radical

²A^'

C_s

893

C₃H₃

Propargyl radical

²B₁

C_s

894

C₃H₃^-

Propargyl anion

¹A^'

C_s

895

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

896

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

897

C₃H₄

cyclopropene

¹A₁

C_2v

898

CH₂CCH₂

allene

¹A₁

D_2d

899

CH₃CCH

propyne

¹A^'

C_3v

900

C₃H₅

Allyl radical

²A₂

C_2v

901

C₃H₅⁺

Allyl cation

¹A₁

C_2v

902

CH₃CHCH

1-propenyl radical

²A^'

C_s

903

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

904

C₃H₆

Cyclopropane

¹A₁^'

D_3h

905

CH₂CHCH₃

Propene

¹A^'

C_s

906

C₃H₇

n-Propyl radical

²A^"

C₁

907

C₃H₇⁺

cyclopropane, protonated

908

CH₃CHCH₃

Isopropyl radical

²A

C₂

909

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

910

C₃H₈

Propane

¹A₁

C_2v

911

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

912

Si₃H₈

trisilane

913

LiCN

lithium cyanide

¹Σ

C*V LiCN

914

LiCN

lithium cyanide

¹A^'

C_s

915

LiCN

lithium cyanide

¹Σ

C*V LiNC

916

NaCN

Sodium Cyanide

¹Σ

C_∞v

917

NaCN

Sodium Cyanide

¹A

C_s

918

NaCN

Sodium Cyanide

¹Σ

C_∞v

919

KCN

Potassium cyanide

¹Σ

C_∞v

920

KCN

Potassium cyanide

¹Σ

C_∞v

921

KCN

Potassium cyanide

¹A^'

C_s

922

ZnCN

Zinc monocyanide

²Σ

C_∞v

923

ZnNC

Zinc isocyanide

²Σ

C_∞v

924

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

925

NCN

Cyanoimidogen

³Σ_g

D_∞h

926

NCN

Cyanoimidogen

¹Σ_g

D_∞h

927

N₃

azide radical

²Π_g

D_∞h

928

N₃^-

azide anion

¹Σ_G

D_∞h

929

N₃⁺

azide cation

³Σ_g

D_∞h

930

N₃⁺

azide cation

³Σ

C_∞v

931

HCCN

cyanomethylene

³A^"

C_s

932

HCCN

cyanomethylene

³Σ

C_∞v

933

HCCN

cyanomethylene

934

HN₃

hydrogen azide

¹A^'

C_s

935

HN₃⁺

Hydrazoic acid cation

936

HNCNH

diiminomethane

¹A

C₂

937

CH₂N₂

diazirine

¹A₁

C_2v

938

CH₂NN

diazomethane

¹A₁

C_2v

939

NH₂CN

cyanamide

¹A^'

C_s

940

NH₂CN

cyanamide

¹A₁

C_2v

941

HNNNH⁺

1,2-Triazadienium

942

CH₃CN

Acetonitrile

¹A₁

C_3v

943

CH₃CN^-

acetonitrile anion

²E

C_3v

944

CH₃CN^-

acetonitrile anion

²A^'

C_s

945

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

946

CH₃NC

methyl isocyanide

¹A₁

C_3v

947

CHNCH₂

2H-Azirine

948

CHNHCH

1H-Azirine

949

H₂CCNH

Ethenimine

950

H₂CNCH

methyleneaminomethylene

951

HCCNH₂

Ethynamine

952

HCNCH₂⁺

2H-Azirine cation

953

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

954

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

955

NH₂CNH⁺

cyanamide, cn protonated

956

NH₃CN⁺

cyanamide, amine protonated

957

CH₂CHNH

vinylazine

²A^"

CS cis

958

CH₂CHNH

vinylazine

²A^"

CS trans

959

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

960

NHCHNH₂

aminomethanimine

¹A

C₁

961

C₂H₅N

Aziridine

¹A^'

C₁

962

CH₂CHNH₂

aminoethene

¹A

C₁

963

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

964

CH₃CHNH

ethanimine

¹A^'

CS NH up

965

CH₃CHNH

ethanimine

¹A^'

CS NH down

966

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

967

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

968

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

969

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

970

CH₃CH₂NH₂

Ethylamine

971

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

972

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

973

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

974

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

975

Li₂O

dilithium oxide

¹Σ_g

D_∞h

976

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

977

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

978

Li₂S

dilithium sulfide

¹A₁

C_2v

979

Na₂O

disodium monoxide

¹Σ_g

Linear

980

Na₂O

disodium monoxide

¹A₁

C_2v

981

Na₂S

Sodium sulfide

982

Na₂S

Sodium sulfide

983

NaO₂

Sodium superoxide

984

CCO

Dicarbon monoxide

³Σ

C_∞v

985

CCO

Dicarbon monoxide

¹Π

C_∞v

986

CNO^-

fulminate

¹Σ

C_∞v

987

NCO

isocyanato radical

²Π

C_∞v

988

NCO^-

cyanate

¹Σ

C_∞v

989

SCN

thiocyanato radical

²Π

C_∞v

990

SCN^-

thiocyanide anion

¹Σ

C_∞v

991

BO₂

Boron dioxide

²A^'

D_∞h

992

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

993

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

994

N₂O

Nitrous oxide

¹Σ

C_∞v

995

N₂O^-

Nitrous oxide anion

²A^'

C_s

996

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

997

NNS

Nitrogen sulfide

¹Σ

C_∞v

998

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

999

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1000

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1001

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1002

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1003

OCS

Carbonyl sulfide

¹Σ

C_∞v

1004

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1005

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1006

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1007

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1008

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1009

TiO₂

Titanium dioxide

¹A₁

C_2v

1010

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1011

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1012

OCSe

Carbonyl selenide

¹Σ

C_∞v

1013

SCSe

Carbon sulfide selenide

1014

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1015

CSe₂

Carbon diselenide

¹A₁

D_∞h

1016

NO₂

Nitrogen dioxide

²A₁

C_2v

1017

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1018

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1019

NSO

sulfinyl amidogen

1020

PO₂

Phosphorus dioxide

²A₁

C_2v

1021

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1022

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1023

SNO

Nitrogen oxide sulfide

1024

AsO₂

Aresenic dioxide

²A₁

C_2v

1025

O₃

Ozone

¹A₁

C_s

1026

O₃^-

Ozone anion

²B₁

C_2v

1027

SO₂

Sulfur dioxide

¹A₁

C_2v

1028

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1029

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1030

SSO

Disulfur monoxide

¹A^'

C_s

1031

S₃

Sulfur trimer

¹A₁

C_2v

1032

S₃

Sulfur trimer

1033

S₃^-

Sulfur trimer anion

²B₁

C_2v

1034

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1035

SeO₂

Selenium dioxide

¹A₁

C_2v

1036

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1037

HCCO

ketenyl radical

²Π

C_∞v

1038

HCCO

ketenyl radical

²A^"

C_s

1039

HCNO

fulminic acid

¹Σ

C_∞v

1040

HCNO

fulminic acid

¹A^'

C_s

1041

HNCO

Isocyanic acid

¹A^'

C_s

1042

HNCS

Isothiocyanic acid

1043

HNCS

Isothiocyanic acid

1044

HSCN

thiocyanic acid

¹A^'

C_s

1045

HCO₂^-

formate anion

¹A₁

C_2v

1046

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1047

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1048

HCOO

formate neutral radical

²A^'

C_s

1049

HOCO

Hydrocarboxyl radical

¹A^'

cis

1050

HOCO

Hydrocarboxyl radical

¹A^'

trans

1051

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1052

HNO₂

Nitrous acid

¹A^'

C_s

1053

HNO₂⁺

nitrous acid cation

²A^'

C_s

1054

O₃H⁺

protonated ozone

¹A^'

C_s

1055

O₃H⁺

protonated ozone

1056

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1057

C₂H₂O

Oxirene

¹A₁

C_2v

1058

CH₂CO

Ketene

¹A₁

C_2v

1059

CH₂CO⁺

Ketene cation

²B₁

C_2v

1060

HCCOH

ethynol

¹A^'

C_s

1061

CH₂CS

Thioketene

1062

Be(OH)₂

Beryllium hydroxide

1063

Be(OH)₂

Beryllium hydroxide

1064

Be(OH)₂

Beryllium hydroxide

1065

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1066

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1067

NH₂NO

Nitrosamide

¹A

C₁

1068

CH₂O₂

Dioxirane

¹A₁

C_2v

1069

H₂COO

Dioxymethyl radical

²A^'

C_s

1070

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1071

HCOOH

Formic acid

¹A^'

C_s

1072

HCOOH

Formic acid

1073

H₂O₃

Hydrogen trioxide

¹A

C₂

1074

HSSSH

trisulfane

¹A

C₂

1075

HSSSH

trisulfane

¹A^'

C_s

1076

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1077

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1078

BH₃CO

Borane carbonyl

¹A₁

C_3v

1079

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1080

CH₂CHO

Vinyloxy radical

²A^"

C_s

1081

CH₂COH⁺

ketene, protonated

1082

CH₃CO

Acetyl radical

²A^'

C_s

1083

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1084

CH₂NOH

formaldoxime

¹A^'

C_s

1085

CH₃NO

nitrosomethane

¹A^'

C_s

1086

CHONH₂

formamide

¹A^'

Planar

1087

CHONH₂

formamide

¹A

Non-Planar

1088

CNOH₃

1,2-oxaziridine

¹A

C₁

1089

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1090

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1091

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1092

CHSNH₂

thioformamide

1093

NHCHSH

Methanimidothioic acid

1094

CH₂OOH

CH2OOH radical

²A

C₁

1095

CH₃OO

methylperoxy radical

²A^"

C_s

1096

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1097

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1098

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1099

C₂H₄O⁺

ethylene oxide cation

1100

CH₂CHOH

ethenol

¹A^'

C_s

1101

CH₃CHO

Acetaldehyde

¹A^'

C_s

1102

CH₃CHO⁺

acetaldehyde cation

1103

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1104

C₂H₄S

Thiirane

¹A₁

C_2v

1105

CH₂CHSH

Ethenethiol

1106

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1107

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1108

NH₂CHOH⁺

Formamide, O-protonated

1109

CH₂(OH)₂

methanediol

¹A

C₂

1110

CH₃OOH

Methyl peroxide

¹A

C₁

1111

CH₃SSH

Hydrogen methyl disulfide

1112

HSCH₂SH

Methanedithiol

1113

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1114

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1115

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1116

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1117

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1118

CH₃OCH₂

methoxymethyl radical

²A

C₁

1119

NH₂CH₂OH

aminomethanol

1120

CH₃CH₂OH

Ethanol

¹A^'

C_s

1121

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1122

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1123

CH₃CH₂SH

ethanethiol

¹A

C₁

1124

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1125

CH₃SCH₃⁺

dimethyl sulfide cation

1126

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1127

CuF₂

Copper difluoride

²Π_g

D_∞h

1128

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1129

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1130

FCN

Cyanogen fluoride

¹Σ

C_∞v

1131

ClCN

chlorocyanogen

¹Σ

C_∞v

1132

BrCN

Cyanogen bromide

¹Σ

C_∞v

1133

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1134

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1135

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1136

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1137

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1138

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1139

CaBr₂

Calcium dibromide

1140

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1141

FCO

Carbonyl fluoride

²A^'

C_s

1142

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1143

ClCO

carbonyl monochloride

²A^'

C_s

1144

BF₂

Boron difluoride radical

²A₁

C_2v

1145

FNO

Nitrosyl fluoride

¹A^'

C_s

1146

ClNO

Nitrosyl chloride

¹A^'

C_s

1147

FNS

Thionitrosyl fluoride

¹A^'

C_s

1148

FSN

Thiazyl fluoride

¹A^'

C_s

1149

OPCl

Phosphorus oxychloride

1150

BrNO

Nitrosyl bromide

¹A^'

C_s

1151

CF₂

Difluoromethylene

¹A₁

D_∞h

1152

CF₂

Difluoromethylene

³B₁

C_2v

1153

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1154

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1155

CFCl

chlorofluoromethylene

¹A^'

C_s

1156

SiF₂

Silicon difluoride

¹A₁

C_2v

1157

SiF₂

Silicon difluoride

³B₁

C_2v

1158

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1159

CCl₂

dichloromethylene

¹A₁

C_2v

1160

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1161

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1162

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1163

GeF₂

Germanium difluoride

¹A₁

C_2v

1164

GeCl₂

Germanium dichloride

¹A₁

C_2v

1165

CBr₂

dibromomethylene

¹A₁

C_2v

1166

CBr₂

dibromomethylene

³B₁

C_2v

1167

FOO

Dioxygen monofluoride radical

²A^"

C_s

1168

ClOO

chloroperoxy radical

²A^"

C_s

1169

OClO

Chlorine dioxide

²B₁

D_∞h

1170

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1171

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1172

ClSO

Sulfur chloride oxide

²A^"

C_s

1173

ClS₂

Sulfur chloride

²A^"

C_s

1174

BrOO

Bromine dioxide

1175

OBrO

Bromine dioxide radical

²B₁

C_2v

1176

NF₂

Difluoroamino radical

²B₁

C_2v

1177

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1178

PF₂

Phosphorus difluoride

1179

FClO

chlorosyl fluoride

¹A^'

C_s

1180

F₂O

Difluorine monoxide

¹A₁

C_2v

1181

ClOF

Chlorine hypofluorite

¹A^'

C_s

1182

SF₂

sulfur difluoride

¹A₁

C_2v

1183

SF₂^-

sulfur difluoride anion

²A^'

C_s

1184

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1185

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1186

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1187

SCl₂

Sulfur dichloride

¹A₁

C_2v

1188

BrOCl

Bromine hypochlorite

¹A^'

C_s

1189

BrOBr

Bromine oxide

¹A₁

C_2v

1190

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1191

F₃^-

trifluoride anion

¹Σ

C_∞v

1192

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1193

SFCl

Sulfur chloride fluoride

1194

HCCF

Fluoroacetylene

¹Σ

C_∞v

1195

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1196

HCCCl

Chloroacetylene

¹Σ

C_∞v

1197

HCCBr

bromoacetylene

¹Σ

C_∞v

1198

HFCO

formyl fluoride

¹A^'

C_s

1199

HFCO⁺

formyl fluoride cation

²A^'

C_s

1200

COHCl

Formyl chloride

¹A^'

C_s

1201

COHBr

Formyl bromide

¹A^'

C_s

1202

BHF₂

Difluoroborane

¹A₁

C_2v

1203

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1204

CHCl₂

dichloromethyl radical

²B₁

C_2v

1205

CHCl₂

dichloromethyl radical

²A^'

C_s

1206

CHF₂

difluoromethyl radical

²A

C_s

1207

CHF₂⁺

difluoromethyl cation

1208

CHFCl

Chlorofluoromethyl radical

1209

CHFCl⁺

Chlorofluoromethyl cation

1210

CHCl₂⁺

dichloromethyl cation

1211

CHBr₂

dibromomethyl radical

1212

HOClO

Chlorous acid

¹A

C₁

1213

NHF₂

difluoramine

1214

NHCl₂

dichloroamine

1215

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1216

CH₂FCl

fluorochloromethane

¹A^'

C_s

1217

SiH₂F₂

difluorosilane

1218

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1219

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1220

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1221

CH₂Br₂

dibromomethane

¹A₁

C_2v

1222

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1223

CH₃MgBr

Methyl Magnesium Bromide

1224

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1225

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1226

C₂H₃Br

vinyl bromide

¹A^'

C_s

1227

CH₂FOH

fluoromethanol

1228

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1229

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1230

CHClCH₃

1-chloroethyl radical

²A

C₁

1231

C₂H₅F

fluoroethane

¹A^'

C_s

1232

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1233

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1234

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1235

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1236

C₄

Carbon tetramer

³Σ_g

D_∞h

1237

C₄

Carbon tetramer

1238

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1239

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1240

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1241

C₄H₄

cyclobutadiene

¹A_g

D_2h

1242

C₄H₄

Tetrahedrane

1243

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1244

C₄H₆

Cyclobutene

¹A₁

C_2v

1245

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1246

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1247

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1248

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1249

C₄H₈

methylcyclopropane

¹A^'

C_s

1250

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1251

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1252

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1253

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1254

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1255

Li₃N

trilithium nitride

¹A^'

D_3h

1256

Li₃N

trilithium nitride

¹A₁

C_3v

1257

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1258

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1259

P₄

Phosphorus tetramer

¹A₁

T_d

1260

As₄

Arsenic tetramer

¹A₁

T_d

1261

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1262

H₂CNCN

cyanamide, methylene

1263

HNCCNH

Ethenediimine

1264

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1265

CH₃N₃

methyl azide

¹A^'

C_s

1266

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1267

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1268

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1269

CH₅N₃

Guanidine

¹A

C₁

1270

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1271

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1272

H₂NCHCHNH₂

diaminoethylene

1273

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1274

CH₆N₃⁺

guanidinium

¹A₁

D₃

1275

CH₇N₃

triaminomethane

1276

C₄H₈

cyclobutane

¹A₁

D_2d

1277

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1278

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1279

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1280

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1281

N(SiH₃)₃

trisilylamine

1282

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1283

(CH₃)₃NH⁺

protonated trimethyl amine

1284

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1285

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1286

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1287

ONNO

NO dimer

¹A_g

trans C2H

1288

ONNO

NO dimer

¹A₁

cis C2V

1289

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1290

CO₃^--

carbonate

¹A₁^'

D_3h

1291

CS₃^--

Carbonotrithioate

1292

NO₃

Nitrogen trioxide

²B₂

one long, two short

1293

NO₃^-

nitrate anion

¹A₁^'

D_3h

1294

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1295

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1296

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1297

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1298

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1299

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1300

SeO₃

selenium trioxide

¹A₁^'

D_3h

1301

S₄

Sulfur tetramer

1302

S₄

Sulfur tetramer

1303

S₄

Sulfur tetramer

1304

HCO₃^-

bicarbonate anion

1305

HNO₃

Nitric acid

¹A^'

C_s

1306

HSO₃

Hydroxysulfonyl radical

²A

C₁

1307

NH₂NO₂

nitramide

¹A^'

C_s

1308

C₃H₂O

Propadienal

1309

C₃H₂O

Propadienal

1310

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1311

H₂CO₃

Carbonic acid

¹A₁

C_2v

1312

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1313

H₂SO₃

Sulfurous acid

¹A^'

C_s

1314

CH₃NCO

methylisocyante

1315

HOCH₂CN

cyanomethanol

1316

CH₃COO^-

acetate anion

¹A^'

eclipsed

1317

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1318

CH₃ONO

Methyl nitrite

¹A^'

C₁

1319

NH₂COOH

Carbamic acid

¹A^'

C_s

1320

NH₂COOH

Carbamic acid

¹A

C₁

1321

H₃BO₃

Boric acid

¹A^'

C_3h

1322

H₃AlO₃

Aluminum hydroxide

1323

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1324

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1325

CH₂CHCHO

Acrolein

¹A^'

C_s

1326

NH₂CONH₂

Urea

¹A

C₂

1327

NH₂CONH₂

Urea

¹A^'

C_s

1328

NH₂CONH₂

Urea

¹A₁

C_2v

1329

NH₂CSNH₂

Thiourea

¹A

C₂

1330

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1331

CH₃COOH

Acetic acid

¹A^'

C_s

1332

CH₃OCHO

methyl formate

¹A^'

C_s

1333

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1334

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1335

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1336

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1337

CH₂C(OH)NH₂

1-amino vinyl alchohol

1338

CH₃C(OH)=NH

Ethaninidic acid

1339

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1340

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1341

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1342

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1343

CH₃CSNH₂

Ethanethioamide

1344

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1345

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1346

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1347

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1348

C₃H₅OH

Cyclopropanol

¹A

C₁

1349

C₃H₆O

2-Propen-1-ol

¹A

C₁

1350

C₃H₆O

Acetone enol

¹A^'

C_s

1351

C₃H₆O

Oxetane

¹A₁

C_2v

1352

C₃H₆O

Oxetane

¹A^'

C_s

1353

CH₃CH₂CHO

Propanal

¹A^'

C_s

1354

CH₃COCH₃

Acetone

¹A₁

C_2v

1355

CH₃COCH₃^-

acetone anion

²A^'

C_s

1356

C₃H₆S

Thietane

¹A^'

C_s

1357

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1358

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1359

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1360

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1361

C₃H₇OH

1-Propanol

¹A^'

C_s

1362

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1363

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1364

Li₂F₂

Lithium fluoride dimer

1365

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1366

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1367

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1368

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1369

FNO₂

Nitryl fluoride

¹A₁

C_2v

1370

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1371

ClNO₂

Nitryl chloride

¹A₁

C_2v

1372

ClONO

chlorine nitrite

¹A^'

CS cis

1373

BrONO

Bromine nitrite

¹A^'

CS trans

1374

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1375

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1376

CF₂O

Carbonic difluoride

¹A₁

C_2v

1377

CF₂O⁺

Carbonic difluoride cation

1378

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1379

CCl₂O

Phosgene

¹A₁

C_2v

1380

Cl₂CS

Thiophosgene

¹A₁

C_2v

1381

COBr₂

Carbonic dibromide

¹A₁

C_2v

1382

BF₃

Borane, trifluoro-

¹A^'

D_3h

1383

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1384

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1385

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1386

BF₃⁺

boron trifluoride cation

1387

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1388

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1389

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1390

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1391

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1392

BCl₃⁺

Boron Trichloride cation

1393

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1394

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1395

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1396

BBr₃

Boron tribromide

¹A₁^'

D_3h

1397

ClO₃^-

chlorate anion

¹A₁

C_3v

1398

CF₃

Trifluoromethyl radical

²A₁

C_3v

1399

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1400

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1401

CF₂Cl

difluorochloromethyl radical

1402

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1403

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1404

CFCl₂

dichlorofluoromethyl radical

1405

CCl₃

Trichloromethyl radical

²A₁

C₃

1406

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1407

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1408

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1409

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1410

CBr₃

tribromomethyl radical

1411

FOOF

Perfluoroperoxide

¹A

C₂

1412

ClO₂F

Chloryl fluoride

¹A^'

C_s

1413

F₂SO

Thionyl Fluoride

¹A^'

C_s

1414

ClOOCl

Dichlorine dioxide

¹A

C₂

1415

FSSF

Difluorodisulfane

¹A

C₂

1416

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1417

SOCl₂

thionyl chloride

¹A^'

C_s

1418

SSCl₂

Thiothionyl chloride

1419

SeOCl₂

selenium oxychloride

¹A^'

C_s

1420

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1421

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1422

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1423

NCl₃

nitrogen trichloride

¹A₁

C_3v

1424

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1425

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1426

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1427

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1428

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1429

ClSSCl

Disulfur dichloride

¹A

C₂

1430

SF₃

Sulfur trifluoride

²A^'

C_s

1431

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1432

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1433

BrF₃

Bromine trifluoride

¹A₁

C_2v

1434

HClO₃

Chloric Acid

¹A^'

C_s

1435

HClO₃

Chloric Acid

¹A

C₁

1436

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1437

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1438

SiHF₃

trifluorosilane

1439

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1440

CDCl₃

trichloromethane-d

¹A₁

C_3v

1441

CHCl₃

Chloroform

¹A₁

C_3v

1442

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1443

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1444

CHFClBr

fluorochlorobromomethane

¹A

C₁

1445

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1446

CHBr₂F

dibromofluoromethane

1447

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1448

CHBr₃

bromoform

¹A₁

C_3v

1449

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1450

AsF₃H⁺

Arsenic trifluoride, protonated

1451

C₂H₂F₂

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

¹A_g

C_2h

1452

C₂H₂F₂

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

¹A₁

C_2v

1453

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1454

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1455

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1456

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1457

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1458

CHClCHCl

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

¹A_g

C_2h

1459

CHClCHCl

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

¹A₁

C_2v

1460

CHBrCHBr

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

1461

CHBrCHBr

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

1462

CH₃COF

Acetyl fluoride

¹A^'

NULL

1463

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1464

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1465

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1466

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1467

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1468

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1469

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1470

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1471

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1472

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1473

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1474

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1475

CH₂CHCH₂F

Allyl Fluoride

1476

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1477

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1478

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1479

CH₂FCH₂OH

2-fluoroethanol

1480

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1481

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1482

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1483

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1484

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1485

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1486

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1487

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1488

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1489

B₅H₉

pentaborane9

1490

C₅H₄

pentatetraene

1491

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1492

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1493

C₅H₆

Propellane

¹A₁

D_3h

1494

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1495

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1496

C₅H₈

1,4-Pentadiene

¹A

C₂

1497

C₅H₈

1-pentyne

¹A^'

C_s

1498

C₅H₈

Bicyclo[1.1.1]pentane

1499

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1500

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1501

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1502

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1503

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1504

C₃H₂N₂

Malononitrile

¹A₁

C_s

1505

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1506

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1507

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1508

C₄H₄N

pyrrolide radical

²A₂

C_2v

1509

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1510

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1511

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1512

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1513

C₄H₅N

Pyrrole

¹A₁

C_2v

1514

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1515

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1516

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1517

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1518

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1519

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1520

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1521

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1522

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1523

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1524

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1525

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1526

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1527

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1528

PO₄^---

phosphate

¹A₁

T_d

1529

SO₄^--

sulfate

¹A₁

T_d

1530

HOONO₂

peroxy nitric acid

¹A

C₁

1531

HSO₄^-

bisulfate anion

¹A^'

C_s

1532

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1533

CHOCOOH

oxo acetic acid

¹A^'

C_s

1534

CHOOCHO

diformyl ether

1535

H₂SeO₄

Selenic acid

¹A

C₂

1536

C₃H₃NO

Oxazole

¹A^'

C_s

1537

C₃H₃NS

Thiazole

1538

H₃PO₄

Phosphoric Acid

¹A

C₃

1539

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1540

C₄H₄Se

selenophene

1541

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1542

C₃H₄O₂

propanedial

¹A

C₁

1543

C₃H₄O₂

propenalol

¹A^'

C_s

1544

HOCHCCHOH

allenediol

¹A

C₂

1545

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1546

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1547

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1548

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1549

C₄H₆O

cis-2-butenal

¹A

C_s

1550

CH₂CHSCHCH₂

Divinyl sulfide

1551

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1552

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1553

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1554

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1555

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1556

C₃H₇NO

dimethylformamide

¹A^'

C_s

1557

C₄H₈O

Cyclobutanol

¹A^'

C₁

1558

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1559

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1560

C₄H₁₀O

1-Butanol

¹A^'

C_s

1561

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1562

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1563

C₄H₉SH

1-Butanethiol

1564

ClONO₂

Chlorine nitrate

¹A^'

C_s

1565

BrONO₂

Bromine nitrate

¹A^'

C_s

1566

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1567

ClO₄^-

perchlorate anion

¹A₁

T_d

1568

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1569

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1570

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1571

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1572

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1573

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1574

CBrCl₂F

bromodichlorofluoromethane

1575

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1576

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1577

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1578

CBr₂ClF

dibromochlorofluoromethane

1579

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1580

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1581

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1582

CBr₄

Carbon tetrabromide

¹A₁

T_d

1583

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1584

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1585

SeF₄

Selenium tetrafluoride

1586

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1587

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1588

HClO₄

perchloric acid

¹A

C_s

1589

CF₃OH

trifluoromethanol

¹A^'

C_s

1590

CH₂ClCCCl

1,3-dichloropropyne

1591

CHCl₂CCH

3,3-dichloropropyne

1592

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1593

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1594

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1595

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1596

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1597

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1598

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1599

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1600

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1601

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1602

C₂H₂N₂O

Furazan

1603

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1604

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1605

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1606

C₆H₄

Benzyne

¹A₁

C_2v

1607

C₆H₅

phenyl

²A₁

C_2v

1608

C₆H₅^-

phenyl anion

¹A₁

C_2v

1609

C₆H₆

Prismane

1610

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1611

C₆H₆

Benzvalene

¹A₁

C_2v

1612

C₆H₆

Dewar Benzene

1613

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1614

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1615

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1616

C₆H₈

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

¹A^'

C_2h

1617

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1618

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1619

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1620

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1621

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1622

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1623

C₆H₁₂

Cyclohexane

¹A

twist boat

1624

C₆H₁₂

hex-1-ene

¹A^'

C_s

1625

N₃P₃

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

1626

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1627

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1628

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1629

B₃N₃H₆

borazine

¹A₁^'

D_3h

1630

C₆H₆

Fulvene

¹A₁

C_2v

1631

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1632

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1633

C₂O₄^--

oxalate anion

¹A₁

D_2d

1634

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1635

C₃H₂O₃

vinylene carbonate

1636

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1637

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1638

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1639

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1640

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1641

C₅H₆O

2H-Pyran

1642

C₅H₆O

2-methylfuran

¹A^'

C_s

1643

C₅H₆O

3-Methylfuran

¹A^'

C_s

1644

C₅H₆O

Pentadienal

1645

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1646

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1647

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1648

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1649

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1650

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1651

C₅H₈O

Cyclopentanone

¹A

C₂

1652

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1653

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1654

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1655

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1656

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1657

C₅H₁₂O

3-Pentanol

¹A

C₁

1658

C₄F₂

difluorobutadiyne

1659

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1660

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1661

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1662

C₂ClF₃

Ethene, chlorotrifluoro-

1663

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1664

CFClCClF

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

¹A_G

C_2h

1665

CFClCFCl

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

¹A₁

C_2v

1666

C₂Br₄

tetrabromoethene

1667

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1668

SiF₅^-

silicon pentafluoride anion

1669

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1670

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1671

SF₅

Sulfur pentafluoride

²A₁

C_4v

1672

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1673

BrF₅

bromine pentafluoride

¹A₁

C_4v

1674

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1675

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1676

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1677

CHFClCHClF

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

¹A_G

C_i

1678

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1679

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1680

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1681

CHCl₂CHCl₂

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

1682

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1683

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1684

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1685

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1686

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1687

C₄H₈O₂

Butanoic acid

¹A

C₁

1688

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1689

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1690

C₇H₈

Norbornadiene

¹A₁

C_2v

1691

C₇H₁₄

cycloheptane

¹A

C₂

1692

C₇H₁₆

heptane

¹A₁

C_2v

1693

C₆H₁₅N

triethylamine

¹A

C₃

1694

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1695

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1696

C₅H₄O₂

furfural

¹A^'

OCCO cis

1697

C₅H₄O₂

furfural

¹A^'

OCCO trans

1698

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1699

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1700

C₇H₁₀

Norbornene

1701

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1702

F₂CCCF₂

tetrafluoroallene

1703

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1704

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1705

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1706

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1707

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1708

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1709

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1710

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1711

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1712

C₈H₆

Calicene

¹A₁

C_2v

1713

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1714

C₈H₆

Pentalene

¹A_g

C_2h

1715

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1716

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1717

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1718

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1719

S₄N₄

Tetrasulfur tetranitride

1720

S₈

Octasulfur

¹A₁

D_4d

1721

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1722

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1723

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1724

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1725

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1726

CF₂ClCF₂Cl

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

¹A_g

C_2h

1727

CF₂ClCFCl₂

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

¹A

C₁

1728

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1729

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1730

C₆H₄Cl₂

1,4-dichlorobenzene

1731

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1732

C₉H₈

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

¹A₁

D_2d

1733

C₉H₂₀

Nonane

¹A₁

C_2v

1734

C(CN)₄

tetracyanomethane

¹A₁

T_d

1735

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1736

CH₃COC₆H₅

acetophenone

¹A

C₁

1737

C₃Cl₃N₃

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

¹A₁^'

D_3h

1738

C₃F₆

hexafluoropropene

1739

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1740

C₁₀H₈

Azulene

¹A₁

C_2v

1741

C₁₀H₈

naphthalene

¹A_g

D_2h

1742

C₁₀H₁₀

bullvalene

1743

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1744

C₁₀H₂₂

Decane

¹A_G

C_2h

1745

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1746

C₄F₆

perfluorobutadiene

¹A

C₂

1747

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1748

C₃F₈

perfluoropropane

¹A₁

C_2v

1749

C₁₂H₈

biphenylene

¹A_g

D_2h

1750

C₁₂H₁₀

biphenyl

¹A

D₂

1751

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1752

C₁₆H₁₀

Pyrene

¹A_g

D_2h

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	AsH₄⁺	Arsonium	ash4+
15	Cr	Chromium atom	cr
16	Te	Tellurium atom	te
17	Te⁺	Tellurium atom cation	te+
18	TeH	Telluryl radical	teh
19	H₂Te	Hydrogen Telluride	h2te
20	Mn	Manganese atom	mn
21	I	Iodine atom	iodine
22	I^-	Iodine atom anion	iodine-
23	I⁺	Iodine atom cation	iodine+
24	HI	Hydrogen iodide	hi
25	HI⁺	Hydrogen iodide cation	hi+
26	H₂I⁺	Iodonium	h2i+
27	Fe	Iron atom	fe
28	Xe	Xenon atom	xe
29	XeH⁺	Xenon, protonated	xeh+
30	Co	Cobalt atom	cobalt
31	Ni	Nickel atom	ni
32	SiC^-	silicon monocarbide anion	sic-
33	Si₂H₂	disilyne	si2h2
34	TiN	Titanium mononitride	tin
35	SbN	Antimony nitride	sbn
36	HNC	hydrogen isocyanide	hnc
37	HCP	Phosphaethyne	hcp
38	HCP⁺	Phosphaethyne cation	hcp+
39	HPO	Hydrogen phosphorus oxide	hpo
40	H₂NN	Isodiazene	h2nn
41	LiO^-	lithium oxide anion	lio-
42	LiSe	Lithium monoselenide	lise
43	GaS	Gallium monosulfide	gas
44	CSe⁺	Carbon monoselenide cation	cse+
45	GeSe	Germanium monoselenide	gese
46	O₂^--	dioxygen dianion	o2--
47	TeO	Tellurium monoxide	teo
48	Te₂	Tellurium diatomic	te2
49	H₂CSe	Selenoformaldehyde	h2cse
50	H₂Se₂	hydrogen diselenide	h2se2
51	CH₃O	Methoxy radical	ch3o
52	H₂ONH₃	Water Ammonia Dimer	h2onh3
53	LiI	Lithium Iodide	lii
54	NaI	Sodium Iodide	nai
55	KI	Potassium Iodide	ki
56	ZnF^-	Zinc monofluoride anion	znf-
57	ZnF⁺	Zinc monofluoride cation	znf+
58	AlI	Aluminum monoiodide	ali
59	GaBr	Gallium monobromide	gabr
60	SbF	Antimony monofluoride	sbf
61	SbCl	Antimony monochloride	sbcl
62	BrO⁺	Bromine monoxide cation	bro+
63	SBr	Sulfur monobromide radical	sbr
64	SBr⁺	Sulfur monobromide cation	sbr+
65	IO	Iodine monoxide	io
66	SeBr	Selenium monobromide	sebr
67	IF	Iodine monofluoride	if
68	ICl	Iodine monochloride	icl
69	IBr	Iodine monobromide	ibr
70	I₂	Iodine diatomic	i2
71	I₂⁺	Iodine diatomic cation	i2+
72	HSiF	fluorosilylene	hsif
73	HSiCl	Chlorosilylene	hsicl
74	HSiBr	monobromosilylene	hsibr
75	HOI	Hypoiodous acid	hoi
76	FHF	Hydrogen difluoride	fhf
77	CH₃Cl⁺	Methyl chloride cation	ch3cl+
78	GeH₃F	monofluorogermane	geh3f
79	GeH₃Cl	monochlorogermane	geh3cl
80	SiH₃Br	bromosilane	sih3br
81	CH₃I	methyl iodide	ch3i
82	SiH₃I	Silyl Iodide	sih3i
83	SiC₂	Silicon dicarbide	sic2
84	CuCN	Copper cyanide	cucn
85	AlCN	Aluminum monocyanide	alcn
86	AlNC	Aluminum isocyanide	alnc
87	CNN	Diazocarbene	cnn
88	HCNN	diazomethyl radical	hcnn
89	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
90	NH₂BHNH₂	diaminoborane	nh2bhnh2
91	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
92	LiO₂	Lithium dioxide	lio2
93	SCTe	Carbon sulfide Telluride	scte
94	O₃⁺	Ozone cation	o3+
95	TeO₂	Tellurium Dioxide	teo2
96	CS₂H⁺	Carbon disulfide, protonated	cs2h+
97	HOCN	cyanic acid	hocn
98	HNNO	nitrosoazane	hnno
99	CH₃CO^-	Acetyl anion	ch3co-
100	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
101	H₂OH₂CO	water formaldehyde dimer	h2oh2co
102	CH₃OHH₂O	methanol water dimer	ch3ohh2o
103	H₂OCH₃OH	water methanol dimer	h2och3oh
104	ICN	Cyanogen iodide	icn
105	FBO	Boron monofluoride monoxide	fbo
106	BeBr₂	Beryllium bromide	bebr2
107	INO	Nitrosyl iodide	ino
108	FOO⁺	Fluorine dioxide cation	foo+
109	ClOO⁺	chloroperoxy cation	cloo+
110	PF₂⁺	Phosphorus difluoride cation	pf2+
111	SeF₂	Selenium difluoride	sef2
112	SeCl₂	Selenium Dichloride	secl2
113	SBr₂	Sulfur dibromide	sbr2
114	SeBr₂	Selenium dibromide	sebr2
115	Br₃^-	tribromide anion	br3-
116	I₃^-	triiodide	i3-
117	CH₂FI	fluoroiodomethane	ch2fi
118	CH₂ClI	chloroiodomethane	ch2cli
119	CH₂BrI	bromoiodomethane	ch2bri
120	CH₂I₂	Diiodomethane	ch2i2
121	CH₂CHF⁺	fluoroethene cation	ch2chf+
122	C₂H₃I	Vinyl iodide	c2h3i
123	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
124	C₂H₅I	Ethyl iodide	c2h5i
125	XeF₂	Xenon difluoride	xef2
126	C₂H₃CCH	1-Buten-3-yne	c2h3cch
127	CH₂CCHCH₃	1,2-Butadiene	butad12
128	B(CH₃)₃	trimethylborane	bme3
129	C(CH₃)₃	Tert-butyl radical	tbutyl
130	CH₃CH(CH₃)CH₃	Isobutane	isobutane
131	SiH(CH₃)₃	trimethylsilane	trimsi
132	HCCCN	Cyanoacetylene	hcccn
133	C₃H₃N	acrylonitrile	ch2chcn
134	C₂H₅CN	ethyl cyanide	c2h5cn
135	C₃H₇N	Cyclopropylamine	cpram
136	C₃H₇N	Azetidine	azet
137	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
138	N(CH₃)₃	Trimethylamine	trimeam
139	Li₂O₂	dilithium dioxide	li2o2
140	Na₂O₂	disodium dioxide	na2o2
141	K₂O₂	dipotassium dioxide	k2o2
142	SO₃^--	Sulfate dianion	so3--
143	TeO₃	Tellurium trioxide	teo3
144	C₂H₂CO	cyclopropenone	c2h2co
145	HCCCHO	2-propynal	hcccho
146	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
147	H₂CS₃	thiocarbonic acid	h2cs3
148	C₂H₃NO	Nitrosoethylene	c2h3no
149	C₃H₄O	2-Propyn-1-ol	c107197
150	C₃H₄O	allenol	c9000071
151	C₃H₄O	Methylketene	c6004440
152	NH₂CONH₂⁺	Urea cation	urea+
153	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
154	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
155	HCOOHH₂O	Formic acid water dimer	hcoohh2o
156	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
157	CH₃CONH₂	Acetamide	acetamide
158	C₃H₆O	Propylene oxide	prox
159	C₃H₆S	Thiirane, methyl-	methiirane
160	C₂H₆O₂	1,2-Ethanediol	ethdiol
161	CH₃SOCH₃	Dimethyl sulfoxide	dmso
162	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
163	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
164	C₃H₇SH	1-Propanethiol	prsh
165	CH₃CHSHCH₃	2-Propanethiol	isoprsh
166	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
167	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
168	Na₂F₂	Sodium Fluoride Dimer	na2f2
169	BClF₂	Chlorodifluoroborane	bclf2
170	AlBr₃	Aluminum Bromide	albr3
171	ClO₃	Chlorine trioxide	clo3
172	BrO₃^-	Bromate anion	bro3-
173	NF₃⁺	Nitrogen trifluoride cation	nf3+
174	SbF₃	Antimony Trifluoride	sbf3
175	SbCl₃	Antimony Trichloride	sbcl3
176	AsBr₃	Arsenic tribromide	asbr3
177	NI₃	Nitrogen triiodide	ni3
178	PI₃	Phosphorus triiodide	pi3
179	IF₃	iodone trifluoride	if3
180	CHF₂I	difluoroiodomethane	chf2i
181	CHFClI	fluorochloroiodomethane	chfcli
182	CHCl₂I	dichloroiodomethane	chcl2i
183	CHI₃	Iodoform	chi3
184	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
185	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
186	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
187	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
188	CH₂CFCH₃	2-fluoropropene	2fpro
189	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
190	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
191	C₅H₆	1,3-Cyclopentadiene	c542927
192	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
193	C₅H₆	3-Penten-1-yne, (E)-	c2004695
194	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
195	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
196	C₅H₆	Cyclopropylacetylene	c6746947
197	C₅H₇	1,3-pentadienyl radical	pdyl
198	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
199	C₅H₈	1,2-Pentadiene	c591957
200	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
201	C₅H₈	1,3-Pentadiene, (E)-	c2004708
202	C₅H₈	2,3-Pentadiene	c591968
203	C₅H₈	Cyclobutane, methylene-	c1120565
204	C₅H₈	Cyclopentene	c142290
205	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
206	C₅H₁₀	1-Butene, 2-methyl-	c563462
207	C₅H₁₀	2-Butene, 2-methyl-	c513359
208	C₅H₁₀	2-Pentene, (E)-	c646048
209	C₅H₁₀	2-Pentene, (Z)-	c627203
210	C₅H₁₀	Cyclopentane	c287923
211	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
212	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
213	C₅H₁₂	Butane, 2-methyl-	buta2
214	C₅H₁₂	Pentane	pentane
215	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
216	C₂H₃N₃	1H-1,2,4-Triazole	c288880
217	C₃H₄N₂	1H-Pyrazole	1hpyraz
218	C₄H₅N	(E)-2-Butenenitrile	c627269
219	C₄H₅N	(Z)-2-Butenenitrile	c1190767
220	C₄H₅N	2H-pyrrole	pyrrole2
221	C₄H₅N	3H-pyrrole	pyrrole3
222	C₄H₅N	Cyclopropanecarbonitrile	c5500210
223	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
224	C₃H₆N₂	3-Aminopropionitrile	c151188
225	C₅H₈	Bicyclo[2.1.0]pentane	c185944
226	C₅H₈	Spiropentane	c157404
227	C₄H₉N	Cyclobutylamine	cbam
228	C₄H₉N	Pyrrolidine	pyrrolidine
229	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
230	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
231	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
232	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
233	B₂O₃	diboron trioxide	b2o3
234	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
235	H₂SO₄	Sulfuric acid	h2so4
236	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
237	CH₃NO₃	Methyl nitrate	ch3no3
238	C₄H₄O	Furan	furan
239	C₄H₄O⁺	Furan cation	furan+
240	C₄H₄S	Thiophene	furans
241	C₃H₄O₂	β–Propiolactone	beta
242	C₃H₄O₂	2-Propenoic acid	propenoic2
243	C₂H₄O₃	trioxolane124	triox
244	CH₂CHCONH₂	Acrylamide	c79061
245	CH₅N₃S	Hydrazinecarbothioamide	c79196
246	H₂NCH₂COOH	Glycine	glycine
247	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
248	C₄H₆O	Cyclobutanone	cbutone
249	C₄H₆O	Furan, 2,3-dihydro-	furan23h
250	C₄H₆O	Furan, 2,5-dihydro-	furan25h
251	CH₂CHOCHCH₂	Vinyl ether	vinylether
252	CHOCHCHCH₃	2-Butenal	butenal2
253	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
254	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
255	C₂H₆N₂O	Urea, methyl-	c598505
256	C₃H₆O₂	1,3-Dioxolane	dioxolane
257	C₃H₇NO	Propanamide	propanam
258	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
259	C₄H₈O	Furan, tetrahydro-	thf
260	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
261	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
262	CHOCH₂CH₂CH₃	Butanal	butanal
263	C₃H₈O₂	1,3-Propanediol	c504632
264	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
265	C₃H₈O₂	Methane, dimethoxy-	c109875
266	C₃H₈O₂	Propylene glycol	c57556
267	C₃H₈S₂	1,3-Propanedithiol	c109808
268	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
269	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
270	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
271	C₄H₁₀O	Ethoxy ethane	etoet
272	C₄H₁₀O	Propane, 2-methoxy-	c598538
273	C₄H₁₀O⁺	1-Butanol cation	butanol1+
274	C₂H₅SC₂H₅	Diethyl sulfide	etset
275	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
276	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
277	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
278	FNO₃	Fluorine nitrate	fno3
279	ClFO₃	Perchloryl fluoride	clfo3
280	SO₂Cl₂	Sulfuryl chloride	so2cl2
281	F₃NO	Nitrogen trifluoride oxide	f3no
282	F₃PO	Phosphoryl fluoride	pf3o
283	Cl₃PO	Phosphoryl chloride	pcl3o
284	CF₄	Carbon tetrafluoride	cf4
285	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
286	SiF₄	Silicon tetrafluoride	sif4
287	CF₂Cl₂	difluorodichloromethane	cf2cl2
288	CFCl₃	Trichloromonofluoromethane	cfcl3
289	CCl₄	Carbon tetrachloride	ccl4
290	CCl₄⁺	Carbon tetrachloride cation	ccl4+
291	SiCl₄	Silane, tetrachloro-	sicl4
292	CF₃I	trifluoroiodomethane	cf3i
293	CCl₃I	trichloroiodomethane	ccl3i
294	CFClBrI	fluorochlorobromoiodomethane	cfclbri
295	CF₂I₂	difluorodiiodomethane	cf2i2
296	CCl₂I₂	dichlorodiiodomethane	ccl2i2
297	SiBr₄	Silicon tetrabromide	sibr4
298	CBr₃I	tribromoiododmethane	cbr3i
299	GeBr₄	Germanium tetrabromide	gebr4
300	CI₄	tetraiodomethane	ci4
301	SiI₄	silicon tetraiodide	sii4
302	SCl₄	Sulfur tetrachloride	scl4
303	CHClCCl₂	Trichloroethylene	chclccl2
304	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
305	HSO₃F	Fluorosulfonic acid	hso3f
306	CHClCCHCl	1,3-dichloroallene	chclcchcl
307	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
308	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
309	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
310	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
311	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
312	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
313	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
314	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
315	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
316	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
317	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
318	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
319	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
320	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
321	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
322	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
323	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
324	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
325	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
326	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
327	C₄H₉F	1-fluorobutane	butaf1
328	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
329	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
330	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
331	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
332	XeF₄	Xenon tetrafluoride	xef4
333	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
334	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
335	C₆H₆	2,4-Hexadiyne	hexadiyne
336	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
337	C₆H₆	Benzene	benzene
338	C₆H₆⁺	Benzene cation	c6h6+
339	C₆H₈	(E)-hexa-1,3,5-triene	c821078
340	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
341	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
342	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
343	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
344	C₆H₈	3-Methylenecyclopentene	c930267
345	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
346	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
347	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
348	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
349	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
350	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
351	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
352	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
353	C₆H₁₀	1-Hexyne	hexyne1
354	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
355	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
356	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
357	C₆H₁₀	2-Hexyne	c764352
358	C₆H₁₀	cyclohexene	cyclohexene
359	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
360	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
361	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
362	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
363	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
364	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
365	C₆H₁₂	(E)-2-Hexene	e2hexene
366	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
367	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
368	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
369	C₆H₁₂	3-methylenepentane	c760214
370	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
371	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
372	C₆H₁₂	Cyclopentane, methyl-	c96377
373	C₆H₁₂	Ethylcyclobutane	c4806615
374	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
375	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
376	C₆H₁₄	Hexane	hexane
377	C₆H₁₄	Pentane, 2-methyl-	penta2
378	C₆H₁₄	Pentane, 3-methyl-	penta3
379	C₄N₂	2-Butynedinitrile	c4n2
380	C₃H₃N₃	1,3,5-Triazine	triazine135
381	CH₃N₅	5-Aminotetrazole	c4418615
382	C₄H₄N₂	1,3-Diazine	diazine13
383	C₄H₄N₂	Pyrazine	pyrazine
384	C₄H₄N₂	Pyridazine	pyridazine
385	C₄H₄N₂	Succinonitrile	c110612
386	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
387	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
388	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
389	C₅H₅N	E-2,4-pentadienenitrile	bdcn
390	C₅H₅N	Pyridine	pyridine
391	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
392	C₅H₇N	(E)-2-Pentenenitrile	c26294984
393	C₅H₇N	(E)-3-Pentenenitrile	c16529661
394	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
395	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
396	C₅H₇N	Cyclobutanecarbonitrile	c4426113
397	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
398	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
399	C₅H₉N	Pentanenitrile	c110598
400	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
401	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
402	C₅H₁₁N	Cyclopentanamine	cypentam
403	C₅H₁₁N	Piperidine	piper
404	C₄H₁₂N₂	1,2-Butanediamine	c4426486
405	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
406	Li₂CO₃	Lithium Carbonate	li2co3
407	N₂O₄	Dinitrogen tetroxide	n2o4
408	C₂H₃NO₃	Oxamic acid	oxamic
409	C₄H₄O₂	2(5H)-Furanone	furanone
410	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
411	C₂H₄N₂O₂	Oxalamide	oxalamide
412	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
413	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
414	C₂H₄O₄	Formic acid dimer	fadimer
415	C₄H₅NO	3-Methylisoxazole	isox3m
416	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
417	C₄H₅NS	4-Methylthiazole	c693958
418	C₅H₆S	Thiophene, 2-methyl-	c554143
419	C₅H₆S	Thiophene, 3-methyl-	c616444
420	C₄H₆O₂	γ–Butyrolactone	c96480
421	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
422	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
423	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
424	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
425	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
426	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
427	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
428	C₄H₆OS	Vinyl sulfoxide	c1115157
429	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
430	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
431	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
432	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
433	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
434	C₄H₇NO	2-Pyrrolidinone	c616455
435	C₄H₇NO	Methacrylamide	c79390
436	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
437	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
438	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
439	CH₃CH(NH₂)COOH	Alanine	alanine
440	CH₃NHCH₂COOH	Sarcosine	sarcosine
441	NH₂CH₂CH₂COOH	β–alanine	betaalanine
442	NH₂COOC₂H₅	Urethane	urethane
443	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
444	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
445	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
446	NH₂CONHC₂H₅	Urea, ethyl-	c625525
447	C₄H₈O₂	1,3-Dioxane	dioxan13
448	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
449	C₄H₈O₂	1,4-Dioxane	dioxan14
450	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
451	C₄H₈OS	s-Ethyl thioacetate	c625605
452	C₃H₈O₃	1,2,3-Propanetriol	glycerin
453	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
454	C₄H₉NO	Butanamide	c541355
455	C₄H₉NO	Propanamide, 2-methyl-	c563837
456	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
457	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
458	C₅H₁₀O	2-Pentanone	mpk
459	C₅H₁₀O	Cyclopentanol	c96413
460	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
461	C₅H₁₀O	Pentanal	pal
462	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
463	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
464	C₅H₁₀S	Cyclopentanethiol	c1679078
465	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
466	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
467	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
468	C₄H₁₀O₂	1,3-Butanediol	budiol13
469	C₄H₁₀O₂	1,4-Butanediol	budiol14
470	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
471	C₄H₁₀OS	Diethyl sulfoxide	c70291
472	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
473	C₄H₁₁NO	Diethylhydroxylamine	c3710847
474	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
475	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
476	C₅H₁₂O	1-Pentanol	pentanol1
477	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
478	C₅H₁₂O	2-Pentanol	peol2
479	C₅H₁₂O	Butane, 1-methoxy-	meobu
480	C₅H₁₂O	Propane, 1-ethoxy-	proet
481	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
482	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
483	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
484	C₅H₁₂S	1-Pentanethiol	c110667
485	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
486	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
487	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
488	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
489	C₅H₁₂S	Ethyl propyl sulfide	c4110503
490	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
491	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
492	CF₃CN	Acetonitrile, trifluoro-	cf3cn
493	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
494	C₂F₄	Tetrafluoroethylene	c2f4
495	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
496	C₂FCl₃	fluorotrichloroethene	c2fcl3
497	C₂Cl₄	Tetrachloroethylene	c2cl4
498	PF₅	Phosphorus pentafluoride	pf5
499	PCl₅	Phosphorus pentachloride	pcl5
500	SbCl₅	Antimony pentachloride	sbcl5

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

AsH₄⁺

Arsonium

ash4+

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

SiC^-

silicon monocarbide anion

sic-

Si₂H₂

disilyne

si2h2

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNC

hydrogen isocyanide

hnc

HCP

Phosphaethyne

hcp

HCP⁺

Phosphaethyne cation

hcp+

HPO

Hydrogen phosphorus oxide

hpo

H₂NN

Isodiazene

h2nn

LiO^-

lithium oxide anion

lio-

LiSe

Lithium monoselenide

lise

GaS

Gallium monosulfide

gas

CSe⁺

Carbon monoselenide cation

cse+

GeSe

Germanium monoselenide

gese

O₂^--

dioxygen dianion

o2--

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

H₂CSe

Selenoformaldehyde

h2cse

H₂Se₂

hydrogen diselenide

h2se2

CH₃O

Methoxy radical

ch3o

H₂ONH₃

Water Ammonia Dimer

h2onh3

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

GaBr

Gallium monobromide

gabr

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

BrO⁺

Bromine monoxide cation

bro+

SBr

Sulfur monobromide radical

sbr

SBr⁺

Sulfur monobromide cation

sbr+

Iodine monoxide

SeBr

Selenium monobromide

sebr

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HSiF

fluorosilylene

hsif

HSiCl

Chlorosilylene

hsicl

HSiBr

monobromosilylene

hsibr

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

CH₃Cl⁺

Methyl chloride cation

ch3cl+

GeH₃F

monofluorogermane

geh3f

GeH₃Cl

monochlorogermane

geh3cl

SiH₃Br

bromosilane

sih3br

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

SiC₂

Silicon dicarbide

sic2

CuCN

Copper cyanide

cucn

AlCN

Aluminum monocyanide

alcn

AlNC

Aluminum isocyanide

alnc

CNN

Diazocarbene

cnn

HCNN

diazomethyl radical

hcnn

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

LiO₂

Lithium dioxide

lio2

SCTe

Carbon sulfide Telluride

scte

O₃⁺

Ozone cation

o3+

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HOCN

cyanic acid

hocn

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

100

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

101

H₂OH₂CO

water formaldehyde dimer

h2oh2co

102

CH₃OHH₂O

methanol water dimer

ch3ohh2o

103

H₂OCH₃OH

water methanol dimer

h2och3oh

104

ICN

Cyanogen iodide

icn

105

FBO

Boron monofluoride monoxide

fbo

106

BeBr₂

Beryllium bromide

bebr2

107

INO

Nitrosyl iodide

ino

108

FOO⁺

Fluorine dioxide cation

foo+

109

ClOO⁺

chloroperoxy cation

cloo+

110

PF₂⁺

Phosphorus difluoride cation

pf2+

111

SeF₂

Selenium difluoride

sef2

112

SeCl₂

Selenium Dichloride

secl2

113

SBr₂

Sulfur dibromide

sbr2

114

SeBr₂

Selenium dibromide

sebr2

115

Br₃^-

tribromide anion

br3-

116

I₃^-

triiodide

i3-

117

CH₂FI

fluoroiodomethane

ch2fi

118

CH₂ClI

chloroiodomethane

ch2cli

119

CH₂BrI

bromoiodomethane

ch2bri

120

CH₂I₂

Diiodomethane

ch2i2

121

CH₂CHF⁺

fluoroethene cation

ch2chf+

122

C₂H₃I

Vinyl iodide

c2h3i

123

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

124

C₂H₅I

Ethyl iodide

c2h5i

125

XeF₂

Xenon difluoride

xef2

126

C₂H₃CCH

1-Buten-3-yne

c2h3cch

127

CH₂CCHCH₃

1,2-Butadiene

butad12

128

B(CH₃)₃

trimethylborane

bme3

129

C(CH₃)₃

Tert-butyl radical

tbutyl

130

CH₃CH(CH₃)CH₃

Isobutane

isobutane

131

SiH(CH₃)₃

trimethylsilane

trimsi

132

HCCCN

Cyanoacetylene

hcccn

133

C₃H₃N

acrylonitrile

ch2chcn

134

C₂H₅CN

ethyl cyanide

c2h5cn

135

C₃H₇N

Cyclopropylamine

cpram

136

C₃H₇N

Azetidine

azet

137

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

138

N(CH₃)₃

Trimethylamine

trimeam

139

Li₂O₂

dilithium dioxide

li2o2

140

Na₂O₂

disodium dioxide

na2o2

141

K₂O₂

dipotassium dioxide

k2o2

142

SO₃^--

Sulfate dianion

so3--

143

TeO₃

Tellurium trioxide

teo3

144

C₂H₂CO

cyclopropenone

c2h2co

145

HCCCHO

2-propynal

hcccho

146

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

147

H₂CS₃

thiocarbonic acid

h2cs3

148

C₂H₃NO

Nitrosoethylene

c2h3no

149

C₃H₄O

2-Propyn-1-ol

c107197

150

C₃H₄O

allenol

c9000071

151

C₃H₄O

Methylketene

c6004440

152

NH₂CONH₂⁺

Urea cation

urea+

153

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

154

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

155

HCOOHH₂O

Formic acid water dimer

hcoohh2o

156

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

157

CH₃CONH₂

Acetamide

acetamide

158

C₃H₆O

Propylene oxide

prox

159

C₃H₆S

Thiirane, methyl-

methiirane

160

C₂H₆O₂

1,2-Ethanediol

ethdiol

161

CH₃SOCH₃

Dimethyl sulfoxide

dmso

162

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

163

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

164

C₃H₇SH

1-Propanethiol

prsh

165

CH₃CHSHCH₃

2-Propanethiol

isoprsh

166

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

167

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

168

Na₂F₂

Sodium Fluoride Dimer

na2f2

169

BClF₂

Chlorodifluoroborane

bclf2

170

AlBr₃

Aluminum Bromide

albr3

171

ClO₃

Chlorine trioxide

clo3

172

BrO₃^-

Bromate anion

bro3-

173

NF₃⁺

Nitrogen trifluoride cation

nf3+

174

SbF₃

Antimony Trifluoride

sbf3

175

SbCl₃

Antimony Trichloride

sbcl3

176

AsBr₃

Arsenic tribromide

asbr3

177

NI₃

Nitrogen triiodide

ni3

178

PI₃

Phosphorus triiodide

pi3

179

IF₃

iodone trifluoride

if3

180

CHF₂I

difluoroiodomethane

chf2i

181

CHFClI

fluorochloroiodomethane

chfcli

182

CHCl₂I

dichloroiodomethane

chcl2i

183

CHI₃

Iodoform

chi3

184

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

185

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

186

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

187

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

188

CH₂CFCH₃

2-fluoropropene

2fpro

189

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

190

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

191

C₅H₆

1,3-Cyclopentadiene

c542927

192

C₅H₆

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

c78808

193

C₅H₆

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

c2004695

194

C₅H₆

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

c1574409

195

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

196

C₅H₆

Cyclopropylacetylene

c6746947

197

C₅H₇

1,3-pentadienyl radical

pdyl

198

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

199

C₅H₈

1,2-Pentadiene

c591957

200

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

201

C₅H₈

1,3-Pentadiene, (E)-

c2004708

202

C₅H₈

2,3-Pentadiene

c591968

203

C₅H₈

Cyclobutane, methylene-

c1120565

204

C₅H₈

Cyclopentene

c142290

205

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

206

C₅H₁₀

1-Butene, 2-methyl-

c563462

207

C₅H₁₀

2-Butene, 2-methyl-

c513359

208

C₅H₁₀

2-Pentene, (E)-

c646048

209

C₅H₁₀

2-Pentene, (Z)-

c627203

210

C₅H₁₀

Cyclopentane

c287923

211

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

212

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

213

C₅H₁₂

Butane, 2-methyl-

buta2

214

C₅H₁₂

Pentane

pentane

215

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

216

C₂H₃N₃

1H-1,2,4-Triazole

c288880

217

C₃H₄N₂

1H-Pyrazole

1hpyraz

218

C₄H₅N

(E)-2-Butenenitrile

c627269

219

C₄H₅N

(Z)-2-Butenenitrile

c1190767

220

C₄H₅N

2H-pyrrole

pyrrole2

221

C₄H₅N

3H-pyrrole

pyrrole3

222

C₄H₅N

Cyclopropanecarbonitrile

c5500210

223

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

224

C₃H₆N₂

3-Aminopropionitrile

c151188

225

C₅H₈

Bicyclo[2.1.0]pentane

c185944

226

C₅H₈

Spiropentane

c157404

227

C₄H₉N

Cyclobutylamine

cbam

228

C₄H₉N

Pyrrolidine

pyrrolidine

229

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

230

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

231

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

232

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

233

B₂O₃

diboron trioxide

b2o3

234

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

235

H₂SO₄

Sulfuric acid

h2so4

236

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

237

CH₃NO₃

Methyl nitrate

ch3no3

238

C₄H₄O

Furan

furan

239

C₄H₄O⁺

Furan cation

furan+

240

C₄H₄S

Thiophene

furans

241

C₃H₄O₂

β–Propiolactone

beta

242

C₃H₄O₂

2-Propenoic acid

propenoic2

243

C₂H₄O₃

trioxolane124

triox

244

CH₂CHCONH₂

Acrylamide

c79061

245

CH₅N₃S

Hydrazinecarbothioamide

c79196

246

H₂NCH₂COOH

Glycine

glycine

247

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

248

C₄H₆O

Cyclobutanone

cbutone

249

C₄H₆O

Furan, 2,3-dihydro-

furan23h

250

C₄H₆O

Furan, 2,5-dihydro-

furan25h

251

CH₂CHOCHCH₂

Vinyl ether

vinylether

252

CHOCHCHCH₃

2-Butenal

butenal2

253

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

254

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

255

C₂H₆N₂O

Urea, methyl-

c598505

256

C₃H₆O₂

1,3-Dioxolane

dioxolane

257

C₃H₇NO

Propanamide

propanam

258

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

259

C₄H₈O

Furan, tetrahydro-

thf

260

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

261

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

262

CHOCH₂CH₂CH₃

Butanal

butanal

263

C₃H₈O₂

1,3-Propanediol

c504632

264

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

265

C₃H₈O₂

Methane, dimethoxy-

c109875

266

C₃H₈O₂

Propylene glycol

c57556

267

C₃H₈S₂

1,3-Propanedithiol

c109808

268

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

269

C₄H₁₀O

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

butanol2

270

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

271

C₄H₁₀O

Ethoxy ethane

etoet

272

C₄H₁₀O

Propane, 2-methoxy-

c598538

273

C₄H₁₀O⁺

1-Butanol cation

butanol1+

274

C₂H₅SC₂H₅

Diethyl sulfide

etset

275

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

276

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

277

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

278

FNO₃

Fluorine nitrate

fno3

279

ClFO₃

Perchloryl fluoride

clfo3

280

SO₂Cl₂

Sulfuryl chloride

so2cl2

281

F₃NO

Nitrogen trifluoride oxide

f3no

282

F₃PO

Phosphoryl fluoride

pf3o

283

Cl₃PO

Phosphoryl chloride

pcl3o

284

CF₄

Carbon tetrafluoride

cf4

285

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

286

SiF₄

Silicon tetrafluoride

sif4

287

CF₂Cl₂

difluorodichloromethane

cf2cl2

288

CFCl₃

Trichloromonofluoromethane

cfcl3

289

CCl₄

Carbon tetrachloride

ccl4

290

CCl₄⁺

Carbon tetrachloride cation

ccl4+

291

SiCl₄

Silane, tetrachloro-

sicl4

292

CF₃I

trifluoroiodomethane

cf3i

293

CCl₃I

trichloroiodomethane

ccl3i

294

CFClBrI

fluorochlorobromoiodomethane

cfclbri

295

CF₂I₂

difluorodiiodomethane

cf2i2

296

CCl₂I₂

dichlorodiiodomethane

ccl2i2

297

SiBr₄

Silicon tetrabromide

sibr4

298

CBr₃I

tribromoiododmethane

cbr3i

299

GeBr₄

Germanium tetrabromide

gebr4

300

CI₄

tetraiodomethane

ci4

301

SiI₄

silicon tetraiodide

sii4

302

SCl₄

Sulfur tetrachloride

scl4

303

CHClCCl₂

Trichloroethylene

chclccl2

304

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

305

HSO₃F

Fluorosulfonic acid

hso3f

306

CHClCCHCl

1,3-dichloroallene

chclcchcl

307

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

308

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

309

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

310

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

311

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

312

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

313

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

314

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

315

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

316

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

317

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

318

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

319

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

320

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

321

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

322

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

323

CH₃CClCHCH₃

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

bute2cl2e

324

CH₃CClCHCH₃

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

bute2cl2z

325

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

326

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

327

C₄H₉F

1-fluorobutane

butaf1

328

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

329

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

330

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

331

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

332

XeF₄

Xenon tetrafluoride

xef4

333

C₆H₄

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

c6h4e

334

C₆H₄

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

c6h4z

335

C₆H₆

2,4-Hexadiyne

hexadiyne

336

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

337

C₆H₆

Benzene

benzene

338

C₆H₆⁺

Benzene cation

c6h6+

339

C₆H₈

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

c821078

340

C₆H₈

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

hexatri135

341

C₆H₈

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

hetr234c

342

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

343

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

344

C₆H₈

3-Methylenecyclopentene

c930267

345

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

346

C₆H₈

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

c30830207

347

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

348

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

349

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

350

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

351

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

352

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

353

C₆H₁₀

1-Hexyne

hexyne1

354

C₆H₁₀

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

hexdi24ee

355

C₆H₁₀

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

hexdi24ez

356

C₆H₁₀

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

hexdi24zz

357

C₆H₁₀

2-Hexyne

c764352

358

C₆H₁₀

cyclohexene

359

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

360

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

361

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

362

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

363

C₆H₁₂

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

dmcb12t

364

C₆H₁₂

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

dmcb13t

365

C₆H₁₂

(E)-2-Hexene

e2hexene

366

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

367

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

368

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

369

C₆H₁₂

3-methylenepentane

c760214

370

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

371

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

372

C₆H₁₂

Cyclopentane, methyl-

c96377

373

C₆H₁₂

Ethylcyclobutane

c4806615

374

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

375

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

376

C₆H₁₄

Hexane

hexane

377

C₆H₁₄

Pentane, 2-methyl-

penta2

378

C₆H₁₄

Pentane, 3-methyl-

penta3

379

C₄N₂

2-Butynedinitrile

c4n2

380

C₃H₃N₃

1,3,5-Triazine

triazine135

381

CH₃N₅

5-Aminotetrazole

c4418615

382

C₄H₄N₂

1,3-Diazine

diazine13

383

C₄H₄N₂

Pyrazine

pyrazine

384

C₄H₄N₂

Pyridazine

pyridazine

385

C₄H₄N₂

Succinonitrile

c110612

386

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

387

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

388

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

389

C₅H₅N

E-2,4-pentadienenitrile

bdcn

390

C₅H₅N

Pyridine

pyridine

391

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

392

C₅H₇N

(E)-2-Pentenenitrile

c26294984

393

C₅H₇N

(E)-3-Pentenenitrile

c16529661

394

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

395

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

396

C₅H₇N

Cyclobutanecarbonitrile

c4426113

397

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

398

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

399

C₅H₉N

Pentanenitrile

c110598

400

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

401

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

402

C₅H₁₁N

Cyclopentanamine

cypentam

403

C₅H₁₁N

Piperidine

piper

404

C₄H₁₂N₂

1,2-Butanediamine

c4426486

405

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

406

Li₂CO₃

Lithium Carbonate

li2co3

407

N₂O₄

Dinitrogen tetroxide

n2o4

408

C₂H₃NO₃

Oxamic acid

oxamic

409

C₄H₄O₂

2(5H)-Furanone

furanone

410

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

411

C₂H₄N₂O₂

Oxalamide

oxalamide

412

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

413

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

414

C₂H₄O₄

Formic acid dimer

fadimer

415

C₄H₅NO

3-Methylisoxazole

isox3m

416

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

417

C₄H₅NS

4-Methylthiazole

c693958

418

C₅H₆S

Thiophene, 2-methyl-

c554143

419

C₅H₆S

Thiophene, 3-methyl-

c616444

420

C₄H₆O₂

γ–Butyrolactone

c96480

421

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

422

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

423

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

424

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

425

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

426

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

427

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

428

C₄H₆OS

Vinyl sulfoxide

c1115157

429

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

430

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

431

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

432

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

433

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

434

C₄H₇NO

2-Pyrrolidinone

c616455

435

C₄H₇NO

Methacrylamide

c79390

436

C₄H₇NO

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

c1120645

437

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

438

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

439

CH₃CH(NH₂)COOH

Alanine

alanine

440

CH₃NHCH₂COOH

Sarcosine

sarcosine

441

NH₂CH₂CH₂COOH

β–alanine

betaalanine

442

NH₂COOC₂H₅

Urethane

urethane

443

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

444

C₅H₈O

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

c1487156

445

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

446

NH₂CONHC₂H₅

Urea, ethyl-

c625525

447

C₄H₈O₂

1,3-Dioxane

dioxan13

448

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

449

C₄H₈O₂

1,4-Dioxane

dioxan14

450

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

451

C₄H₈OS

s-Ethyl thioacetate

c625605

452

C₃H₈O₃

1,2,3-Propanetriol

glycerin

453

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

454

C₄H₉NO

Butanamide

c541355

455

C₄H₉NO

Propanamide, 2-methyl-

c563837

456

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

457

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

458

C₅H₁₀O

2-Pentanone

mpk

459

C₅H₁₀O

Cyclopentanol

c96413

460

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

461

C₅H₁₀O

Pentanal

pal

462

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

463

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

464

C₅H₁₀S

Cyclopentanethiol

c1679078

465

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

466

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

467

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

468

C₄H₁₀O₂

1,3-Butanediol

budiol13

469

C₄H₁₀O₂

1,4-Butanediol

budiol14

470

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

471

C₄H₁₀OS

Diethyl sulfoxide

c70291

472

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

473

C₄H₁₁NO

Diethylhydroxylamine

c3710847

474

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

475

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

476

C₅H₁₂O

1-Pentanol

pentanol1

477

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

478

C₅H₁₂O

2-Pentanol

peol2

479

C₅H₁₂O

Butane, 1-methoxy-

meobu

480

C₅H₁₂O

Propane, 1-ethoxy-

proet

481

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

482

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

483

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

484

C₅H₁₂S

1-Pentanethiol

c110667

485

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

486

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

487

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

488

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

489

C₅H₁₂S

Ethyl propyl sulfide

c4110503

490

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

491

C₅H₁₂S

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

c6163640

492

CF₃CN

Acetonitrile, trifluoro-

cf3cn

493

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

494

C₂F₄

Tetrafluoroethylene

c2f4

495

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

496

C₂FCl₃

fluorotrichloroethene

c2fcl3

497

C₂Cl₄

Tetrachloroethylene

c2cl4

498

PF₅

Phosphorus pentafluoride

pf5

499

PCl₅

Phosphorus pentachloride

pcl5

500

SbCl₅

Antimony pentachloride

sbcl5

501

IF₅

pentafluoroiodine

if5

502

CHFClCHFCl

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

chfclchfcl

503

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

504

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

505

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

506

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

507

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

508

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

509

C₄H₈Cl₂

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

c2211678

510

C₄H₈Cl₂

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

c4028562

511

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

512

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

513

C₆H₅CH₂

benzyl radical

benzyl

514

C₆H₅CH₃

toluene

515

C₇H₈

cycloheptatriene

cht

516

C₇H₈

Quadricyclane

qucy

517

C₇H₁₂

Norbornane

nor

518

C₇H₁₆

2-methylhexane

2mhex

519

C₇H₁₆

3-methylhexane

hex3m

520

CH(CN)₃

tricyanomethane

mecn3

521

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

522

C₆H₇N

2-Methylpyridine

523

C₆H₅NH₂

aniline

524

C₆H₁₃N

2-Methylpiperidine

pip2m

525

C₆H₁₃N

cyclohexanamine

cham

526

N₂O₅

Dinitrogen pentoxide

n2o5

527

C₆H₅O

phenoxy radical

phenoxy

528

C₅H₅NO

2(1H)-Pyridinone

c72762006

529

C₅H₅NO

2(3H)-Pyridinone

c9000048

530

C₅H₅NO

2(5H)-Pyridinone

c9000037

531

C₅H₅NO

2-Pyridinol

c109104

532

C₅H₅NO

3(2H)-Pyridinone

c9000004

533

C₅H₅NO

3(4H)-Pyridinone

c9000026

534

C₅H₅NO

3(6H)-Pyridinone

c9000015

535

C₅H₅NO

3-Pyridinol

c109002

536

C₅H₅NO

4(1H)-Pryidinone

c9000060

537

C₅H₅NO

4(3H)-Pryidinone

c9000059

538

C₅H₅NO

4-Pyridinol

c626642

539

C₆H₅OH

phenol

540

C₆H₆O

2,4-Cyclohexadienone

c24599573

541

C₆H₅SH

Benzenethiol

phsh

542

C₅H₈O₂

Acetylacetone

acac

543

C₄H₈O₂S

Sulfolane

sulfolane

544

CH(C₂H₃)₃

trivinyl methane

tvm

545

C₆H₁₀O

cyclohexanone

chexo

546

C₆H₁₂O

hexanal

c6h12o

547

CF₃COCl

trifluoroacetyl chloride

cf3cocl

548

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

549

CF₃CHCl₂

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

cf3chcl2

550

CHCl₂CClF₂

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

chcl2cclf2

551

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

552

C₆H₅Cl

chlorobenzene

bzcl

553

C₆H₅Br

bromobenzene

bzbr

554

C₆H₅CCH

phenylacetylene

phac

555

C₆H₅CHCH₂

Styrene

styrene

556

C₈H₈

cubane

557

C₈H₈

cyclooctatetraene

cot

558

C₆H₅CH₂CH₃

Ethylbenzene

etbz

559

CH₃C₆H₄CH₃

meta-xylene

mxylene

560

CH₃C₆H₄CH₃

paraxylene

pxylene

561

C₈H₁₆

cyclooctane

cyclooct

562

C₈H₁₈

Octane

c8h18

563

C₆H₅CN

phenyl cyanide

phcn

564

C₄O₄^--

squarate dianion

c4o4--

565

C₄H₄N₂O₂

Uracil

uracil

566

C₆H₅CHO

benzaldehyde

benzal

567

C₆H₅OCH₃

Anisole

anisole

568

C₅H₉NO₂

Proline

proline

569

C₆H₁₂O₂

Methyl pivalate

c598981

570

C₆H₁₂O₂

Hexanoic acid

hexa

571

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

572

CF₃CCl₃

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

cf3ccl3

573

C₂F₆

hexafluoroethane

c2f6

574

IF₇

Iodine heptafluoride

if7

575

C₆H₄F₂

metadifluorobenzene

mdfb

576

C₆H₄F₂

orthodifluorobenzene

odfb

577

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

578

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

579

C₉H₈

Indene

indene

580

C₉H₁₂

n-propyl benzene

prbz

581

C₅H₄N₄

purine

582

C₈H₇N

Indole

indole

583

C₆H₅NO₂

Nitrobenzene

c6h5no2

584

C₆H₅COOH

benzoic acid

benzo

585

C₈H₁₈O

1-Octanol

octanol

586

C₁₀H₁₆

adamantane

587

Fe(CO)₅

Iron pentacarbonyl

ipc

588

Fe(C₅H₅)₂

ferrocene

fecp2

589

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

590

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

591

C₁₂H₈

Acenaphthylene

acenaph

592

C₁₂H₁₀

Heptalene

heptalene

593

C₆H₁₂O₆

Inositol

inositol

594

C₆F₆

hexafluorobenzene

c6f6

595

S₂F₁₀

disulphur decafluoride

s2f10

596

C₁₃H₁₀

Fluorene

fluorene

597

C₁₄H₁₀

Anthracene

anth

598

C₁₄H₁₀

Phenanthrene

phenanthrene

599

C₁₂H₁₀N₂

azobenzene

600

C₁₈H₁₂

Tetracene

tetracene

601

C₁₉H₁₆

Triphenylmethane

tpm

602

C₂₄H₁₂

Coronene

coronene

603

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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