CCCBDB List of Species with completed calculations

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List of which calculations are completed at QCISD(T) /6-31G*

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
53	CaH	Calcium monohydride	²Σ	C_∞v
54	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
55	TiH	Titanium monohydride	⁴Φ	C_∞v
56	ZnH	Zinc monohydride	²Σ	C_∞v
57	ZnH⁺	Zinc, protonated
58	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
59	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
60	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
61	BeH₂⁺	Beryllium dihydride cation
62	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
63	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
64	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
65	B	Boron atom	²P	K_h
66	B	Boron atom	⁴P	K_h
67	B^-	Boron atom anion	³P	K_h
68	B⁺	Boron atom cation	¹S	K_h
69	Al	Aluminum atom	²P	K_h
70	Al^-	Aluminum atom anion	³P	K_h
71	Al⁺	Aluminum atom cation	¹S	K_h
72	Sc	Scandium atom	²D	K_h
73	Sc⁺	Scandium cation	³D	K_h
74	Ga	Gallium atom	²P
75	Ga^-	Gallium atom anion	³P	O_h
76	Ga⁺	Gallium atom cation	¹S
77	BH	Boron monohydride	¹Σ	C_∞v
78	BH	Boron monohydride	³Π	C_∞v
79	BH^-	boron monohydride anion	²Π	C_∞v
80	BH^-	boron monohydride anion	⁴Σ	C_∞v
81	BH⁺	boron monohydride cation	²Σ	C_∞v
82	AlH	aluminum monohydride	¹Σ	C_∞v
83	AlH^-	aluminum monohydride anion	²Π	C_∞v
84	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
85	ScH	Scandium monohydride	¹Σ	C_∞v
86	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
87	GaH	Gallium monohydride	¹Σ	C_∞v
88	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
89	BH₂	boron dihydride	²A₁	C_2v
90	BH₂^-	boron dihydride anion	³B₁	C_2v
91	BH₂^-	boron dihydride anion	¹A₁	C_2v
92	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
93	AlH₂	aluminum dihydride	²A₁	C_2v
94	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
95	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
96	BH₃	boron trihydride	¹A₁^'	D_3h
97	BH₃^-	boron trihydride anion	²A₂^"	D_3h
98	BH₃⁺	boron trihydride cation	²E^'	D_3h
99	BH₃⁺	boron trihydride cation	²B₂	C_2v
100	BH₃⁺	boron trihydride cation		C_2v
101	AlH₃	aluminum trihydride	¹A₁^'	D_3h
102	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
103	AlH₃^-	aluminum trihydride anion		C_3v
104	AlH₃⁺	aluminum trihydride cation	²E	D_3h
105	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
106	ScH₃	Scandium trihydride	¹A₁^'	D_3h
107	ScH₃	Scandium trihydride	¹A₁	C_3v
108	GaH₃	Gallium trihydride	¹A₁^'	D_3h
109	BH₄	borohydride	²B₂	C_2v
110	BH₄^-	borohydride anion	¹A₁	T_d
111	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
112	C	Carbon atom	³P₀	K_h
113	C	Carbon atom	³P₁	K_h
114	C^-	Carbon atom anion	⁴S	K_h
115	C^-	Carbon atom anion	²D	K_h
116	C⁺	Carbon atom cation	²P	K_h
117	Si	Silicon atom	³P	K_h
118	Si	Silicon atom	¹S	K_h
119	Si^-	Silicon atom anion	⁴S	K_h
120	Si⁺	Silicon atom cation	²P	K_h
121	Ti	Titanium atom	³F	K_h
122	Ge	Germanium atom	³P	K_h
123	Ge^-	Germanium anion	⁴S	K_h
124	Ge⁺	Germanium cation	²P	K_h
125	CH	Methylidyne	²Π_1/2	C_∞v
126	CH	Methylidyne	⁴Σ^-	C_∞v
127	CH^-	methylidyne anion	³Σ	C_∞v
128	CH⁺	Methylidyne cation	¹Σ	C_∞v
129	SiH	Silylidyne	²Π	C_∞v
130	SiH^-	silicon monohydride anion	³Σ	C_∞v
131	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
132	GeH	germylidene	²Π	C_∞v
133	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
134	CH₂	Methylene	³B₁	C_2v
135	CH₂	Methylene	³Σ_G	D_∞h
136	CH₂	Methylene	¹A₁	C_2v
137	CH₂^-	methylene anion	²B₁	C_2v
138	CH₂⁺	methylene cation	²A₁	C_2v
139	CH₂⁺	methylene cation	²Π	D_∞h
140	SiH₂	silicon dihydride	¹A₁	C_2v
141	SiH₂	silicon dihydride	³B₁	C_2v
142	SiH₂^-	silicon dihydride anion	²B₁	C_2v
143	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
144	GeH₂	germylene	¹A₁	C_2v
145	GeH₂^-	germylene anion	²B₁	C_2v
146	CH₃	Methyl radical	²A₁	D_3h
147	CH₃^-	methyl anion	¹A₁	C_3v
148	CH₃⁺	methyl cation	¹A₁^'	D_3h
149	SiH₃	Silyl radical	²A₁	C_3v
150	SiH₃^-	Silyl anion	¹A₁	C_3v
151	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
152	GeH₃	Germyl radical	²A₁	C_3v
153	GeH₃⁺	germyl cation	¹A₁^'	D_3h
154	CD₄	methane-d4	¹A₁	T_d
155	CH₂D₂	methane-d2	¹A₁	C_2v
156	CH₃D	methane-d	¹A₁	C_3v
157	CH₄	Methane	¹A₁	T_d
158	CH₄^-	Methane anion	²A₁	T_d
159	CH₄^-	Methane anion	²A₁	C_3v
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N^-	Nitrogen atom anion	³S	K_h
170	N⁺	Nitrogen atom cation	³P	K_h
171	P	Phosphorus atom	⁴S	K_h
172	P^-	Phosphorus atom anion	³P	K_h
173	P⁺	Phosphorus atom cation	³P	K_h
174	V	Vanadium atom	⁴F	K_h
175	V⁺	Vanadium atom cation	⁵D	K_h
176	As	Arsenic atomic	⁴S	K_h
177	As^-	Arsenic anion	³P	K_h
178	As⁺	Arsenic cation	³P	K_h
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	AsH₄⁺	Arsonium
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 cation	⁵Σ	C_∞v
233	HSe	Selenium monohydride	²Π	C_∞v
234	HSe^-	selenium monohydride anion	¹Σ	C_∞v
235	HSe⁺	selenium monohydride cation	³Σ	C_∞v
236	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
237	D₂O	Deuterium oxide	¹A₁	C_2v
238	H₂O	Water	¹A₁	C_2v
239	H₂O^-	water anion	²A₁	C_2v
240	H₂O^-	water anion	²A^'	C_s
241	H₂O⁺	water cation	²B₁	C_2v
242	HDO	Water-d1	¹A₁	C_2v
243	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
244	H₂S	Hydrogen sulfide	¹A₁	C_2v
245	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
246	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
247	H₂Se	Hydrogen selenide	¹A₁	C_2v
248	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
249	H₃O⁺	hydronium cation	¹A₁	C_3v
250	H₃S⁺	Sulfonium cation	¹A₁	C_3v
251	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
252	F	Fluorine atom	²P	K_h
253	F^-	Fluorine atom anion	¹S	K_h
254	F⁺	Fluorine atom cation	³S	K_h
255	F⁺	Fluorine atom cation	¹D	K_h
256	Cl	Chlorine atom	²P	K_h
257	Cl^-	Chlorine atom anion	¹S	K_h
258	Cl⁺	Chlorine atom cation	³P	K_h
259	Cl⁺	Chlorine atom cation	¹D	K_h
260	Br	Bromine atom	²P	K_h
261	Br^-	Bromine atom anion	¹S	K_h
262	Br⁺	Bromine atom cation	³P	K_h
263	DF	Hydrofluoric acid-d	¹Σ	C_∞v
264	HF	Hydrogen fluoride	¹Σ	C_∞v
265	HF^-	hydrogen fluoride anion	²Σ	C_∞v
266	HF⁺	hydrogen fluoride cation	²Π	C_∞v
267	DCl	Hydrochloric acid-d	¹Σ	C_∞v
268	HCl	Hydrogen chloride	¹Σ	C_∞v
269	HCl^-	hydrogen chloride anion	²Σ	C_∞v
270	HCl⁺	hydrogen chloride cation	²Π	C_∞v
271	HBr	hydrogen bromide	¹Σ	C_∞v
272	HBr^-	hydrogen bromide anion	²Σ	C_∞v
273	HBr⁺	hydrogen bromide cation	²Π	C_∞v
274	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
275	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
276	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
277	Ne	Neon atom	¹S	K_h
278	Ne	Neon atom
279	Ne^-	Neon atom anion	²S	K_h
280	Ne⁺	Neon atom cation	²P	K_h
281	Ar	Argon atom	¹S	K_h
282	Ar^-	Argon atom anion	²S	K_h
283	Ar⁺	Argon atom cation	²P	K_h
284	Kr	Krypton atom	¹S	K_h
285	Kr⁺	Krypton cation	²P	K_h
286	HeLi⁺	Helium Lithium cation
287	NeH	neon hydrogen	²Σ	C_∞v
288	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
289	ArH⁺	Argon hydride cation	¹Σ	C_∞v
290	KrH⁺	Protonated Krypton	¹Σ	C_∞v
291	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
292	Li₂	Lithium diatomic	¹Σ_g	D_∞v
293	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
294	NaLi	lithium sodium	¹Σ	C_∞v
295	NaLi^-	lithium sodium anion	²Σ	C_∞v
296	NaLi⁺	lithium sodium cation	²Σ	C_∞v
297	LiK	Lithium Potassium	¹Σ	C_∞v
298	Na₂	Sodium diatomic	¹Σ_g	D_∞h
299	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
300	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
301	NaK	Sodium Potassium	¹Σ	C_∞v
302	NaK⁺	Sodium Potassium diatomic cation		1
303	K₂	Potassium diatomic	¹Σ_g	D_∞h
304	LiBe	Lithium Beryllium	²Σ	C_∞v
305	LiMg	Lithium magnesium	²Σ	C_∞v
306	NaBe	Sodium Beryllium	²Σ	C_∞v
307	NaMg	Sodium Magnesium	²Σ	C_∞v
308	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
309	Be₂	Beryllium diatomic	³Π_g	D_∞h
310	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
311	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
312	BeMg	Beryllium Magnesium	¹Σ	C_∞v
313	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
314	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
315	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
316	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
317	LiB	Lithium boride	³Π	C_∞v
318	LiAl	Lithium Aluminum
319	NaAl	Sodium aluminum	¹Σ	C_∞v
320	BeB	Beryllium monoboride	²Π	C_∞v
321	B₂	Boron diatomic	³Σ_g	D_∞h
322	B₂	Boron diatomic	¹Σ_g	D_∞h
323	B₂	Boron diatomic	⁵Σ_u	D_∞h
324	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
325	B₂⁺	Boron diatomic cation	²Π	D_∞h
326	BAl	Boron Aluminum	³Σ	C_∞v
327	Al₂	Aluminum diatomic	³Σ_g	D_∞h
328	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
329	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
330	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
331	BGa	Boron Gallium	³Σ	C_∞v
332	AlGa	Aluminum Gallium	³Σ	C_∞v
333	AlGa	Aluminum Gallium	¹Σ	C_∞v
334	Ga₂	Gallium diatomic	³P_iu
335	HBBH	Diborane(2)	³Σ_G	D_∞h
336	LiBH₄	Lithium borohydride	¹A₁	C_3v
337	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
338	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
339	B₂H₆	Diborane	¹A_g	D_2h
340	B₂H₆⁺	Diborane cation
341	Al₂H₆	dialane	¹A_G	D_2h
342	Ga₂H₆	digallane	¹A_G	D_2h
343	LiC	Lithium Carbide	⁴Σ	C_∞v
344	BeC	Beryllium Carbide	³Σ^-	C_∞v
345	BeC	Beryllium Carbide
346	CaC	Calcium monocarbide
347	BC	boron monocarbide	⁴Σ^-	C_∞v
348	BC	boron monocarbide	²Π	C_∞v
349	BC^-	boron monocarbide anion	³Π_u	C_∞v
350	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
351	BC⁺	boron monocarbide cation	¹Σ	C_∞v
352	AlC	Aluminum carbide	⁴Σ	C_∞v
353	BSi	Boron silicide	⁴Σ	C_∞v
354	BSi	Boron silicide	²Σ	C_∞v
355	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
356	C₂	Carbon diatomic	³Π_u	D_∞h
357	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
358	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
359	C₂⁺	carbon diatomic cation	²Π	D_∞h
360	SiC	silicon monocarbide	³Σ	C_∞v
361	SiC	silicon monocarbide	¹Σ	C_∞v
362	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
363	SiC⁺	silicon monocarbide cation	²Π	C_∞v
364	Si₂	Silicon diatomic	³Σ_g	D_∞h
365	Si₂	Silicon diatomic	¹Σ_g	D_∞h
366	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
367	Si₂⁺	silcon diatomic cation	²Π	D_∞h
368	GeC	Germanium monocarbide	¹Σ	C_∞v
369	GeC	Germanium monocarbide
370	SiGe	Silicon Germanium
371	Ge₂	Germanium diatomic	³Σ_g	D_∞h
372	C₂H	Ethynyl radical	²Σ	C_∞v
373	C₂H^-	Ethynyl anion	¹Σ	C_∞v
374	C₂H⁺	Ethynyl cation	³Π	C_∞v
375	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
376	ZnCH₂	Zinc methylene	³B₁	C_2v
377	ZnCH₂	Zinc methylene	¹A^'	C_s
378	C₂H₂	Acetylene	¹Σ_g	D_∞h
379	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
380	C₂H₂⁺	acetylene cation
381	CCH₂	vinylidene	¹A₁	C_2v
382	CCH₂	vinylidene	³B₂	C_2v
383	H₂CC^-	vinylidene anion
384	HCCH^-	acetylene anion
385	HCCH^-	acetylene anion
386	Si₂H₂	disilyne
387	Si₂H₂	disilyne
388	Si₂H₂	disilyne
389	Si₂H₂	disilyne
390	CH₃Li	methyl lithium	¹A₁	C_3v
391	CuCH₃	monomethyl copper	¹A₁	C_3v
392	ZnCH₃	Zinc monomethyl	²A₁	C_3v
393	CH₂BH	methyleneborane	¹A₁	C_2v
394	C₂H₃	vinyl	²A^'	C_s
395	C₂H₃^-	vinyl anion	¹A^'	C_s
396	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
397	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
398	C₂H₄	Ethylene	¹A_g	D_2h
399	C₂H₄^-	Ethylene anion	²B_2g	D_2h
400	C₂H₄^-	Ethylene anion	²A_g	C_2h
401	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
402	C₂H₄⁺	Ethylene cation	²B₃	D₂
403	CH₃CH	methylmethylene	³A^"	C_s
404	CH₂SiH₂	silaethylene	¹A₁	C_2v
405	Si₂H₄	Disilene
406	Si₂H₄	Disilene
407	Si₂H₄	Disilene
408	CH₃BH₂	methylborane	¹A^'	C_s
409	C₂H₅	Ethyl radical	²A^'	C_s
410	C₂H₅^-	Ethyl anion	¹A^'	C_s
411	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
412	C₂H₆	Ethane	¹A_1g	D_3d
413	C₂H₆	Ethane	¹A₁^'	D_3h
414	C₂H₆⁺	ethane cation	²B_g	C_2h
415	CH₃SiH₃	methyl silane	¹A₁	C₃
416	Si₂H₆	disilane	¹E_u	D_3d
417	GeH₃CH₃	methyl germane	¹A₁	C_3v
418	C₂H₇⁺	Ethane, protonated	¹A	C₂
419	LiN	Lithium Nitride	³Σ	C_∞v
420	LiN	Lithium Nitride	¹Σ	C_∞v
421	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
422	LiP	Lithium monophosphide
423	LiP	Lithium monophosphide
424	BeN	Beryllium mononitride	⁴Σ	C_∞v
425	BeN	Beryllium mononitride	²Π	C_∞v
426	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
427	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
428	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
429	MgN	Magnesium Nitride
430	MgN	Magnesium Nitride
431	BN^-	boron nitride anion	²Σ	C_∞v
432	AlN^-	aluminum mononitride anion	²Σ	C_∞v
433	AlN⁺	aluminum mononitride cation	²Π	C_∞v
434	BP	Boron monophosphide	³Π	C_∞v
435	BP	Boron monophosphide	¹Σ	C_∞v
436	AlP	Aluminum monophosphide	³Σ	C_∞v
437	AlP	Aluminum monophosphide	³Π	C_∞v
438	AlP	Aluminum monophosphide	¹Σ	C_∞v
439	GaN	Gallium mononitride	³Π	C_∞v
440	GaN	Gallium mononitride	¹Σ	C_∞v
441	GaP	Gallium monophosphide	³Σ	C_∞v
442	GaP	Gallium monophosphide	¹Σ	C_∞v
443	GaAs	Gallium arsenide	³Π
444	GaAs	Gallium arsenide	¹Σ
445	BN	boron nitride	³Π	C_∞v
446	BN	boron nitride	¹Σ	C_∞v
447	BN⁺	boron nitride cation	²Π	C_∞v
448	AlN	Aluminum nitride	³Π_i	C_∞v
449	AlN	Aluminum nitride	¹Σ	C_∞v
450	CN	Cyano radical	²Σ	C_∞v
451	CN^-	cyanide anion	¹Σ	C_∞v
452	CN⁺	Cyano cation	¹Σ	C_∞v
453	CP	Carbon monophosphide	²Σ	C_∞v
454	CP^-	carbon monophosphide anion	¹Σ	C_∞v
455	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
456	SiN	Silicon nitride	²Σ	C_∞v
457	SiN^-	silicon mononitride anion	¹Σ	C_∞v
458	SiN⁺	silicon mononitride cation	³Π	C_∞v
459	SiP	Silicon monophosphide	²Π	C_∞v
460	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
461	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
462	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
463	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
464	N₂	Nitrogen diatomic
465	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
466	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
467	PN	Phosphorus mononitride	¹Σ	C_∞v
468	PN^-	phosphorus nitride anion	²Π	C_∞v
469	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
470	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
471	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
472	AsN	Arsenic mononitride	¹Σ	C_∞v
473	AsP	Arsenic monophosphide	¹Σ	C_∞v
474	As₂	Arsenic diatomic	¹Σ_g	D_∞h
475	HNB	hydrogen nitrogen boron	²Σ	C_∞v
476	HCN	Hydrogen cyanide	¹Σ	C_∞v
477	HCN^-	Hydrogen cyanide anion	²A^'	C_s
478	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
479	HNC⁺	hydrogen isocyanide cation
480	HCP	Phosphaethyne	¹Σ	C_∞v
481	HCP⁺	Phosphaethyne cation
482	NNH	Dinitrogen monohydride	²A^'	C_s
483	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
484	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
485	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
486	LiNH₂	lithium amide
487	HBNH	Boranimine	¹Σ	C_∞v
488	CNH₂	Aminomethylidyne radical	²B₂	C_2v
489	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
490	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
491	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
492	HCNH	methyleneazane	²A^'	CS cis
493	HCNH	methyleneazane	²A^'	CS trans
494	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
495	H₂NN	Isodiazene
496	N₂H₂	(E)-diazene	¹A_g	C_2h
497	N₂H₂	(Z)-Diazene	¹A₁	C_2v
498	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
499	CH₂NH	Methanimine	¹A^'	C_s
500	CH₂NH⁺	Methanimine cation

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 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

BH₃⁺

boron trihydride cation

²B₂

C_2v

100

BH₃⁺

boron trihydride cation

C_2v

101

AlH₃

aluminum trihydride

¹A₁^'

D_3h

102

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

103

AlH₃^-

aluminum trihydride anion

C_3v

104

AlH₃⁺

aluminum trihydride cation

²E

D_3h

105

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

106

ScH₃

Scandium trihydride

¹A₁^'

D_3h

107

ScH₃

Scandium trihydride

¹A₁

C_3v

108

GaH₃

Gallium trihydride

¹A₁^'

D_3h

109

BH₄

borohydride

²B₂

C_2v

110

BH₄^-

borohydride anion

¹A₁

T_d

111

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

112

Carbon atom

³P₀

K_h

113

Carbon atom

³P₁

K_h

114

C^-

Carbon atom anion

⁴S

K_h

115

C^-

Carbon atom anion

²D

K_h

116

C⁺

Carbon atom cation

²P

K_h

117

Silicon atom

³P

K_h

118

Silicon atom

¹S

K_h

119

Si^-

Silicon atom anion

⁴S

K_h

120

Si⁺

Silicon atom cation

²P

K_h

121

Titanium atom

³F

K_h

122

Germanium atom

³P

K_h

123

Ge^-

Germanium anion

⁴S

K_h

124

Ge⁺

Germanium cation

²P

K_h

125

Methylidyne

²Π_1/2

C_∞v

126

Methylidyne

⁴Σ^-

C_∞v

127

CH^-

methylidyne anion

³Σ

C_∞v

128

CH⁺

Methylidyne cation

¹Σ

C_∞v

129

SiH

Silylidyne

²Π

C_∞v

130

SiH^-

silicon monohydride anion

³Σ

C_∞v

131

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

132

GeH

germylidene

²Π

C_∞v

133

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

134

CH₂

Methylene

³B₁

C_2v

135

CH₂

Methylene

³Σ_G

D_∞h

136

CH₂

Methylene

¹A₁

C_2v

137

CH₂^-

methylene anion

²B₁

C_2v

138

CH₂⁺

methylene cation

²A₁

C_2v

139

CH₂⁺

methylene cation

²Π

D_∞h

140

SiH₂

silicon dihydride

¹A₁

C_2v

141

SiH₂

silicon dihydride

³B₁

C_2v

142

SiH₂^-

silicon dihydride anion

²B₁

C_2v

143

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

144

GeH₂

germylene

¹A₁

C_2v

145

GeH₂^-

germylene anion

²B₁

C_2v

146

CH₃

Methyl radical

²A₁

D_3h

147

CH₃^-

methyl anion

¹A₁

C_3v

148

CH₃⁺

methyl cation

¹A₁^'

D_3h

149

SiH₃

Silyl radical

²A₁

C_3v

150

SiH₃^-

Silyl anion

¹A₁

C_3v

151

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

152

GeH₃

Germyl radical

²A₁

C_3v

153

GeH₃⁺

germyl cation

¹A₁^'

D_3h

154

CD₄

methane-d4

¹A₁

T_d

155

CH₂D₂

methane-d2

¹A₁

C_2v

156

CH₃D

methane-d

¹A₁

C_3v

157

CH₄

Methane

¹A₁

T_d

158

CH₄^-

Methane anion

²A₁

T_d

159

CH₄^-

Methane anion

²A₁

C_3v

160

CH₄⁺

Methane cation

²B₁

C_2v

161

CH₄⁺

Methane cation

²T₂

T_d

162

CH₄⁺

Methane cation

²B₂

D_2d

163

CHD₃

methane-d3

¹A₁

C_3v

164

SiH₂D₂

silane-d2

165

SiH₄

Silane

¹A₁

T_d

166

GeH₄

Germane

¹A₁

T_d

167

SiH₅⁺

Silane, protonated

168

Nitrogen atom

⁴S

K_h

169

N^-

Nitrogen atom anion

³S

K_h

170

N⁺

Nitrogen atom cation

³P

K_h

171

Phosphorus atom

⁴S

K_h

172

P^-

Phosphorus atom anion

³P

K_h

173

P⁺

Phosphorus atom cation

³P

K_h

174

Vanadium atom

⁴F

K_h

175

V⁺

Vanadium atom cation

⁵D

K_h

176

Arsenic atomic

⁴S

K_h

177

As^-

Arsenic anion

³P

K_h

178

As⁺

Arsenic cation

³P

K_h

179

Imidogen

³Σ^-

C_∞v

180

Imidogen

¹Σ⁺

C_∞v

181

NH^-

Imidogen anion

²Π

C_∞v

182

NH⁺

imidogen cation

²Π

C_∞v

183

phosphorus monohydride

³Σ^-

C_∞v

184

phosphorus monohydride

¹Δ

C_∞v

185

PH^-

phosphorus monohydride anion

²Π

C_∞v

186

PH⁺

phosphorus monohydride cation

²Π

C_∞v

187

AsH

Arsenic monohydride

³Σ

C_∞v

188

AsH

Arsenic monohydride

¹Σ

C_∞v

189

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

190

ND₂

Amidogen-d2

²B₁

C_2v

191

NH₂

Amino radical

²B₁

C_2v

192

NH₂^-

amino anion

¹A₁

C_2v

193

NH₂⁺

Amino cation

³B₁

C_2v

194

NH₂⁺

Amino cation

¹A₁

C_2v

195

PH₂

Phosphino radical

²B₁

C_2v

196

PH₂^-

Phosphino anion

¹A₁

C_2v

197

PH₂⁺

Phosphino cation

¹A₁

C_2v

198

AsH₂

Arsenic dihydride

²A₁

C_2v

199

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

200

ND₃

Ammonia-d3

¹A₁

C_3v

201

NH₃

Ammonia

¹A₁

C_3v

202

NH₃^-

Ammonia anion

²A₁

C_3v

203

NH₃⁺

ammonia cation

²A₂^"

D_3h

204

PH₃

Phosphine

¹A₁

C_3v

205

PH₃⁺

Phosphine cation

²A₁

C_3v

206

AsH₃

Arsine

¹A₁

C_3v

207

AsH₃⁺

Arsine cation

²A₁

C_3v

208

AsH₄⁺

Arsonium

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 cation

⁵Σ

C_∞v

233

HSe

Selenium monohydride

²Π

C_∞v

234

HSe^-

selenium monohydride anion

¹Σ

C_∞v

235

HSe⁺

selenium monohydride cation

³Σ

C_∞v

236

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

237

D₂O

Deuterium oxide

¹A₁

C_2v

238

H₂O

Water

¹A₁

C_2v

239

H₂O^-

water anion

²A₁

C_2v

240

H₂O^-

water anion

²A^'

C_s

241

H₂O⁺

water cation

²B₁

C_2v

242

HDO

Water-d1

¹A₁

C_2v

243

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

244

H₂S

Hydrogen sulfide

¹A₁

C_2v

245

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

246

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

247

H₂Se

Hydrogen selenide

¹A₁

C_2v

248

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

249

H₃O⁺

hydronium cation

¹A₁

C_3v

250

H₃S⁺

Sulfonium cation

¹A₁

C_3v

251

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

252

Fluorine atom

²P

K_h

253

F^-

Fluorine atom anion

¹S

K_h

254

F⁺

Fluorine atom cation

³S

K_h

255

F⁺

Fluorine atom cation

¹D

K_h

256

Chlorine atom

²P

K_h

257

Cl^-

Chlorine atom anion

¹S

K_h

258

Cl⁺

Chlorine atom cation

³P

K_h

259

Cl⁺

Chlorine atom cation

¹D

K_h

260

Bromine atom

²P

K_h

261

Br^-

Bromine atom anion

¹S

K_h

262

Br⁺

Bromine atom cation

³P

K_h

263

Hydrofluoric acid-d

¹Σ

C_∞v

264

Hydrogen fluoride

¹Σ

C_∞v

265

HF^-

hydrogen fluoride anion

²Σ

C_∞v

266

HF⁺

hydrogen fluoride cation

²Π

C_∞v

267

DCl

Hydrochloric acid-d

¹Σ

C_∞v

268

HCl

Hydrogen chloride

¹Σ

C_∞v

269

HCl^-

hydrogen chloride anion

²Σ

C_∞v

270

HCl⁺

hydrogen chloride cation

²Π

C_∞v

271

HBr

hydrogen bromide

¹Σ

C_∞v

272

HBr^-

hydrogen bromide anion

²Σ

C_∞v

273

HBr⁺

hydrogen bromide cation

²Π

C_∞v

274

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

275

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

276

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

277

Neon atom

¹S

K_h

278

Neon atom

279

Ne^-

Neon atom anion

²S

K_h

280

Ne⁺

Neon atom cation

²P

K_h

281

Argon atom

¹S

K_h

282

Ar^-

Argon atom anion

²S

K_h

283

Ar⁺

Argon atom cation

²P

K_h

284

Krypton atom

¹S

K_h

285

Kr⁺

Krypton cation

²P

K_h

286

HeLi⁺

Helium Lithium cation

287

NeH

neon hydrogen

²Σ

C_∞v

288

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

289

ArH⁺

Argon hydride cation

¹Σ

C_∞v

290

KrH⁺

Protonated Krypton

¹Σ

C_∞v

291

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

292

Li₂

Lithium diatomic

¹Σ_g

D_∞v

293

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

294

NaLi

lithium sodium

¹Σ

C_∞v

295

NaLi^-

lithium sodium anion

²Σ

C_∞v

296

NaLi⁺

lithium sodium cation

²Σ

C_∞v

297

LiK

Lithium Potassium

¹Σ

C_∞v

298

Na₂

Sodium diatomic

¹Σ_g

D_∞h

299

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

300

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

301

NaK

Sodium Potassium

¹Σ

C_∞v

302

NaK⁺

Sodium Potassium diatomic cation

303

K₂

Potassium diatomic

¹Σ_g

D_∞h

304

LiBe

Lithium Beryllium

²Σ

C_∞v

305

LiMg

Lithium magnesium

²Σ

C_∞v

306

NaBe

Sodium Beryllium

²Σ

C_∞v

307

NaMg

Sodium Magnesium

²Σ

C_∞v

308

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

309

Be₂

Beryllium diatomic

³Π_g

D_∞h

310

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

311

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

312

BeMg

Beryllium Magnesium

¹Σ

C_∞v

313

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

314

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

315

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

316

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

317

LiB

Lithium boride

³Π

C_∞v

318

LiAl

Lithium Aluminum

319

NaAl

Sodium aluminum

¹Σ

C_∞v

320

BeB

Beryllium monoboride

²Π

C_∞v

321

B₂

Boron diatomic

³Σ_g

D_∞h

322

B₂

Boron diatomic

¹Σ_g

D_∞h

323

B₂

Boron diatomic

⁵Σ_u

D_∞h

324

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

325

B₂⁺

Boron diatomic cation

²Π

D_∞h

326

BAl

Boron Aluminum

³Σ

C_∞v

327

Al₂

Aluminum diatomic

³Σ_g

D_∞h

328

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

329

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

330

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

331

BGa

Boron Gallium

³Σ

C_∞v

332

AlGa

Aluminum Gallium

³Σ

C_∞v

333

AlGa

Aluminum Gallium

¹Σ

C_∞v

334

Ga₂

Gallium diatomic

³P_iu

335

HBBH

Diborane(2)

³Σ_G

D_∞h

336

LiBH₄

Lithium borohydride

¹A₁

C_3v

337

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

338

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

339

B₂H₆

Diborane

¹A_g

D_2h

340

B₂H₆⁺

Diborane cation

341

Al₂H₆

dialane

¹A_G

D_2h

342

Ga₂H₆

digallane

¹A_G

D_2h

343

LiC

Lithium Carbide

⁴Σ

C_∞v

344

BeC

Beryllium Carbide

³Σ^-

C_∞v

345

BeC

Beryllium Carbide

346

CaC

Calcium monocarbide

347

boron monocarbide

⁴Σ^-

C_∞v

348

boron monocarbide

²Π

C_∞v

349

BC^-

boron monocarbide anion

³Π_u

C_∞v

350

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

351

BC⁺

boron monocarbide cation

¹Σ

C_∞v

352

AlC

Aluminum carbide

⁴Σ

C_∞v

353

BSi

Boron silicide

⁴Σ

C_∞v

354

BSi

Boron silicide

²Σ

C_∞v

355

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

356

C₂

Carbon diatomic

³Π_u

D_∞h

357

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

358

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

359

C₂⁺

carbon diatomic cation

²Π

D_∞h

360

SiC

silicon monocarbide

³Σ

C_∞v

361

SiC

silicon monocarbide

¹Σ

C_∞v

362

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

363

SiC⁺

silicon monocarbide cation

²Π

C_∞v

364

Si₂

Silicon diatomic

³Σ_g

D_∞h

365

Si₂

Silicon diatomic

¹Σ_g

D_∞h

366

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

367

Si₂⁺

silcon diatomic cation

²Π

D_∞h

368

GeC

Germanium monocarbide

¹Σ

C_∞v

369

GeC

Germanium monocarbide

370

SiGe

Silicon Germanium

371

Ge₂

Germanium diatomic

³Σ_g

D_∞h

372

C₂H

Ethynyl radical

²Σ

C_∞v

373

C₂H^-

Ethynyl anion

¹Σ

C_∞v

374

C₂H⁺

Ethynyl cation

³Π

C_∞v

375

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

376

ZnCH₂

Zinc methylene

³B₁

C_2v

377

ZnCH₂

Zinc methylene

¹A^'

C_s

378

C₂H₂

Acetylene

¹Σ_g

D_∞h

379

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

380

C₂H₂⁺

acetylene cation

381

CCH₂

vinylidene

¹A₁

C_2v

382

CCH₂

vinylidene

³B₂

C_2v

383

H₂CC^-

vinylidene anion

384

HCCH^-

acetylene anion

385

HCCH^-

acetylene anion

386

Si₂H₂

disilyne

387

Si₂H₂

disilyne

388

Si₂H₂

disilyne

389

Si₂H₂

disilyne

390

CH₃Li

methyl lithium

¹A₁

C_3v

391

CuCH₃

monomethyl copper

¹A₁

C_3v

392

ZnCH₃

Zinc monomethyl

²A₁

C_3v

393

CH₂BH

methyleneborane

¹A₁

C_2v

394

C₂H₃

vinyl

²A^'

C_s

395

C₂H₃^-

vinyl anion

¹A^'

C_s

396

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

397

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

398

C₂H₄

Ethylene

¹A_g

D_2h

399

C₂H₄^-

Ethylene anion

²B_2g

D_2h

400

C₂H₄^-

Ethylene anion

²A_g

C_2h

401

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

402

C₂H₄⁺

Ethylene cation

²B₃

D₂

403

CH₃CH

methylmethylene

³A^"

C_s

404

CH₂SiH₂

silaethylene

¹A₁

C_2v

405

Si₂H₄

Disilene

406

Si₂H₄

Disilene

407

Si₂H₄

Disilene

408

CH₃BH₂

methylborane

¹A^'

C_s

409

C₂H₅

Ethyl radical

²A^'

C_s

410

C₂H₅^-

Ethyl anion

¹A^'

C_s

411

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

412

C₂H₆

Ethane

¹A_1g

D_3d

413

C₂H₆

Ethane

¹A₁^'

D_3h

414

C₂H₆⁺

ethane cation

²B_g

C_2h

415

CH₃SiH₃

methyl silane

¹A₁

C₃

416

Si₂H₆

disilane

¹E_u

D_3d

417

GeH₃CH₃

methyl germane

¹A₁

C_3v

418

C₂H₇⁺

Ethane, protonated

¹A

C₂

419

LiN

Lithium Nitride

³Σ

C_∞v

420

LiN

Lithium Nitride

¹Σ

C_∞v

421

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

422

LiP

Lithium monophosphide

423

LiP

Lithium monophosphide

424

BeN

Beryllium mononitride

⁴Σ

C_∞v

425

BeN

Beryllium mononitride

²Π

C_∞v

426

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

427

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

428

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

429

MgN

Magnesium Nitride

430

MgN

Magnesium Nitride

431

BN^-

boron nitride anion

²Σ

C_∞v

432

AlN^-

aluminum mononitride anion

²Σ

C_∞v

433

AlN⁺

aluminum mononitride cation

²Π

C_∞v

434

Boron monophosphide

³Π

C_∞v

435

Boron monophosphide

¹Σ

C_∞v

436

AlP

Aluminum monophosphide

³Σ

C_∞v

437

AlP

Aluminum monophosphide

³Π

C_∞v

438

AlP

Aluminum monophosphide

¹Σ

C_∞v

439

GaN

Gallium mononitride

³Π

C_∞v

440

GaN

Gallium mononitride

¹Σ

C_∞v

441

GaP

Gallium monophosphide

³Σ

C_∞v

442

GaP

Gallium monophosphide

¹Σ

C_∞v

443

GaAs

Gallium arsenide

³Π

444

GaAs

Gallium arsenide

¹Σ

445

boron nitride

³Π

C_∞v

446

boron nitride

¹Σ

C_∞v

447

BN⁺

boron nitride cation

²Π

C_∞v

448

AlN

Aluminum nitride

³Π_i

C_∞v

449

AlN

Aluminum nitride

¹Σ

C_∞v

450

Cyano radical

²Σ

C_∞v

451

CN^-

cyanide anion

¹Σ

C_∞v

452

CN⁺

Cyano cation

¹Σ

C_∞v

453

Carbon monophosphide

²Σ

C_∞v

454

CP^-

carbon monophosphide anion

¹Σ

C_∞v

455

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

456

SiN

Silicon nitride

²Σ

C_∞v

457

SiN^-

silicon mononitride anion

¹Σ

C_∞v

458

SiN⁺

silicon mononitride cation

³Π

C_∞v

459

SiP

Silicon monophosphide

²Π

C_∞v

460

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

461

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

462

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

463

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

464

N₂

Nitrogen diatomic

465

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

466

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

467

Phosphorus mononitride

¹Σ

C_∞v

468

PN^-

phosphorus nitride anion

²Π

C_∞v

469

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

470

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

471

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

472

AsN

Arsenic mononitride

¹Σ

C_∞v

473

AsP

Arsenic monophosphide

¹Σ

C_∞v

474

As₂

Arsenic diatomic

¹Σ_g

D_∞h

475

HNB

hydrogen nitrogen boron

²Σ

C_∞v

476

HCN

Hydrogen cyanide

¹Σ

C_∞v

477

HCN^-

Hydrogen cyanide anion

²A^'

C_s

478

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

479

HNC⁺

hydrogen isocyanide cation

480

HCP

Phosphaethyne

¹Σ

C_∞v

481

HCP⁺

Phosphaethyne cation

482

NNH

Dinitrogen monohydride

²A^'

C_s

483

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

484

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

485

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

486

LiNH₂

lithium amide

487

HBNH

Boranimine

¹Σ

C_∞v

488

CNH₂

Aminomethylidyne radical

²B₂

C_2v

489

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

490

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

491

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

492

HCNH

methyleneazane

²A^'

CS cis

493

HCNH

methyleneazane

²A^'

CS trans

494

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

495

H₂NN

Isodiazene

496

N₂H₂

(E)-diazene

¹A_g

C_2h

497

N₂H₂

(Z)-Diazene

¹A₁

C_2v

498

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

499

CH₂NH

Methanimine

¹A^'

C_s

500

CH₂NH⁺

Methanimine cation

501

CHNH₂

aminomethylene

502

CHNH₂⁺

Aminocarbene cation

503

CH₂PH

Phosphaethene

¹A^'

C_s

504

BH₂NH₂

Boranamine

505

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

506

N₂H₄

Hydrazine

¹A

C₂

507

N₂H₄⁺

hydrazine cation

²A_G

C_2h

508

P₂H₄

Diphosphine

¹A

C₂

509

CH₃NH₂

methyl amine

¹A^'

C_s

510

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

511

CH₃PH₂

Methyl phosphine

¹A^'

C_s

512

SiH₃NH₂

Silane, amino

513

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

514

BH₃PH₃

borane phosphine

515

BH₃NH₃

borane ammonia

¹A₁

C_3v

516

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

517

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

518

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

519

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

520

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

521

N₂H₇⁺

ammonia ammonium dimer

522

LiO

lithium oxide

²Σ

C_∞v

523

LiO^-

lithium oxide anion

³Σ

C_∞v

524

LiO⁺

lithium oxide cation

³Σ

C_∞v

525

LiO⁺

lithium oxide cation

¹Σ

C_∞v

526

LiS

Lithium monosulfide

²Π

C_∞v

527

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

528

NaO

sodium monoxide

²Σ

C_∞v

529

NaO⁺

sodium oxide cation

³Σ

C_∞v

530

Potassium monoxide

²Σ

C_∞v

531

KO⁺

Potassium monoxide cation

³Σ

C_∞v

532

NaS

Sodium sulfide

²Π

C_∞v

533

CuO

Copper Monoxide

²Π

C_∞v

534

LiSe

Lithium monoselenide

535

BeO

beryllium oxide

¹Σ

C_∞v

536

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

537

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

538

BeS

beryllium sulfide

¹Σ

C_∞v

539

MgO

magnesium oxide

¹Σ⁺

C_∞v

540

MgO^-

magnesium oxide anion

²Σ

C_∞v

541

MgO⁺

magnesium oxide cation

²Π

C_∞v

542

CaO

Calcium monoxide

¹Σ

C_∞v

543

MgS

magnesium sulfide

¹Σ

C_∞v

544

MgS^-

magnesium sulfide anion

²Σ

C_∞v

545

MgS⁺

magnesium sulfide cation

²Π

C_∞v

546

CaS

Calcium sulfide

¹Σ

C_∞v

547

ZnO

zinc monoxide

¹Σ

C_∞v

548

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

549

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

550

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

551

boron monoxide

²Σ

C_∞v

552

BO^-

boron monoxide anion

¹Σ

C_∞v

553

AlO

Aluminum monoxide

²Σ

C_∞v

554

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

555

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

556

boron sulfide

²Σ

C_∞v

557

BS^-

boron monosulfide anion

¹Σ

C_∞v

558

BS⁺

boron monosulfide cation

¹Σ

C_∞v

559

AlS

Aluminum sulfide

²Σ

C_∞v

560

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

561

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

562

ScO

Scandium monoxide

²Σ

C_∞v

563

GaO

Gallium monoxide

²Σ

C_∞v

564

GaS

Gallium monosulfide

565

BO⁺

boron monoxide cation

¹Σ

C_∞v

566

Carbon monoxide

¹Σ

C_∞v

567

Carbon monoxide

³Π

C_∞v

568

CO^-

carbon monoxide anion

²Π

C_∞v

569

CO⁺

carbon monoxide cation

²Σ

C_∞v

570

carbon monosulfide

¹Σ

C_∞v

571

CS^-

carbon monosulfide anion

²Π

C_∞v

572

CS⁺

carbon monosulfide cation

²Σ

C_∞v

573

SiO

Silicon monoxide

¹Σ

C_∞v

574

SiO^-

silicon monoxide anion

²Π

C_∞v

575

SiO⁺

silicon monoxide cation

²Σ

C_∞v

576

SiS

silicon monosulfide

¹Σ

C_∞v

577

SiS^-

silicon monosulfide anion

²Π

C_∞v

578

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

579

TiO

Titanium monoxide

³Δ

C_∞v

580

CSe

Carbon monoselenide

¹Σ

C_∞v

581

CSe^-

Carbon monoselenide anion

²Π

C_∞v

582

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

583

GeO

Germanium monoxide

¹Σ

C_∞v

584

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

585

GeS

Germanium monosulfide

¹Σ

C_∞v

586

SiSe

Silicon Monoselenide

587

SiSe⁺

Silicon Monoselenide cation

588

GeSe

Germanium monoselenide

589

Nitric oxide

²Π

C_∞v

590

NO^-

nitric oxide anion

³Σ

C_∞v

591

NO^-

nitric oxide anion

¹Δ

C_∞v

592

NO⁺

nitric oxide cation

¹Σ

C_∞v

593

Mononitrogen monosulfide

²Π

C_∞v

594

NS^-

nitrogen sulfide anion

³Σ

C_∞v

595

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

596

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

597

Phosphorus monoxide

²Π

C_∞v

598

PO^-

phosphorus monoxide anion

³Σ

C_∞v

599

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

600

phosphorus sulfide

²Σ

C_∞v

601

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

602

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

603

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

604

Vanadium monoxide

⁴Σ^-

605

AsO

Arsenic monoxide

²Π

C_∞v

606

NSe

Nitrogen monoselenide

²Π

C_∞v

607

AsS

Arsenic monosulfide

²Π

C_∞v

608

PSe

Phosphorus monoselenide

²Π

C_∞v

609

AsSe

Arsenic monoselenide

²Π

C_∞v

610

O₂

Oxygen diatomic

³Σ_g

D_∞h

611

O₂

Oxygen diatomic

¹Δ_g

D_∞h

612

O₂^-

oxygen diatomic anion

²Π

D_∞h

613

O₂^--

dioxygen dianion

614

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

615

Sulfur monoxide

³Σ

C_∞v

616

Sulfur monoxide

¹Σ

C_∞v

617

SO^-

sulfur monoxide anion

²Π

C_∞v

618

SO⁺

sulfur monoxide cation

²Π

C_∞v

619

S₂

Sulfur diatomic

³Σ_g

D_∞h

620

S₂

Sulfur diatomic

¹Σ

D_∞h

621

S₂^-

sulfur diatomic anion

²Π

D_∞h

622

S₂⁺

sulfur diatomic cation

²Π

D_∞h

623

SeO

Selenium monoxide

³Σ

C_∞v

624

SeO

Selenium monoxide

¹?

C_∞v

625

SeO^-

selenium monoxide anion

²Π

C_∞v

626

SeO⁺

selenium monoxide cation

²Π

C_∞v

627

SeS

Selenium monosulfide

³Σ

C_∞v

628

SeS^-

selenium monosulfide anion

²Π

C_∞v

629

SeS⁺

selenium monosulfide cation

²Π

C_∞v

630

Se₂

Selenium diatomic

³Σ_g

D_∞h

631

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

632

Se₂^-

selenium diatomic anion

²Π

D_∞h

633

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

634

LiOH

lithium hydroxide

¹Σ

C_∞v

635

NaOH

sodium hydroxide

¹Σ

C_∞v

636

KOH

Potassium hydroxide

¹Σ

C_∞v

637

BeOH

beryllium monohydroxide

²A^'

C_s

638

BeOH

beryllium monohydroxide

²Σ

C_∞v

639

MgOH

magnesium hydroxide

²A^'

C_s

640

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

641

HBO

Boron hydride oxide

¹Σ

C_∞v

642

HBS

hydrogen boron sulfide

¹Σ

C_∞v

643

COH

Hydroxymethylidyne

644

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

645

HCO

Formyl radical

²A^'

C_s

646

HCO^-

formyl anion

¹A^'

C_s

647

HCO⁺

Formyl cation

¹Σ

C_∞v

648

HCS

Thioformyl radical

²A^'

C_s

649

HCS^-

Thioformyl anion

¹A^'

C_s

650

HCS⁺

Thioformyl cation

¹Σ

C_∞v

651

HNO

Nitrosyl hydride

¹A^'

C_s

652

HNO^-

Nitrosyl hydride anion

²A^"

C_s

653

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

654

NOH

Hydroxyimidogen

³A^"

C_s

655

NOH⁺

O-protonated nitric oxide

²A^'

C_s

656

HNS

Sulfur imide

¹A^'

C_s

657

HNS^-

Sulfur imide anion

²A

C_s

658

HO₂

Hydroperoxy radical

²A^"

C_s

659

HO₂^-

Hydroperoxy anion

¹A^'

C_s

660

HO₂⁺

Hydroperoxy cation

³A^"

C_s

661

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

662

HSO⁺

Sulfur Monoxide, S-protonated

663

SOH

Sulfur Hydroxide

664

SOH⁺

Sulfur Monoxide, protonated

665

HS₂

Thiosulfeno radical

²A^"

C_s

666

H₂CO

Formaldehyde

¹A₁

C_2v

667

H₂CO^-

formaldehyde anion

²A^'

C_s

668

H₂CO^-

formaldehyde anion

669

H₂CO⁺

formaldehyde cation

²B₂

C_2v

670

HOCH

hydroxycarbene

¹A^'

CS trans

671

HOCH

hydroxycarbene

¹A^'

CS cis

672

H₂CS

Thioformaldehyde

¹A₁

C_2v

673

H₂CS^-

thioformaldehyde anion

674

H₂CS^-

thioformaldehyde anion

675

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

676

H₂CSe

Selenoformaldehyde

677

H₂NO

nitroxide

²B₁

C_2v

678

H₂NO

nitroxide

²A^'

C_s

679

H₂O₂

Hydrogen peroxide

¹A

C₂

680

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

681

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

682

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

683

H₂OO

water oxide

684

HOSH

hydrogen thioperoxide

685

H₂S₂

Disulfane

¹A

C₂

686

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

687

H₂Se₂

hydrogen diselenide

688

CH₂OH

Hydroxymethyl radical

²A

C₁

689

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

690

CH₃O

Methoxy radical

²A^'

C₁

691

CH₃O^-

methoxy anion

¹A₁

C_3v

692

CH₃O⁺

Methoxy cation

³A₁

C_3v

693

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

694

NH₂OH

hydroxylamine

¹A^'

C_s

695

NH₂OH⁺

Hydroxylamine cation

696

NH₃O

Ammonia Oxide

¹A₁

C_3v

697

H₂POH

Phosphinous acid

¹A₁^'

CS trans

698

H₂POH

Phosphinous acid

¹A₁^'

CS cis

699

H₃PO

Phosphine oxide

¹A₁

C_3v

700

NH₂SH

Thiohydroxylamine

701

NH₂SH

Thiohydroxylamine

702

NH₃S

sulfidoazane

703

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

704

CH₃OH

Methyl alcohol

¹A^'

C_s

705

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

706

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

707

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

708

CH₃OH⁺

Methyl alcohol cation

²A

C₁

709

CH₃SH

Methanethiol

¹A^'

C_s

710

CH₃SH⁺

Methanethiol cation

²A^"

C_s

711

SiH₃OH

silanol

712

CH₃SeH

Methane selenol

¹A^'

C_s

713

NH₂OH₂⁺

protonated hydroxylamine

714

NH₃OH⁺

N-protonated hydroxylamine

715

H₂OH₂O

water dimer

¹A^'

C_s

716

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

717

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

718

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

719

LiF

lithium fluoride

¹Σ

C_∞v

720

LiCl

lithium chloride

¹Σ

C_∞v

721

LiCl^-

lithium chloride anion

²Σ

C_∞v

722

LiCl⁺

lithium chloride cation

²Π

C_∞v

723

NaF

sodium fluoride

¹Σ

C_∞v

724

NaF^-

sodium fluoride anion

²Σ

C_∞v

725

NaF⁺

sodium fluoride cation

²Σ

C_∞v

726

Potassium Fluoride

¹Σ

C_∞v

727

NaCl

Sodium Chloride

¹Σ

C_∞v

728

NaCl^-

sodium chloride anion

²Σ

C_∞v

729

NaCl⁺

sodium chloride cation

²Π

C_∞v

730

KCl

Potassium Chloride

¹Σ

C_∞v

731

CuF

Copper monofluoride

¹Σ

C_∞v

732

LiBr

Lithium Bromide

¹Σ

C_∞v

733

LiBr^-

lithium bromide anion

²Σ

C_∞v

734

LiBr⁺

lithium bromide cation

²Π

C_∞v

735

CuCl

Copper monochloride

¹Σ

C_∞v

736

NaBr

Sodium Bromide

¹Σ

C_∞v

737

NaBr^-

sodium bromide anion

²Σ

C_∞v

738

NaBr⁺

sodium bromide cation

²Π

C_∞v

739

KBr

Potassium Bromide

¹Σ

C_∞v

740

LiF^-

lithium fluoride anion

²Σ

C_∞v

741

LiF⁺

lithium fluoride cation

²Π

C_∞v

742

BeF

Beryllium monofluoride

²Σ

C_∞v

743

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

744

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

745

BeCl

beryllium monochloride

²Σ

C_∞v

746

MgF

Magnesium monofluoride

²Σ

C_∞v

747

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

748

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

749

CaF

Calcium monofluoride

²Σ

C_∞v

750

MgCl

magnesium monochloride

²Σ

C_∞v

751

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

752

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

753

CaCl

calcium monochloride

²Σ

C_∞v

754

TiCl

Titanium Monochloride

⁴Σ

C_∞v

755

ZnF

Zinc monofluoride

²Σ

C_∞v

756

ZnCl

Zinc monochloride

²Σ

C_∞v

757

CaBr

Calcium monobromide

758

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

759

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

760

Boron monofluoride

¹Σ

C_∞v

761

BF^-

Boron monofluoride anion

²Π

C_∞v

762

BF⁺

Boron monofluoride cation

²Σ

C_∞v

763

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

764

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

765

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

766

BCl

boron monochloride

¹Σ

C_∞v

767

BCl^-

boron monochloride anion

²Π

C_∞v

768

BCl⁺

boron monochloride cation

²Σ

C_∞v

769

AlCl

Aluminum monochloride

¹Σ

C_∞v

770

AlCl^-

aluminum monochloride anion

²Π

C_∞v

771

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

772

ScF

Scandium monofluoride

¹Σ

C_∞v

773

BBr

Boron monobromide

¹Σ

C_∞v

774

GaF

Gallium monofluoride

¹Σ

C_∞v

775

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

776

AlBr

Aluminum monobromide

777

GaCl

Gallium monochloride

¹Σ_G

C_∞v

778

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

779

GaBr

Gallium monobromide

780

Fluoromethylidyne

²Π

C_∞v

781

CF^-

carbon monofluoride anion

³Σ

C_∞v

782

CF^-

carbon monofluoride anion

¹Σ

C_∞v

783

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

784

CCl^-

carbon monochloride anion

³Σ

C_∞v

785

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

786

SiF

silicon monofluoride

²Π

C_∞v

787

SiF^-

silicon monofluoride anion

³Σ

C_∞v

788

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

789

SiCl

Clorosilylidyne

²Π

C_∞v

790

SiCl^-

silicon monochloride anion

³Σ

C_∞v

791

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

792

CBr

Carbon monobromide

²Π

C_∞v

793

GeF

Germanium monofluoride

²Π

C_∞v

794

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

795

GeCl

Germanium monochloride

²Π

C_∞v

796

GeCl⁺

Germanium monochloride cation

797

SiBr

Silicon monobromide

²Π

C_∞v

798

SiBr⁺

Silicon monobromide cation

799

nitrogen fluoride

³Σ

C_∞v

800

nitrogen fluoride

¹Σ

C_∞v

801

NF^-

nitrogen monofluorine anion

²Π

C_∞v

802

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

803

NCl

nitrogen monochloride

³Σ

C_∞v

804

NCl

nitrogen monochloride

¹Σ

C_∞v

805

NCl^-

nitrogen monochloride anion

²Π

C_∞v

806

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

807

phosphorus monofluoride

³Σ

C_∞v

808

phosphorus monofluoride

¹Δ

C_∞v

809

PF^-

phosphorus monofluoride anion

²Π

C_∞v

810

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

811

PCl

phosphorus chloride

³Σ

C_∞v

812

PCl

phosphorus chloride

¹Σ

C_∞v

813

PCl^-

phosphorus monochloride anion

²Π

C_∞v

814

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

815

AsF

Arsenic monofluoride

³Σ

C_∞v

816

AsF

Arsenic monofluoride

¹Δ

C_∞v

817

NBr

nitrogen monobromide

³Σ^-

C_∞v

818

AsCl

Arsenic monochloride

³Σ

C_∞v

819

PBr

Phosphorus monobromide

820

Oxygen monofluoride

²Π

C_∞v

821

FO^-

flourine oxide anion

¹Σ

C_∞v

822

FO⁺

fluorine monoxide cation

³Σ

C_∞v

823

ClO

Monochlorine monoxide

²Π

C_∞v

824

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

825

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

826

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

827

Monosulfur monofluoride

²Π

C_∞v

828

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

829

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

830

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

831

SCl

sulfur monochloride

²Π

C_∞v

832

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

833

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

834

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

835

BrO

Bromine monoxide

²Π

C_∞v

836

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

837

BrO⁺

Bromine monoxide cation

838

SeF

Selenium monofluoride

²Π

C_∞v

839

SBr

Sulfur monobromide radical

840

SBr⁺

Sulfur monobromide cation

841

SeCl

Selenium monochloride

²Π

C_∞v

842

SeBr

Selenium monobromide

843

BrCl

Bromine monochloride

¹Σ

C_∞v

844

F₂

Fluorine diatomic

¹Σ_g

D_∞h

845

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

846

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

847

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

848

ClF^-

clorine monofluoride anion

²Σ

C_∞v

849

ClF⁺

clorine monofluoride cation

²Π

C_∞v

850

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

851

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

852

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

853

BrF

Bromine monofluoride

¹Σ

C_∞v

854

BrF^-

bromine fluoride anion

²Σ

C_∞v

855

BrF⁺

bromine fluoride cation

²Π

C_∞v

856

BrCl^-

bromine chloride anion

²Σ

C_∞v

857

BrCl⁺

bromine chloride cation

²Π

C_∞v

858

Br₂

Bromine diatomic

¹Σ_g

D_∞h

859

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

860

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

861

HCF

Fluoromethylene

¹A^'

C_s

862

HCF

Fluoromethylene

³A^"

C_s

863

HCCl

Chloromethylene

¹A^'

C_s

864

HCCl

Chloromethylene

³A^"

C_s

865

HSiF

fluorosilylene

866

HSiCl

Chlorosilylene

867

HSiBr

monobromosilylene

868

CHBr

bromomethylene

¹A^'

C_s

869

CHBr

bromomethylene

³A^"

C_s

870

HOF

Hypofluorous acid

¹A^'

C_s

871

DOCl

Hypochlorous acid-d

¹A^'

C_s

872

HOCl

hypochlorous acid

¹A^'

C_s

873

HOCl⁺

hypochlorous acid cation

874

HOBr

Hypobromous acid

¹A^'

C_s

875

HOBr⁺

Hypobromous acid cation

²A^"

C_s

876

F₂H⁺

Fluorine, protonated

¹A^'

C_s

877

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

878

ClFH⁺

Chlorine fluoride, F-protonated

879

FClH⁺

Chlorine fluoride, Cl-protonated

880

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

881

CH₂Br

bromomethyl radical

²A^'

C_s

882

CH₂Br

bromomethyl radical

883

CH₂F

fluoromethyl radical

²A

C_s

884

CH₂F⁺

fluoromethyl cation

885

CH₂Cl⁺

chloromethyl cation

886

CH₂Cl

chloromethyl radical

²A^'

C_s

887

CH₂Cl

chloromethyl radical

²B₁

C_2v

888

NH₂F

monofluoroamine

¹A^'

C_s

889

NH₂Cl

chloramine

¹A^'

C_s

890

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

891

CH₃F⁺

methyl fluoride cation

892

CD₃F

methylfluoride-d3

¹A₁

C_3v

893

CH₃F

Methyl fluoride

¹A₁

C_3v

894

CD₃Cl

methyl chloride d3

¹A₁

C_3v

895

CH₃Cl

Methyl chloride

¹A₁

C_3v

896

CH₃Cl⁺

Methyl chloride cation

897

SiH₃F

monofluorosilane

¹A₁

C_3v

898

SiH₃Cl

chlorosilane

¹A₁

C₁

899

CH₃Br

methyl bromide

¹A₁

C_3v

900

GeH₃F

monofluorogermane

901

GeH₃Cl

monochlorogermane

902

SiH₃Br

bromosilane

¹A₁

C_3v

903

NH₃Cl⁺

protonated monochloroammonia

904

CH₃ClH⁺

methyl chloride, protonated

905

NH₄Cl

Ammonium chloride

906

LiNe⁺

Lithium Neon cation

907

Ne₂

Neon diatomic

¹Σ_g

D_∞h

908

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

909

Ar₂

Argon diatomic

¹S_g

D_∞h

910

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

911

Li₃

Lithium trimer

²B₂

C_2v

912

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

913

C₃

carbon trimer

¹Σ_g

D_∞h

914

C₃

carbon trimer

¹A₁

C_2v

915

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

916

SiC₂

Silicon dicarbide

917

C₃H₃

cyclopropenyl radical

²A^'

C_s

918

C₃H₃^-

Propargyl anion

¹A^'

C_s

919

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

920

C₃H₄

cyclopropene

¹A₁

C_2v

921

CH₂CCH₂

allene

¹A₁

D_2d

922

CH₃CCH

propyne

¹A^'

C_3v

923

C₃H₅

Allyl radical

²A₂

C_2v

924

C₃H₅⁺

Allyl cation

¹A₁

C_2v

925

CH₃CHCH

1-propenyl radical

²A^'

C_s

926

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

927

C₃H₆

Cyclopropane

¹A₁^'

D_3h

928

CH₂CHCH₃

Propene

¹A^'

C_s

929

C₃H₇

n-Propyl radical

²A^"

C₁

930

C₃H₇⁺

cyclopropane, protonated

931

CH₃CHCH₃

Isopropyl radical

²A

C₂

932

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

933

C₃H₈

Propane

¹A₁

C_2v

934

Si₃H₈

trisilane

935

LiCN

lithium cyanide

¹Σ

C*V LiCN

936

LiCN

lithium cyanide

¹A^'

C_s

937

LiCN

lithium cyanide

¹Σ

C*V LiNC

938

NaCN

Sodium Cyanide

¹Σ

C_∞v

939

NaCN

Sodium Cyanide

¹A

C_s

940

NaCN

Sodium Cyanide

¹Σ

C_∞v

941

KCN

Potassium cyanide

¹Σ

C_∞v

942

KCN

Potassium cyanide

¹Σ

C_∞v

943

KCN

Potassium cyanide

¹A^'

C_s

944

ZnCN

Zinc monocyanide

²Σ

C_∞v

945

ZnNC

Zinc isocyanide

²Σ

C_∞v

946

AlCN

Aluminum monocyanide

947

AlNC

Aluminum isocyanide

948

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

949

CNN

Diazocarbene

950

NCN

Cyanoimidogen

³Σ_g

D_∞h

951

NCN

Cyanoimidogen

¹Σ_g

D_∞h

952

N₃

azide radical

²Π_g

D_∞h

953

N₃^-

azide anion

¹Σ_G

D_∞h

954

N₃⁺

azide cation

³Σ_g

D_∞h

955

N₃⁺

azide cation

³Σ

C_∞v

956

HCCN

cyanomethylene

³A^"

C_s

957

HCCN

cyanomethylene

³Σ

C_∞v

958

HCCN

cyanomethylene

959

HN₃

hydrogen azide

¹A^'

C_s

960

HN₃⁺

Hydrazoic acid cation

961

HNCNH

diiminomethane

¹A

C₂

962

CH₂N₂

diazirine

¹A₁

C_2v

963

CH₂NN

diazomethane

¹A₁

C_2v

964

NH₂CN

cyanamide

¹A^'

C_s

965

NH₂CN

cyanamide

¹A₁

C_2v

966

HNNNH⁺

1,2-Triazadienium

967

NH₂NN⁺

hydrazoic acid, protonated

968

CH₃CN

Acetonitrile

¹A₁

C_3v

969

CH₃CN^-

acetonitrile anion

²E

C_3v

970

CH₃CN^-

acetonitrile anion

²A^'

C_s

971

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

972

CH₃NC

methyl isocyanide

¹A₁

C_3v

973

CHNCH₂

2H-Azirine

974

CHNHCH

1H-Azirine

975

H₂CCNH

Ethenimine

976

H₂CNCH

methyleneaminomethylene

977

HCCNH₂

Ethynamine

978

HCNCH₂⁺

2H-Azirine cation

979

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

980

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

981

NH₂CNH⁺

cyanamide, cn protonated

982

NH₃CN⁺

cyanamide, amine protonated

983

CH₂CHNH

vinylazine

²A^"

CS cis

984

CH₂CHNH

vinylazine

²A^"

CS trans

985

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

986

NHCHNH₂

aminomethanimine

¹A

C₁

987

C₂H₅N

Aziridine

¹A^'

C₁

988

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

989

CH₃CHNH

ethanimine

¹A^'

CS NH down

990

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

991

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

992

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

993

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

994

CH₃CH₂NH₂

Ethylamine

995

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

996

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

997

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

998

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

999

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1000

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1001

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1002

Li₂S

dilithium sulfide

¹A₁

C_2v

1003

Na₂S

Sodium sulfide

1004

Na₂S

Sodium sulfide

1005

LiO₂

Lithium dioxide

1006

NaO₂

Sodium superoxide

1007

CCO

Dicarbon monoxide

³Σ

C_∞v

1008

CCO

Dicarbon monoxide

¹Π

C_∞v

1009

CNO^-

fulminate

¹Σ

C_∞v

1010

NCO

isocyanato radical

²Π

C_∞v

1011

NCO^-

cyanate

¹Σ

C_∞v

1012

SCN

thiocyanato radical

²Π

C_∞v

1013

SCN^-

thiocyanide anion

¹Σ

C_∞v

1014

BO₂

Boron dioxide

²A^'

D_∞h

1015

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1016

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1017

N₂O

Nitrous oxide

¹Σ

C_∞v

1018

N₂O^-

Nitrous oxide anion

²A^'

C_s

1019

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1020

NNS

Nitrogen sulfide

¹Σ

C_∞v

1021

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1022

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1023

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1024

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1025

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1026

OCS

Carbonyl sulfide

¹Σ

C_∞v

1027

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1028

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1029

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1030

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1031

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1032

TiO₂

Titanium dioxide

¹A₁

C_2v

1033

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1034

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1035

OCSe

Carbonyl selenide

¹Σ

C_∞v

1036

SCSe

Carbon sulfide selenide

1037

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1038

CSe₂

Carbon diselenide

¹A₁

D_∞h

1039

NO₂

Nitrogen dioxide

²A₁

C_2v

1040

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1041

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1042

NSO

sulfinyl amidogen

1043

PO₂

Phosphorus dioxide

²A₁

C_2v

1044

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1045

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1046

SNO

Nitrogen oxide sulfide

1047

AsO₂

Aresenic dioxide

²A₁

C_2v

1048

O₃

Ozone

¹A₁

C_s

1049

O₃^-

Ozone anion

²B₁

C_2v

1050

O₃⁺

Ozone cation

²A₁

C_2v

1051

SO₂

Sulfur dioxide

¹A₁

C_2v

1052

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1053

SSO

Disulfur monoxide

¹A^'

C_s

1054

S₃

Sulfur trimer

¹A₁

C_2v

1055

S₃

Sulfur trimer

1056

S₃^-

Sulfur trimer anion

²B₁

C_2v

1057

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1058

SeO₂

Selenium dioxide

¹A₁

C_2v

1059

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1060

HCCO

ketenyl radical

²Π

C_∞v

1061

HCCO

ketenyl radical

²A^"

C_s

1062

HCNO

fulminic acid

¹Σ

C_∞v

1063

HCNO

fulminic acid

¹A^'

C_s

1064

HNCO

Isocyanic acid

¹A^'

C_s

1065

HNCS

Isothiocyanic acid

1066

HNCS

Isothiocyanic acid

1067

HSCN

thiocyanic acid

¹A^'

C_s

1068

HCO₂^-

formate anion

¹A₁

C_2v

1069

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1070

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1071

HCOO

formate neutral radical

²A^'

C_s

1072

HOCO

Hydrocarboxyl radical

¹A^'

cis

1073

HOCO

Hydrocarboxyl radical

¹A^'

trans

1074

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1075

HNO₂

Nitrous acid

¹A^'

C_s

1076

HNO₂⁺

nitrous acid cation

²A^'

C_s

1077

O₃H⁺

protonated ozone

¹A^'

C_s

1078

O₃H⁺

protonated ozone

1079

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1080

C₂H₂O

Oxirene

¹A₁

C_2v

1081

CH₂CO

Ketene

¹A₁

C_2v

1082

CH₂CO⁺

Ketene cation

²B₁

C_2v

1083

HCCOH

ethynol

¹A^'

C_s

1084

CH₂CS

Thioketene

1085

Be(OH)₂

Beryllium hydroxide

1086

Be(OH)₂

Beryllium hydroxide

1087

Be(OH)₂

Beryllium hydroxide

1088

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1089

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1090

NH₂NO

Nitrosamide

¹A

C₁

1091

CH₂O₂

Dioxirane

¹A₁

C_2v

1092

H₂COO

Dioxymethyl radical

²A^'

C_s

1093

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1094

HCOOH

Formic acid

¹A^'

C_s

1095

HCOOH

Formic acid

1096

H₂O₃

Hydrogen trioxide

¹A

C₂

1097

HSSSH

trisulfane

¹A

C₂

1098

HSSSH

trisulfane

¹A^'

C_s

1099

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1100

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1101

BH₃CO

Borane carbonyl

¹A₁

C_3v

1102

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1103

CH₂CHO

Vinyloxy radical

²A^"

C_s

1104

CH₂COH⁺

ketene, protonated

1105

CH₃CO

Acetyl radical

²A^'

C_s

1106

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1107

CH₂NOH

formaldoxime

¹A^'

C_s

1108

CH₃NO

nitrosomethane

¹A^'

C_s

1109

CHONH₂

formamide

¹A^'

Planar

1110

CHONH₂

formamide

¹A

Non-Planar

1111

CNOH₃

1,2-oxaziridine

¹A

C₁

1112

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1113

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1114

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1115

CHSNH₂

thioformamide

1116

NHCHSH

Methanimidothioic acid

1117

CH₂OOH

CH2OOH radical

²A

C₁

1118

CH₃OO

methylperoxy radical

²A^"

C_s

1119

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1120

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1121

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1122

C₂H₄O⁺

ethylene oxide cation

1123

CH₂CHOH

ethenol

¹A^'

C_s

1124

CH₃CHO

Acetaldehyde

¹A^'

C_s

1125

CH₃CHO⁺

acetaldehyde cation

1126

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1127

C₂H₄S

Thiirane

¹A₁

C_2v

1128

CH₂CHSH

Ethenethiol

1129

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1130

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1131

NH₂CHOH⁺

Formamide, O-protonated

1132

CH₂(OH)₂

methanediol

¹A

C₂

1133

CH₃SSH

Hydrogen methyl disulfide

1134

HSCH₂SH

Methanedithiol

1135

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1136

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1137

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1138

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1139

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1140

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1141

CH₃OCH₂

methoxymethyl radical

²A

C₁

1142

NH₂CH₂OH

aminomethanol

1143

CH₃CH₂OH

Ethanol

¹A^'

C_s

1144

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1145

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1146

CH₃CH₂SH

ethanethiol

¹A

C₁

1147

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1148

CH₃SCH₃⁺

dimethyl sulfide cation

1149

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1150

CuF₂

Copper difluoride

²Π_g

D_∞h

1151

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1152

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1153

FCN

Cyanogen fluoride

¹Σ

C_∞v

1154

ClCN

chlorocyanogen

¹Σ

C_∞v

1155

BrCN

Cyanogen bromide

¹Σ

C_∞v

1156

FBO

Boron monofluoride monoxide

1157

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1158

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1159

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1160

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1161

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1162

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1163

BeBr₂

Beryllium bromide

1164

CaBr₂

Calcium dibromide

1165

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1166

FCO

Carbonyl fluoride

²A^'

C_s

1167

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1168

ClCO

carbonyl monochloride

²A^'

C_s

1169

BF₂

Boron difluoride radical

²A₁

C_2v

1170

FNO

Nitrosyl fluoride

¹A^'

C_s

1171

ClNO

Nitrosyl chloride

¹A^'

C_s

1172

FNS

Thionitrosyl fluoride

¹A^'

C_s

1173

FSN

Thiazyl fluoride

¹A^'

C_s

1174

OPCl

Phosphorus oxychloride

1175

BrNO

Nitrosyl bromide

¹A^'

C_s

1176

CF₂

Difluoromethylene

¹A₁

D_∞h

1177

CF₂

Difluoromethylene

³B₁

C_2v

1178

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1179

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1180

CFCl

chlorofluoromethylene

¹A^'

C_s

1181

SiF₂

Silicon difluoride

¹A₁

C_2v

1182

SiF₂

Silicon difluoride

³B₁

C_2v

1183

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1184

CCl₂

dichloromethylene

¹A₁

C_2v

1185

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1186

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1187

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1188

GeF₂

Germanium difluoride

¹A₁

C_2v

1189

GeCl₂

Germanium dichloride

¹A₁

C_2v

1190

CBr₂

dibromomethylene

¹A₁

C_2v

1191

CBr₂

dibromomethylene

³B₁

C_2v

1192

FOO

Dioxygen monofluoride radical

²A^"

C_s

1193

FOO⁺

Fluorine dioxide cation

1194

ClOO

chloroperoxy radical

²A^"

C_s

1195

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1196

OClO

Chlorine dioxide

²B₁

D_∞h

1197

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1198

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1199

ClSO

Sulfur chloride oxide

²A^"

C_s

1200

ClS₂

Sulfur chloride

²A^"

C_s

1201

BrOO

Bromine dioxide

1202

OBrO

Bromine dioxide radical

²B₁

C_2v

1203

NF₂

Difluoroamino radical

²B₁

C_2v

1204

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1205

PF₂

Phosphorus difluoride

1206

PF₂⁺

Phosphorus difluoride cation

1207

FClO

chlorosyl fluoride

¹A^'

C_s

1208

F₂O

Difluorine monoxide

¹A₁

C_2v

1209

ClOF

Chlorine hypofluorite

¹A^'

C_s

1210

SF₂

sulfur difluoride

¹A₁

C_2v

1211

SF₂^-

sulfur difluoride anion

²A^'

C_s

1212

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1213

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1214

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1215

SCl₂

Sulfur dichloride

¹A₁

C_2v

1216

SeF₂

Selenium difluoride

1217

BrOCl

Bromine hypochlorite

¹A^'

C_s

1218

SeCl₂

Selenium Dichloride

1219

SBr₂

Sulfur dibromide

1220

SeBr₂

Selenium dibromide

1221

BrOBr

Bromine oxide

¹A₁

C_2v

1222

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1223

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1224

Br₃^-

tribromide anion

1225

SFCl

Sulfur chloride fluoride

1226

HCCF

Fluoroacetylene

¹Σ

C_∞v

1227

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1228

HCCCl

Chloroacetylene

¹Σ

C_∞v

1229

HCCBr

bromoacetylene

¹Σ

C_∞v

1230

HFCO

formyl fluoride

¹A^'

C_s

1231

HFCO⁺

formyl fluoride cation

²A^'

C_s

1232

COHCl

Formyl chloride

¹A^'

C_s

1233

COHBr

Formyl bromide

¹A^'

C_s

1234

BHF₂

Difluoroborane

¹A₁

C_2v

1235

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1236

CHCl₂

dichloromethyl radical

²B₁

C_2v

1237

CHCl₂

dichloromethyl radical

²A^'

C_s

1238

CHF₂

difluoromethyl radical

²A

C_s

1239

CHF₂⁺

difluoromethyl cation

1240

CHFCl

Chlorofluoromethyl radical

1241

CHFCl⁺

Chlorofluoromethyl cation

1242

CHCl₂⁺

dichloromethyl cation

1243

CHBr₂

dibromomethyl radical

1244

HOClO

Chlorous acid

¹A

C₁

1245

NHF₂

difluoramine

1246

NHCl₂

dichloroamine

1247

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1248

CH₂FCl

fluorochloromethane

¹A^'

C_s

1249

SiH₂F₂

difluorosilane

1250

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1251

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1252

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1253

CH₂Br₂

dibromomethane

¹A₁

C_2v

1254

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1255

CH₃MgBr

Methyl Magnesium Bromide

1256

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1257

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1258

C₂H₃Br

vinyl bromide

¹A^'

C_s

1259

CH₂FOH

fluoromethanol

1260

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1261

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1262

CHClCH₃

1-chloroethyl radical

²A

C₁

1263

C₂H₅F

fluoroethane

¹A^'

C_s

1264

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1265

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1266

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1267

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1268

C₄

Carbon tetramer

³Σ_g

D_∞h

1269

C₄

Carbon tetramer

1270

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1271

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1272

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1273

C₄H₄

cyclobutadiene

¹A_g

D_2h

1274

C₄H₄

Tetrahedrane

1275

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1276

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1277

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1278

C₄H₈

methylcyclopropane

¹A^'

C_s

1279

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1280

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1281

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1282

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1283

Li₃N

trilithium nitride

¹A^'

D_3h

1284

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1285

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1286

As₄

Arsenic tetramer

¹A₁

T_d

1287

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1288

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1289

H₂CNCN

cyanamide, methylene

1290

HNCCNH

Ethenediimine

1291

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1292

CH₃N₃

methyl azide

¹A^'

C_s

1293

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1294

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1295

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1296

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1297

CH₅N₃

Guanidine

¹A

C₁

1298

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1299

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1300

H₂NCHCHNH₂

diaminoethylene

1301

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1302

CH₆N₃⁺

guanidinium

¹A₁

D₃

1303

CH₇N₃

triaminomethane

1304

C₄H₈

cyclobutane

¹A₁

D_2d

1305

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1306

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1307

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1308

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1309

N(SiH₃)₃

trisilylamine

1310

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1311

(CH₃)₃NH⁺

protonated trimethyl amine

1312

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1313

Na₂O₂

disodium dioxide

1314

K₂O₂

dipotassium dioxide

1315

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1316

ONNO

NO dimer

¹A_g

trans C2H

1317

ONNO

NO dimer

¹A₁

cis C2V

1318

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1319

CO₃^--

carbonate

¹A₁^'

D_3h

1320

CS₃^--

Carbonotrithioate

1321

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1322

NO₃^-

nitrate anion

¹A₁^'

D_3h

1323

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1324

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1325

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1326

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1327

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1328

SO₃^--

Sulfate dianion

1329

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1330

SeO₃

selenium trioxide

¹A₁^'

D_3h

1331

S₄

Sulfur tetramer

1332

S₄

Sulfur tetramer

1333

S₄

Sulfur tetramer

1334

HCO₃^-

bicarbonate anion

1335

HNO₃

Nitric acid

¹A^'

C_s

1336

NH₂NO₂

nitramide

¹A^'

C_s

1337

C₃H₂O

Propadienal

1338

C₃H₂O

Propadienal

1339

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1340

H₂CO₃

Carbonic acid

¹A₁

C_2v

1341

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1342

H₂SO₃

Sulfurous acid

¹A^'

C_s

1343

C₂H₃NO

Nitrosoethylene

1344

CH₃NCO

methylisocyante

1345

HOCH₂CN

cyanomethanol

1346

CH₃COO^-

acetate anion

¹A^'

eclipsed

1347

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1348

NH₂COOH

Carbamic acid

¹A^'

C_s

1349

NH₂COOH

Carbamic acid

¹A

C₁

1350

H₃AlO₃

Aluminum hydroxide

1351

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1352

CH₂CHCHO

Acrolein

¹A^'

C_s

1353

CH₂CHCHO

Acrolein

1354

NH₂CONH₂

Urea

¹A

C₂

1355

NH₂CONH₂

Urea

¹A^'

C_s

1356

NH₂CONH₂

Urea

¹A₁

C_2v

1357

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1358

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1359

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1360

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1361

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1362

CH₂C(OH)NH₂

1-amino vinyl alchohol

1363

CH₃C(OH)=NH

Ethaninidic acid

1364

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1365

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1366

CH₃CSNH₂

Ethanethioamide

1367

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1368

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1369

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1370

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1371

C₃H₅OH

Cyclopropanol

¹A

C₁

1372

C₃H₆O

2-Propen-1-ol

¹A

C₁

1373

C₃H₆O

Acetone enol

¹A^'

C_s

1374

C₃H₆O

Oxetane

¹A₁

C_2v

1375

C₃H₆O

Oxetane

¹A^'

C_s

1376

CH₃CH₂CHO

Propanal

¹A^'

C_s

1377

CH₃COCH₃^-

acetone anion

²A^'

C_s

1378

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1379

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1380

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1381

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1382

C₃H₇OH

1-Propanol

¹A^'

C_s

1383

C₃H₇OH

1-Propanol

1384

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1385

Li₂F₂

Lithium fluoride dimer

1386

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1387

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1388

FNO₂

Nitryl fluoride

¹A₁

C_2v

1389

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1390

ClONO

chlorine nitrite

¹A^'

CS cis

1391

BrONO

Bromine nitrite

¹A^'

CS trans

1392

CF₂O

Carbonic difluoride

¹A₁

C_2v

1393

CF₂O⁺

Carbonic difluoride cation

1394

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1395

Cl₂CS

Thiophosgene

¹A₁

C_2v

1396

COBr₂

Carbonic dibromide

¹A₁

C_2v

1397

BF₃

Borane, trifluoro-

¹A^'

D_3h

1398

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1399

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1400

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1401

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1402

BF₃⁺

boron trifluoride cation

1403

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1404

BClF₂

Chlorodifluoroborane

1405

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1406

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1407

BCl₃⁺

Boron Trichloride cation

1408

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1409

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1410

BBr₃

Boron tribromide

¹A₁^'

D_3h

1411

ClO₃^-

chlorate anion

¹A₁

C_3v

1412

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1413

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1414

CF₂Cl

difluorochloromethyl radical

1415

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1416

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1417

CFCl₂

dichlorofluoromethyl radical

1418

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1419

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1420

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1421

CBr₃

tribromomethyl radical

1422

FOOF

Perfluoroperoxide

¹A

C₂

1423

ClO₂F

Chloryl fluoride

¹A^'

C_s

1424

F₂SO

Thionyl Fluoride

¹A^'

C_s

1425

ClOOCl

Dichlorine dioxide

¹A

C₂

1426

FSSF

Difluorodisulfane

¹A

C₂

1427

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1428

SOCl₂

thionyl chloride

¹A^'

C_s

1429

SSCl₂

Thiothionyl chloride

1430

SeOCl₂

selenium oxychloride

¹A^'

C_s

1431

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1432

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1433

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1434

NCl₃

nitrogen trichloride

¹A₁

C_3v

1435

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1436

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1437

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1438

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1439

ClSSCl

Disulfur dichloride

¹A

C₂

1440

SF₃

Sulfur trifluoride

²A^'

C_s

1441

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1442

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1443

BrF₃

Bromine trifluoride

¹A₁

C_2v

1444

HClO₃

Chloric Acid

¹A^'

C_s

1445

HClO₃

Chloric Acid

¹A

C₁

1446

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1447

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1448

SiHF₃

trifluorosilane

1449

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1450

CDCl₃

trichloromethane-d

¹A₁

C_3v

1451

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1452

CHFClBr

fluorochlorobromomethane

¹A

C₁

1453

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1454

CHBr₂F

dibromofluoromethane

1455

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1456

CHBr₃

bromoform

¹A₁

C_3v

1457

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1458

AsF₃H⁺

Arsenic trifluoride, protonated

1459

C₂H₂F₂

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

¹A_g

C_2h

1460

C₂H₂F₂

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

¹A₁

C_2v

1461

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1462

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1463

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1464

CHBrCHBr

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

1465

CHBrCHBr

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

1466

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1467

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1468

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1469

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1470

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1471

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1472

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1473

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1474

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1475

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1476

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1477

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1478

CH₂CHCH₂F

Allyl Fluoride

1479

CH₂CHCH₂F

Allyl Fluoride

1480

CH₃CHCHF

trans-1-Fluoro-1-propene

1481

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1482

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1483

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1484

CH₂FCH₂OH

2-fluoroethanol

1485

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1486

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1487

CH₂FCH₂CH₃

1-Fluoropropane

1488

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1489

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1490

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1491

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1492

B₅H₉

pentaborane9

1493

C₅H₄

pentatetraene

1494

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1495

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1496

C₅H₆

Propellane

¹A₁

D_3h

1497

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1498

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1499

C₅H₈

1,4-Pentadiene

¹A

C₂

1500

C₅H₈

1-pentyne

¹A^'

C_s

1501

C₅H₈

Bicyclo[1.1.1]pentane

1502

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1503

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1504

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1505

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1506

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1507

C₃H₂N₂

Malononitrile

¹A₁

C_s

1508

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1509

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1510

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1511

C₄H₄N

pyrrolide radical

²A₂

C_2v

1512

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1513

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1514

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1515

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1516

C₄H₅N

Pyrrole

¹A₁

C_2v

1517

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1518

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1519

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1520

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1521

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1522

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1523

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1524

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1525

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1526

B₂O₃

diboron trioxide

1527

B₂O₃

diboron trioxide

1528

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1529

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1530

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1531

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1532

PO₄^---

phosphate

¹A₁

T_d

1533

SO₄^--

sulfate

¹A₁

T_d

1534

HOONO₂

peroxy nitric acid

¹A

C₁

1535

HSO₄^-

bisulfate anion

¹A^'

C_s

1536

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1537

CHOOCHO

diformyl ether

1538

H₂SO₄

Sulfuric acid

¹A

C₁

1539

H₂SeO₄

Selenic acid

¹A

C₂

1540

C₃H₃NO

Isoxazole

¹A^'

C_s

1541

C₃H₃NO

Oxazole

¹A^'

C_s

1542

C₃H₃NS

Thiazole

1543

H₃PO₄

Phosphoric Acid

¹A

C₃

1544

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1545

C₄H₄Se

selenophene

1546

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1547

C₃H₄O₂

propanedial

¹A

C₁

1548

C₃H₄O₂

propenalol

¹A^'

C_s

1549

HOCHCCHOH

allenediol

¹A

C₂

1550

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1551

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1552

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1553

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1554

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1555

C₄H₆O

cis-2-butenal

¹A

C_s

1556

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1557

CH₂CHSCHCH₂

Divinyl sulfide

1558

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1559

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1560

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1561

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1562

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1563

C₄H₈O

Cyclobutanol

¹A^'

C₁

1564

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1565

C₄H₁₀O

1-Butanol

¹A^'

C_s

1566

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1567

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1568

C₄H₉SH

1-Butanethiol

1569

ClONO₂

Chlorine nitrate

¹A^'

C_s

1570

BrONO₂

Bromine nitrate

¹A^'

C_s

1571

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1572

ClO₄^-

perchlorate anion

¹A₁

T_d

1573

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1574

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1575

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1576

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1577

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1578

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1579

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1580

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1581

CBrCl₂F

bromodichlorofluoromethane

1582

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1583

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1584

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1585

CBr₂ClF

dibromochlorofluoromethane

1586

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1587

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1588

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1589

CBr₄

Carbon tetrabromide

¹A₁

T_d

1590

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1591

GeBr₄

Germanium tetrabromide

1592

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1593

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1594

SeF₄

Selenium tetrafluoride

1595

SCl₄

Sulfur tetrachloride

1596

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1597

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1598

HClO₄

perchloric acid

¹A

C_s

1599

CF₃OH

trifluoromethanol

¹A^'

C_s

1600

CH₂ClCCCl

1,3-dichloropropyne

1601

CHCl₂CCH

3,3-dichloropropyne

1602

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1603

CHCl₂CHO

dichloroacetaldehyde

1604

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1605

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1606

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1607

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1608

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1609

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1610

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1611

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1612

CH₂FCH₂CH₂F

1,3-difluoropropane

1613

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1614

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1615

C₂H₂N₂O

Furazan

1616

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1617

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1618

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1619

C₆H₄

Benzyne

¹A₁

C_2v

1620

C₆H₅^-

phenyl anion

¹A₁

C_2v

1621

C₆H₆

Prismane

1622

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1623

C₆H₆

Benzvalene

¹A₁

C_2v

1624

C₆H₆

Dewar Benzene

1625

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1626

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1627

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1628

C₆H₈

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

¹A^'

C_2h

1629

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1630

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1631

C₆H₁₂

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

¹A^'

C_s

1632

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1633

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1634

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1635

C₆H₁₂

hex-1-ene

¹A^'

C_s

1636

N₃P₃

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

1637

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1638

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1639

B₃N₃H₆

borazine

¹A₁^'

D_3h

1640

C₆H₆

Fulvene

¹A₁

C_2v

1641

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1642

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1643

C₂O₄^--

oxalate anion

¹A₁

D_2d

1644

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1645

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1646

C₃H₂O₃

vinylene carbonate

1647

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1648

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1649

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1650

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1651

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1652

C₅H₆O

2H-Pyran

1653

C₅H₆O

2-methylfuran

¹A^'

C_s

1654

C₅H₆O

3-Methylfuran

¹A^'

C_s

1655

C₅H₆O

Pentadienal

1656

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1657

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1658

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1659

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1660

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1661

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1662

C₅H₈O

Cyclopentanone

¹A

C₂

1663

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1664

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1665

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1666

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1667

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1668

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1669

C₅H₁₂O

3-Pentanol

¹A

C₁

1670

C₄F₂

difluorobutadiyne

1671

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1672

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1673

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1674

C₂ClF₃

Ethene, chlorotrifluoro-

1675

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1676

CFClCClF

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

¹A_G

C_2h

1677

CFClCFCl

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

¹A₁

C_2v

1678

C₂Br₄

tetrabromoethene

1679

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1680

SiF₅^-

silicon pentafluoride anion

1681

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1682

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1683

SF₅

Sulfur pentafluoride

²A₁

C_4v

1684

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1685

BrF₅

bromine pentafluoride

¹A₁

C_4v

1686

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1687

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1688

CHFClCHClF

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

¹A_G

C_i

1689

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1690

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1691

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1692

CHFClCHFCl

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

¹A

C₂

1693

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1694

CHCl₂CHCl₂

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

1695

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1696

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1697

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1698

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1699

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1700

C₄H₈O₂

Butanoic acid

¹A

C₁

1701

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1702

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1703

C₇H₈

Norbornadiene

¹A₁

C_2v

1704

C₇H₁₄

cycloheptane

¹A

C₂

1705

CH(CN)₃

tricyanomethane

1706

HN=C=C(CN)₂

Dicyanoketenimine

1707

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1708

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1709

C₅H₈O₂

Acetylacetone

¹A

C₂

1710

C₇H₁₀

Norbornene

1711

F₂CCCF₂

tetrafluoroallene

1712

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1713

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1714

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1715

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1716

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1717

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1718

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1719

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1720

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1721

C₈H₆

Calicene

¹A₁

C_2v

1722

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1723

C₈H₆

Pentalene

¹A_g

C_2h

1724

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1725

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1726

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1727

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1728

S₄N₄

Tetrasulfur tetranitride

1729

S₈

Octasulfur

¹A₁

D_4d

1730

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1731

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1732

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1733

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1734

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1735

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1736

CF₂ClCF₂Cl

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

¹A_g

C_2h

1737

CF₂ClCFCl₂

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

¹A

C₁

1738

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1739

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1740

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1741

C₆H₄Cl₂

1,4-dichlorobenzene

1742

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1743

C₉H₈

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

¹A₁

D_2d

1744

C₉H₂₀

Nonane

¹A₁

C_2v

1745

C(CN)₄

tetracyanomethane

¹A₁

T_d

1746

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1747

CH₃COC₆H₅

acetophenone

¹A

C₁

1748

C₃Cl₃N₃

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

¹A₁^'

D_3h

1749

C₃F₆

hexafluoropropene

1750

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1751

C₈H₁₈O

1-Octanol

1752

C₁₀H₈

Azulene

¹A₁

C_2v

1753

C₁₀H₈

naphthalene

¹A_g

D_2h

1754

C₁₀H₁₀

bullvalene

1755

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1756

C₁₀H₂₂

Decane

¹A_G

C_2h

1757

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1758

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1759

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1760

C₁₂H₈

biphenylene

¹A_g

D_2h

1761

S₂F₁₀

disulphur decafluoride

1762

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	MgH^-	magnesium monohydride anion	mgh-
7	Ti^-	Titanium atom anion	ti-
8	Ti⁺	Titanium atom cation	ti+
9	Sn	Tin atom	sn
10	Sn⁺	Tin cation	sn+
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	SbH₃	Stibine	sbh3
15	Cr	Chromium atom	cr
16	Te	Tellurium atom	te
17	Te⁺	Tellurium atom cation	te+
18	CrH	Chromium hydride	crh
19	TeH	Telluryl radical	teh
20	H₂Te	Hydrogen Telluride	h2te
21	Mn	Manganese atom	mn
22	I	Iodine atom	iodine
23	I^-	Iodine atom anion	iodine-
24	I⁺	Iodine atom cation	iodine+
25	HI	Hydrogen iodide	hi
26	HI⁺	Hydrogen iodide cation	hi+
27	H₂I⁺	Iodonium	h2i+
28	Fe	Iron atom	fe
29	Xe	Xenon atom	xe
30	XeH⁺	Xenon, protonated	xeh+
31	Co	Cobalt atom	cobalt
32	Ni	Nickel atom	ni
33	Cu₂	Copper diatomic	cu2
34	BC⁺	boron monocarbide cation	bc+
35	CP⁺	carbon monophosphide cation	cp+
36	TiN	Titanium mononitride	tin
37	PN⁺	phosphorus nitride cation	pn+
38	SbN	Antimony nitride	sbn
39	HNC	hydrogen isocyanide	hnc
40	LiO^-	lithium oxide anion	lio-
41	NaO^-	sodium oxide anion	nao-
42	TeO	Tellurium monoxide	teo
43	Te₂	Tellurium diatomic	te2
44	CH₃S	thiomethoxy	ch3s
45	H₂ONH₃	Water Ammonia Dimer	h2onh3
46	LiI	Lithium Iodide	lii
47	NaI	Sodium Iodide	nai
48	KI	Potassium Iodide	ki
49	ZnF^-	Zinc monofluoride anion	znf-
50	ZnF⁺	Zinc monofluoride cation	znf+
51	AlI	Aluminum monoiodide	ali
52	CCl	carbon monochloride	ccl
53	SbF	Antimony monofluoride	sbf
54	SbCl	Antimony monochloride	sbcl
55	IO	Iodine monoxide	io
56	IF	Iodine monofluoride	if
57	ICl	Iodine monochloride	icl
58	IBr	Iodine monobromide	ibr
59	I₂	Iodine diatomic	i2
60	I₂⁺	Iodine diatomic cation	i2+
61	HOI	Hypoiodous acid	hoi
62	FHF	Hydrogen difluoride	fhf
63	CH₃I	methyl iodide	ch3i
64	SiH₃I	Silyl Iodide	sih3i
65	C₃H₃	Propargyl radical	propargyl
66	SiH₂(CH₃)₂	dimethylsilane	dms
67	CuCN	Copper cyanide	cucn
68	HCNN	diazomethyl radical	hcnn
69	CH₂CHNH₂	aminoethene	aminoethene
70	NH₂BHNH₂	diaminoborane	nh2bhnh2
71	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
72	SCTe	Carbon sulfide Telluride	scte
73	SO₂⁺	Sulfur dioxide cation	so2+
74	TeO₂	Tellurium Dioxide	teo2
75	CS₂H⁺	Carbon disulfide, protonated	cs2h+
76	HOCN	cyanic acid	hocn
77	HNNO	nitrosoazane	hnno
78	CH₃CO^-	Acetyl anion	ch3co-
79	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
80	CH₃OOH	Methyl peroxide	ch3ooh
81	H₂OH₂CO	water formaldehyde dimer	h2oh2co
82	CH₃OHH₂O	methanol water dimer	ch3ohh2o
83	H₂OCH₃OH	water methanol dimer	h2och3oh
84	ICN	Cyanogen iodide	icn
85	INO	Nitrosyl iodide	ino
86	I₃^-	triiodide	i3-
87	CH₂FI	fluoroiodomethane	ch2fi
88	CH₂ClI	chloroiodomethane	ch2cli
89	CH₂BrI	bromoiodomethane	ch2bri
90	CH₂I₂	Diiodomethane	ch2i2
91	CH₂CHF⁺	fluoroethene cation	ch2chf+
92	C₂H₃I	Vinyl iodide	c2h3i
93	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
94	C₂H₅I	Ethyl iodide	c2h5i
95	XeF₂	Xenon difluoride	xef2
96	C₂H₃CCH	1-Buten-3-yne	c2h3cch
97	H₂CCCCH₂	Butatriene	h2cccch2
98	C₄H₆	Cyclobutene	c822355
99	C₄H₆	Methylenecyclopropane	c6142730
100	CH₂CCHCH₃	1,2-Butadiene	butad12
101	CH₃CCCH₃	2-Butyne	c503173
102	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
103	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
104	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
105	B(CH₃)₃	trimethylborane	bme3
106	C(CH₃)₃	Tert-butyl radical	tbutyl
107	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
108	CH₃CH(CH₃)CH₃	Isobutane	isobutane
109	SiH(CH₃)₃	trimethylsilane	trimsi
110	P₄	Phosphorus tetramer	p4
111	C₃H₃N	acrylonitrile	ch2chcn
112	C₃H₇N	Cyclopropylamine	cpram
113	C₃H₇N	Azetidine	azet
114	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
115	N(CH₃)₃	Trimethylamine	trimeam
116	Li₂O₂	dilithium dioxide	li2o2
117	B₂O₂	Diboron dioxide	b2o2
118	TeO₃	Tellurium trioxide	teo3
119	HSO₃	Hydroxysulfonyl radical	hso3
120	C₂H₂CO	cyclopropenone	c2h2co
121	HCCCHO	2-propynal	hcccho
122	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
123	H₂CS₃	thiocarbonic acid	h2cs3
124	CH₃ONO	Methyl nitrite	ch3ono
125	H₃BO₃	Boric acid	h3bo3
126	C₃H₄O	2-Propyn-1-ol	c107197
127	C₃H₄O	allenol	c9000071
128	C₃H₄O	Cyclopropanone	cpone
129	C₃H₄O	Methylketene	c6004440
130	NH₂CONH₂⁺	Urea cation	urea+
131	NH₂CSNH₂	Thiourea	thiourea
132	CH₃COOH	Acetic acid	ch3cooh
133	CH₃OCHO	methyl formate	ch3ocho
134	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
135	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
136	HCOOHH₂O	Formic acid water dimer	hcoohh2o
137	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
138	CH₃CHNOH	Acetaldoxime	acetaldoxime
139	CH₃CONH₂	Acetamide	acetamide
140	C₃H₆O	Propylene oxide	prox
141	CH₃COCH₃	Acetone	acetone
142	C₃H₆S	Thietane	thietane
143	C₃H₆S	Thiirane, methyl-	methiirane
144	C₂H₆O₂	1,2-Ethanediol	ethdiol
145	CH₃SOCH₃	Dimethyl sulfoxide	dmso
146	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
147	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
148	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
149	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
150	C₃H₇SH	1-Propanethiol	prsh
151	CH₃CHSHCH₃	2-Propanethiol	isoprsh
152	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
153	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
154	Na₂F₂	Sodium Fluoride Dimer	na2f2
155	Na₂Cl₂	Disodium dichloride	na2cl2
156	C₂Cl₂	dichloroacetylene	c2cl2
157	ClNO₂	Nitryl chloride	clno2
158	N₂F₂	(Z)-Difluorodiazene	n2f2_z
159	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
160	CCl₂O	Phosgene	cl2co
161	AlF₂Cl	Aluminum chloride difluoride	alclf2
162	AlFCl₂	Aluminum dichloride fluoride	alcl2f
163	AlCl₃	Aluminum trichloride	alcl3
164	AlBr₃	Aluminum Bromide	albr3
165	ClO₃	Chlorine trioxide	clo3
166	BrO₃^-	Bromate anion	bro3-
167	CF₃	Trifluoromethyl radical	cf3
168	CCl₃	Trichloromethyl radical	ccl3
169	SiCl₃	trichlorosilyl radical	sicl3
170	NF₃⁺	Nitrogen trifluoride cation	nf3+
171	PF₃	Phosphorus trifluoride	pf3
172	PCl₃	Phosphorus trichloride	pcl3
173	SbF₃	Antimony Trifluoride	sbf3
174	SbCl₃	Antimony Trichloride	sbcl3
175	AsBr₃	Arsenic tribromide	asbr3
176	NI₃	Nitrogen triiodide	ni3
177	PI₃	Phosphorus triiodide	pi3
178	IF₃	iodone trifluoride	if3
179	CHCl₃	Chloroform	chcl3
180	SiHCl₃	Trichlorosilane	sihcl3
181	CHF₂I	difluoroiodomethane	chf2i
182	CHFClI	fluorochloroiodomethane	chfcli
183	CHCl₂I	dichloroiodomethane	chcl2i
184	CHI₃	Iodoform	chi3
185	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
186	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
187	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
188	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
189	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
190	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
191	CH₃COF	Acetyl fluoride	ch3cof
192	CH₃COCl	Acetyl Chloride	ch3cocl
193	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
194	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
195	CH₂CFCH₃	2-fluoropropene	2fpro
196	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
197	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
198	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
199	C₅H₆	1,3-Cyclopentadiene	c542927
200	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
201	C₅H₆	3-Penten-1-yne, (E)-	c2004695
202	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
203	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
204	C₅H₆	Cyclopropylacetylene	c6746947
205	C₅H₇	1,3-pentadienyl radical	pdyl
206	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
207	C₅H₈	1,2-Pentadiene	c591957
208	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
209	C₅H₈	1,3-Pentadiene, (E)-	c2004708
210	C₅H₈	2,3-Pentadiene	c591968
211	C₅H₈	Cyclobutane, methylene-	c1120565
212	C₅H₈	Cyclopentene	c142290
213	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
214	C₅H₁₀	1-Butene, 2-methyl-	c563462
215	C₅H₁₀	2-Butene, 2-methyl-	c513359
216	C₅H₁₀	2-Pentene, (E)-	c646048
217	C₅H₁₀	2-Pentene, (Z)-	c627203
218	C₅H₁₀	Cyclopentane	c287923
219	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
220	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
221	C₅H₁₂	Butane, 2-methyl-	buta2
222	C₅H₁₂	Pentane	pentane
223	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
224	C₂H₃N₃	1H-1,2,4-Triazole	c288880
225	C₃H₄N₂	1H-Pyrazole	1hpyraz
226	C₄H₅N	(E)-2-Butenenitrile	c627269
227	C₄H₅N	(Z)-2-Butenenitrile	c1190767
228	C₄H₅N	2H-pyrrole	pyrrole2
229	C₄H₅N	3H-pyrrole	pyrrole3
230	C₄H₅N	Cyclopropanecarbonitrile	c5500210
231	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
232	C₃H₆N₂	3-Aminopropionitrile	c151188
233	C₅H₈	Bicyclo[2.1.0]pentane	c185944
234	C₅H₈	Spiropentane	c157404
235	C₄H₉N	Cyclobutylamine	cbam
236	C₄H₉N	Pyrrolidine	pyrrolidine
237	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
238	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
239	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
240	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
241	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
242	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
243	CHOCOOH	oxo acetic acid	oaa
244	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
245	CH₃NO₃	Methyl nitrate	ch3no3
246	C₄H₄O	Furan	furan
247	C₄H₄O⁺	Furan cation	furan+
248	C₄H₄S	Thiophene	furans
249	C₃H₄O₂	β–Propiolactone	beta
250	C₃H₄O₂	2-Propenoic acid	propenoic2
251	C₂H₄O₃	trioxolane124	triox
252	CH₂CHCONH₂	Acrylamide	c79061
253	CH₅N₃S	Hydrazinecarbothioamide	c79196
254	H₂NCH₂COOH	Glycine	glycine
255	C₄H₆O	Cyclobutanone	cbutone
256	C₄H₆O	Furan, 2,3-dihydro-	furan23h
257	C₄H₆O	Furan, 2,5-dihydro-	furan25h
258	CHOCHCHCH₃	2-Butenal	butenal2
259	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
260	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
261	C₂H₆N₂O	Urea, methyl-	c598505
262	C₃H₆O₂	1,3-Dioxolane	dioxolane
263	C₃H₇NO	dimethylformamide	dmf
264	C₃H₇NO	Propanamide	propanam
265	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
266	C₄H₈O	Furan, tetrahydro-	thf
267	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
268	CH₃COCH₂CH₃	2-Butanone	buta2one
269	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
270	CHOCH₂CH₂CH₃	Butanal	butanal
271	C₃H₈O₂	1,3-Propanediol	c504632
272	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
273	C₃H₈O₂	Methane, dimethoxy-	c109875
274	C₃H₈O₂	Propylene glycol	c57556
275	C₃H₈S₂	1,3-Propanedithiol	c109808
276	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
277	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
278	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
279	C₄H₁₀O	Ethoxy ethane	etoet
280	C₄H₁₀O	Propane, 2-methoxy-	c598538
281	C₄H₁₀O⁺	1-Butanol cation	butanol1+
282	C₂H₅SC₂H₅	Diethyl sulfide	etset
283	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
284	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
285	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
286	FNO₃	Fluorine nitrate	fno3
287	ClFO₃	Perchloryl fluoride	clfo3
288	SO₂Cl₂	Sulfuryl chloride	so2cl2
289	F₃NO	Nitrogen trifluoride oxide	f3no
290	F₃PO	Phosphoryl fluoride	pf3o
291	Cl₃PO	Phosphoryl chloride	pcl3o
292	CF₄	Carbon tetrafluoride	cf4
293	SiF₄	Silicon tetrafluoride	sif4
294	CFCl₃	Trichloromonofluoromethane	cfcl3
295	CCl₄	Carbon tetrachloride	ccl4
296	CCl₄⁺	Carbon tetrachloride cation	ccl4+
297	SiCl₄	Silane, tetrachloro-	sicl4
298	CF₃I	trifluoroiodomethane	cf3i
299	CCl₃I	trichloroiodomethane	ccl3i
300	CFClBrI	fluorochlorobromoiodomethane	cfclbri
301	CF₂I₂	difluorodiiodomethane	cf2i2
302	CCl₂I₂	dichlorodiiodomethane	ccl2i2
303	CBr₃I	tribromoiododmethane	cbr3i
304	CI₄	tetraiodomethane	ci4
305	SiI₄	silicon tetraiodide	sii4
306	CHClCCl₂	Trichloroethylene	chclccl2
307	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
308	HSO₃F	Fluorosulfonic acid	hso3f
309	CHClCCHCl	1,3-dichloroallene	chclcchcl
310	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
311	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
312	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
313	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
314	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
315	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
316	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
317	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
318	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
319	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
320	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
321	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
322	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
323	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
324	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
325	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
326	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
327	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
328	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
329	C₄H₉F	1-fluorobutane	butaf1
330	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
331	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
332	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
333	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
334	XeF₄	Xenon tetrafluoride	xef4
335	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
336	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
337	C₆H₅	phenyl	phenyl
338	C₆H₆	2,4-Hexadiyne	hexadiyne
339	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
340	C₆H₆	Benzene	benzene
341	C₆H₆⁺	Benzene cation	c6h6+
342	C₆H₈	(E)-hexa-1,3,5-triene	c821078
343	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
344	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
345	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
346	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
347	C₆H₈	3-Methylenecyclopentene	c930267
348	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
349	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
350	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
351	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
352	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
353	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
354	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
355	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
356	C₆H₁₀	1-Hexyne	hexyne1
357	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
358	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
359	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
360	C₆H₁₀	2-Hexyne	c764352
361	C₆H₁₀	cyclohexene	cyclohexene
362	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
363	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
364	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
365	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
366	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
367	C₆H₁₂	(E)-2-Hexene	e2hexene
368	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
369	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
370	C₆H₁₂	(Z)-hex-2-ene	z2hexene
371	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
372	C₆H₁₂	3-methylenepentane	c760214
373	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
374	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
375	C₆H₁₂	Cyclohexane	cyclohexane
376	C₆H₁₂	Cyclopentane, methyl-	c96377
377	C₆H₁₂	Ethylcyclobutane	c4806615
378	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
379	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
380	C₆H₁₄	Hexane	hexane
381	C₆H₁₄	Pentane, 2-methyl-	penta2
382	C₆H₁₄	Pentane, 3-methyl-	penta3
383	C₄N₂	2-Butynedinitrile	c4n2
384	C₂H₂N₄	sym-tetrazine	ttz
385	C₃H₃N₃	1,3,5-Triazine	triazine135
386	CH₃N₅	5-Aminotetrazole	c4418615
387	C₄H₄N₂	1,3-Diazine	diazine13
388	C₄H₄N₂	Pyrazine	pyrazine
389	C₄H₄N₂	Pyridazine	pyridazine
390	C₄H₄N₂	Succinonitrile	c110612
391	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
392	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
393	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
394	C₅H₅N	E-2,4-pentadienenitrile	bdcn
395	C₅H₅N	Pyridine	pyridine
396	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
397	C₅H₇N	(E)-2-Pentenenitrile	c26294984
398	C₅H₇N	(E)-3-Pentenenitrile	c16529661
399	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
400	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
401	C₅H₇N	Cyclobutanecarbonitrile	c4426113
402	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
403	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
404	C₅H₉N	Pentanenitrile	c110598
405	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
406	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
407	C₅H₁₁N	Cyclopentanamine	cypentam
408	C₅H₁₁N	Piperidine	piper
409	C₄H₁₂N₂	1,2-Butanediamine	c4426486
410	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
411	Li₂CO₃	Lithium Carbonate	li2co3
412	C₄H₄O₂	2(5H)-Furanone	furanone
413	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
414	C₂H₄N₂O₂	Oxalamide	oxalamide
415	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
416	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
417	C₂H₄O₄	Formic acid dimer	fadimer
418	C₄H₅NO	3-Methylisoxazole	isox3m
419	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
420	C₄H₅NS	4-Methylthiazole	c693958
421	C₅H₆S	Thiophene, 2-methyl-	c554143
422	C₅H₆S	Thiophene, 3-methyl-	c616444
423	C₄H₆O₂	2,3-Butanedione	c431038
424	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
425	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
426	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
427	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
428	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
429	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
430	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
431	C₄H₆OS	Vinyl sulfoxide	c1115157
432	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
433	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
434	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
435	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
436	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
437	C₄H₇NO	2-Pyrrolidinone	c616455
438	C₄H₇NO	Methacrylamide	c79390
439	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
440	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
441	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
442	CH₃CH(NH₂)COOH	Alanine	alanine
443	CH₃NHCH₂COOH	Sarcosine	sarcosine
444	NH₂CH₂CH₂COOH	β–alanine	betaalanine
445	NH₂COOC₂H₅	Urethane	urethane
446	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
447	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
448	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
449	NH₂CONHC₂H₅	Urea, ethyl-	c625525
450	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
451	C₄H₈O₂	1,4-Dioxane	dioxan14
452	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
453	C₄H₈OS	s-Ethyl thioacetate	c625605
454	C₃H₈O₃	1,2,3-Propanetriol	glycerin
455	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
456	C₄H₉NO	Butanamide	c541355
457	C₄H₉NO	Propanamide, 2-methyl-	c563837
458	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
459	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
460	C₅H₁₀O	2-Pentanone	mpk
461	C₅H₁₀O	Cyclopentanol	c96413
462	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
463	C₅H₁₀O	Pentanal	pal
464	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
465	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
466	C₅H₁₀S	Cyclopentanethiol	c1679078
467	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
468	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
469	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
470	C₄H₁₀O₂	1,3-Butanediol	budiol13
471	C₄H₁₀O₂	1,4-Butanediol	budiol14
472	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
473	C₄H₁₀OS	Diethyl sulfoxide	c70291
474	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
475	C₄H₁₁NO	Diethylhydroxylamine	c3710847
476	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
477	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
478	C₅H₁₂O	1-Pentanol	pentanol1
479	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
480	C₅H₁₂O	2-Pentanol	peol2
481	C₅H₁₂O	Butane, 1-methoxy-	meobu
482	C₅H₁₂O	Propane, 1-ethoxy-	proet
483	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
484	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
485	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
486	C₅H₁₂S	1-Pentanethiol	c110667
487	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
488	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
489	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
490	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
491	C₅H₁₂S	Ethyl propyl sulfide	c4110503
492	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
493	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
494	CF₃CN	Acetonitrile, trifluoro-	cf3cn
495	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
496	C₂F₄	Tetrafluoroethylene	c2f4
497	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
498	C₂FCl₃	fluorotrichloroethene	c2fcl3
499	C₂Cl₄	Tetrachloroethylene	c2cl4
500	PF₅	Phosphorus pentafluoride	pf5

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+

MgH^-

magnesium monohydride anion

mgh-

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

CrH

Chromium hydride

crh

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

Cu₂

Copper diatomic

cu2

BC⁺

boron monocarbide cation

bc+

CP⁺

carbon monophosphide cation

cp+

TiN

Titanium mononitride

tin

PN⁺

phosphorus nitride cation

pn+

SbN

Antimony nitride

sbn

HNC

hydrogen isocyanide

hnc

LiO^-

lithium oxide anion

lio-

NaO^-

sodium oxide anion

nao-

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

CH₃S

thiomethoxy

ch3s

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

CCl

carbon monochloride

ccl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

C₃H₃

Propargyl radical

propargyl

SiH₂(CH₃)₂

dimethylsilane

dms

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

CH₂CHNH₂

aminoethene

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

SCTe

Carbon sulfide Telluride

scte

SO₂⁺

Sulfur dioxide cation

so2+

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HOCN

cyanic acid

hocn

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CH₃OOH

Methyl peroxide

ch3ooh

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂FI

fluoroiodomethane

ch2fi

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂I₂

Diiodomethane

ch2i2

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

C₂H₃CCH

1-Buten-3-yne

c2h3cch

H₂CCCCH₂

Butatriene

h2cccch2

C₄H₆

Cyclobutene

c822355

C₄H₆

Methylenecyclopropane

c6142730

100

CH₂CCHCH₃

1,2-Butadiene

butad12

101

CH₃CCCH₃

2-Butyne

c503173

102

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

103

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

104

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

105

B(CH₃)₃

trimethylborane

bme3

106

C(CH₃)₃

Tert-butyl radical

tbutyl

107

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

108

CH₃CH(CH₃)CH₃

Isobutane

isobutane

109

SiH(CH₃)₃

trimethylsilane

trimsi

110

P₄

Phosphorus tetramer

111

C₃H₃N

acrylonitrile

ch2chcn

112

C₃H₇N

Cyclopropylamine

cpram

113

C₃H₇N

Azetidine

azet

114

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

115

N(CH₃)₃

Trimethylamine

trimeam

116

Li₂O₂

dilithium dioxide

li2o2

117

B₂O₂

Diboron dioxide

b2o2

118

TeO₃

Tellurium trioxide

teo3

119

HSO₃

Hydroxysulfonyl radical

hso3

120

C₂H₂CO

cyclopropenone

c2h2co

121

HCCCHO

2-propynal

hcccho

122

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

123

H₂CS₃

thiocarbonic acid

h2cs3

124

CH₃ONO

Methyl nitrite

ch3ono

125

H₃BO₃

Boric acid

h3bo3

126

C₃H₄O

2-Propyn-1-ol

c107197

127

C₃H₄O

allenol

c9000071

128

C₃H₄O

Cyclopropanone

cpone

129

C₃H₄O

Methylketene

c6004440

130

NH₂CONH₂⁺

Urea cation

urea+

131

NH₂CSNH₂

Thiourea

thiourea

132

CH₃COOH

Acetic acid

ch3cooh

133

CH₃OCHO

methyl formate

ch3ocho

134

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

135

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

136

HCOOHH₂O

Formic acid water dimer

hcoohh2o

137

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

138

CH₃CHNOH

Acetaldoxime

acetaldoxime

139

CH₃CONH₂

Acetamide

acetamide

140

C₃H₆O

Propylene oxide

prox

141

CH₃COCH₃

Acetone

acetone

142

C₃H₆S

Thietane

thietane

143

C₃H₆S

Thiirane, methyl-

methiirane

144

C₂H₆O₂

1,2-Ethanediol

ethdiol

145

CH₃SOCH₃

Dimethyl sulfoxide

dmso

146

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

147

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

148

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

149

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

150

C₃H₇SH

1-Propanethiol

prsh

151

CH₃CHSHCH₃

2-Propanethiol

isoprsh

152

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

153

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

154

Na₂F₂

Sodium Fluoride Dimer

na2f2

155

Na₂Cl₂

Disodium dichloride

na2cl2

156

C₂Cl₂

dichloroacetylene

c2cl2

157

ClNO₂

Nitryl chloride

clno2

158

N₂F₂

(Z)-Difluorodiazene

n2f2_z

159

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

160

CCl₂O

Phosgene

cl2co

161

AlF₂Cl

Aluminum chloride difluoride

alclf2

162

AlFCl₂

Aluminum dichloride fluoride

alcl2f

163

AlCl₃

Aluminum trichloride

alcl3

164

AlBr₃

Aluminum Bromide

albr3

165

ClO₃

Chlorine trioxide

clo3

166

BrO₃^-

Bromate anion

bro3-

167

CF₃

Trifluoromethyl radical

cf3

168

CCl₃

Trichloromethyl radical

ccl3

169

SiCl₃

trichlorosilyl radical

sicl3

170

NF₃⁺

Nitrogen trifluoride cation

nf3+

171

PF₃

Phosphorus trifluoride

pf3

172

PCl₃

Phosphorus trichloride

pcl3

173

SbF₃

Antimony Trifluoride

sbf3

174

SbCl₃

Antimony Trichloride

sbcl3

175

AsBr₃

Arsenic tribromide

asbr3

176

NI₃

Nitrogen triiodide

ni3

177

PI₃

Phosphorus triiodide

pi3

178

IF₃

iodone trifluoride

if3

179

CHCl₃

Chloroform

chcl3

180

SiHCl₃

Trichlorosilane

sihcl3

181

CHF₂I

difluoroiodomethane

chf2i

182

CHFClI

fluorochloroiodomethane

chfcli

183

CHCl₂I

dichloroiodomethane

chcl2i

184

CHI₃

Iodoform

chi3

185

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

186

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

187

CHClCHCl

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

chclchcle

188

CHClCHCl

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

chclchclz

189

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

190

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

191

CH₃COF

Acetyl fluoride

ch3cof

192

CH₃COCl

Acetyl Chloride

ch3cocl

193

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

194

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

195

CH₂CFCH₃

2-fluoropropene

2fpro

196

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

197

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

198

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

199

C₅H₆

1,3-Cyclopentadiene

c542927

200

C₅H₆

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

c78808

201

C₅H₆

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

c2004695

202

C₅H₆

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

c1574409

203

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

204

C₅H₆

Cyclopropylacetylene

c6746947

205

C₅H₇

1,3-pentadienyl radical

pdyl

206

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

207

C₅H₈

1,2-Pentadiene

c591957

208

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

209

C₅H₈

1,3-Pentadiene, (E)-

c2004708

210

C₅H₈

2,3-Pentadiene

c591968

211

C₅H₈

Cyclobutane, methylene-

c1120565

212

C₅H₈

Cyclopentene

c142290

213

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

214

C₅H₁₀

1-Butene, 2-methyl-

c563462

215

C₅H₁₀

2-Butene, 2-methyl-

c513359

216

C₅H₁₀

2-Pentene, (E)-

c646048

217

C₅H₁₀

2-Pentene, (Z)-

c627203

218

C₅H₁₀

Cyclopentane

c287923

219

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

220

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

221

C₅H₁₂

Butane, 2-methyl-

buta2

222

C₅H₁₂

Pentane

pentane

223

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

224

C₂H₃N₃

1H-1,2,4-Triazole

c288880

225

C₃H₄N₂

1H-Pyrazole

1hpyraz

226

C₄H₅N

(E)-2-Butenenitrile

c627269

227

C₄H₅N

(Z)-2-Butenenitrile

c1190767

228

C₄H₅N

2H-pyrrole

pyrrole2

229

C₄H₅N

3H-pyrrole

pyrrole3

230

C₄H₅N

Cyclopropanecarbonitrile

c5500210

231

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

232

C₃H₆N₂

3-Aminopropionitrile

c151188

233

C₅H₈

Bicyclo[2.1.0]pentane

c185944

234

C₅H₈

Spiropentane

c157404

235

C₄H₉N

Cyclobutylamine

cbam

236

C₄H₉N

Pyrrolidine

pyrrolidine

237

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

238

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

239

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

240

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

241

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

242

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

243

CHOCOOH

oxo acetic acid

oaa

244

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

245

CH₃NO₃

Methyl nitrate

ch3no3

246

C₄H₄O

Furan

furan

247

C₄H₄O⁺

Furan cation

furan+

248

C₄H₄S

Thiophene

furans

249

C₃H₄O₂

β–Propiolactone

beta

250

C₃H₄O₂

2-Propenoic acid

propenoic2

251

C₂H₄O₃

trioxolane124

triox

252

CH₂CHCONH₂

Acrylamide

c79061

253

CH₅N₃S

Hydrazinecarbothioamide

c79196

254

H₂NCH₂COOH

Glycine

glycine

255

C₄H₆O

Cyclobutanone

cbutone

256

C₄H₆O

Furan, 2,3-dihydro-

furan23h

257

C₄H₆O

Furan, 2,5-dihydro-

furan25h

258

CHOCHCHCH₃

2-Butenal

butenal2

259

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

260

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

261

C₂H₆N₂O

Urea, methyl-

c598505

262

C₃H₆O₂

1,3-Dioxolane

dioxolane

263

C₃H₇NO

dimethylformamide

dmf

264

C₃H₇NO

Propanamide

propanam

265

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

266

C₄H₈O

Furan, tetrahydro-

thf

267

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

268

CH₃COCH₂CH₃

2-Butanone

buta2one

269

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

270

CHOCH₂CH₂CH₃

Butanal

butanal

271

C₃H₈O₂

1,3-Propanediol

c504632

272

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

273

C₃H₈O₂

Methane, dimethoxy-

c109875

274

C₃H₈O₂

Propylene glycol

c57556

275

C₃H₈S₂

1,3-Propanedithiol

c109808

276

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

277

C₄H₁₀O

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

butanol2

278

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

279

C₄H₁₀O

Ethoxy ethane

etoet

280

C₄H₁₀O

Propane, 2-methoxy-

c598538

281

C₄H₁₀O⁺

1-Butanol cation

butanol1+

282

C₂H₅SC₂H₅

Diethyl sulfide

etset

283

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

284

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

285

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

286

FNO₃

Fluorine nitrate

fno3

287

ClFO₃

Perchloryl fluoride

clfo3

288

SO₂Cl₂

Sulfuryl chloride

so2cl2

289

F₃NO

Nitrogen trifluoride oxide

f3no

290

F₃PO

Phosphoryl fluoride

pf3o

291

Cl₃PO

Phosphoryl chloride

pcl3o

292

CF₄

Carbon tetrafluoride

cf4

293

SiF₄

Silicon tetrafluoride

sif4

294

CFCl₃

Trichloromonofluoromethane

cfcl3

295

CCl₄

Carbon tetrachloride

ccl4

296

CCl₄⁺

Carbon tetrachloride cation

ccl4+

297

SiCl₄

Silane, tetrachloro-

sicl4

298

CF₃I

trifluoroiodomethane

cf3i

299

CCl₃I

trichloroiodomethane

ccl3i

300

CFClBrI

fluorochlorobromoiodomethane

cfclbri

301

CF₂I₂

difluorodiiodomethane

cf2i2

302

CCl₂I₂

dichlorodiiodomethane

ccl2i2

303

CBr₃I

tribromoiododmethane

cbr3i

304

CI₄

tetraiodomethane

ci4

305

SiI₄

silicon tetraiodide

sii4

306

CHClCCl₂

Trichloroethylene

chclccl2

307

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

308

HSO₃F

Fluorosulfonic acid

hso3f

309

CHClCCHCl

1,3-dichloroallene

chclcchcl

310

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

311

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

312

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

313

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

314

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

315

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

316

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

317

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

318

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

319

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

320

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

321

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

322

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

323

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

324

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

325

CH₃CClCHCH₃

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

bute2cl2e

326

CH₃CClCHCH₃

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

bute2cl2z

327

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

328

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

329

C₄H₉F

1-fluorobutane

butaf1

330

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

331

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

332

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

333

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

334

XeF₄

Xenon tetrafluoride

xef4

335

C₆H₄

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

c6h4e

336

C₆H₄

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

c6h4z

337

C₆H₅

phenyl

338

C₆H₆

2,4-Hexadiyne

hexadiyne

339

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

340

C₆H₆

Benzene

benzene

341

C₆H₆⁺

Benzene cation

c6h6+

342

C₆H₈

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

c821078

343

C₆H₈

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

hexatri135

344

C₆H₈

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

hetr234c

345

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

346

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

347

C₆H₈

3-Methylenecyclopentene

c930267

348

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

349

C₆H₈

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

c30830207

350

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

351

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

352

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

353

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

354

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

355

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

356

C₆H₁₀

1-Hexyne

hexyne1

357

C₆H₁₀

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

hexdi24ee

358

C₆H₁₀

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

hexdi24ez

359

C₆H₁₀

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

hexdi24zz

360

C₆H₁₀

2-Hexyne

c764352

361

C₆H₁₀

cyclohexene

362

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

363

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

364

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

365

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

366

C₆H₁₂

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

dmcb12t

367

C₆H₁₂

(E)-2-Hexene

e2hexene

368

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

369

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

370

C₆H₁₂

(Z)-hex-2-ene

z2hexene

371

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

372

C₆H₁₂

3-methylenepentane

c760214

373

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

374

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

375

C₆H₁₂

Cyclohexane

cyclohexane

376

C₆H₁₂

Cyclopentane, methyl-

c96377

377

C₆H₁₂

Ethylcyclobutane

c4806615

378

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

379

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

380

C₆H₁₄

Hexane

hexane

381

C₆H₁₄

Pentane, 2-methyl-

penta2

382

C₆H₁₄

Pentane, 3-methyl-

penta3

383

C₄N₂

2-Butynedinitrile

c4n2

384

C₂H₂N₄

sym-tetrazine

ttz

385

C₃H₃N₃

1,3,5-Triazine

triazine135

386

CH₃N₅

5-Aminotetrazole

c4418615

387

C₄H₄N₂

1,3-Diazine

diazine13

388

C₄H₄N₂

Pyrazine

pyrazine

389

C₄H₄N₂

Pyridazine

pyridazine

390

C₄H₄N₂

Succinonitrile

c110612

391

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

392

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

393

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

394

C₅H₅N

E-2,4-pentadienenitrile

bdcn

395

C₅H₅N

Pyridine

pyridine

396

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

397

C₅H₇N

(E)-2-Pentenenitrile

c26294984

398

C₅H₇N

(E)-3-Pentenenitrile

c16529661

399

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

400

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

401

C₅H₇N

Cyclobutanecarbonitrile

c4426113

402

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

403

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

404

C₅H₉N

Pentanenitrile

c110598

405

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

406

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

407

C₅H₁₁N

Cyclopentanamine

cypentam

408

C₅H₁₁N

Piperidine

piper

409

C₄H₁₂N₂

1,2-Butanediamine

c4426486

410

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

411

Li₂CO₃

Lithium Carbonate

li2co3

412

C₄H₄O₂

2(5H)-Furanone

furanone

413

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

414

C₂H₄N₂O₂

Oxalamide

oxalamide

415

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

416

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

417

C₂H₄O₄

Formic acid dimer

fadimer

418

C₄H₅NO

3-Methylisoxazole

isox3m

419

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

420

C₄H₅NS

4-Methylthiazole

c693958

421

C₅H₆S

Thiophene, 2-methyl-

c554143

422

C₅H₆S

Thiophene, 3-methyl-

c616444

423

C₄H₆O₂

2,3-Butanedione

c431038

424

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

425

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

426

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

427

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

428

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

429

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

430

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

431

C₄H₆OS

Vinyl sulfoxide

c1115157

432

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

433

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

434

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

435

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

436

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

437

C₄H₇NO

2-Pyrrolidinone

c616455

438

C₄H₇NO

Methacrylamide

c79390

439

C₄H₇NO

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

c1120645

440

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

441

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

442

CH₃CH(NH₂)COOH

Alanine

alanine

443

CH₃NHCH₂COOH

Sarcosine

sarcosine

444

NH₂CH₂CH₂COOH

β–alanine

betaalanine

445

NH₂COOC₂H₅

Urethane

urethane

446

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

447

C₅H₈O

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

c1487156

448

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

449

NH₂CONHC₂H₅

Urea, ethyl-

c625525

450

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

451

C₄H₈O₂

1,4-Dioxane

dioxan14

452

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

453

C₄H₈OS

s-Ethyl thioacetate

c625605

454

C₃H₈O₃

1,2,3-Propanetriol

glycerin

455

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

456

C₄H₉NO

Butanamide

c541355

457

C₄H₉NO

Propanamide, 2-methyl-

c563837

458

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

459

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

460

C₅H₁₀O

2-Pentanone

mpk

461

C₅H₁₀O

Cyclopentanol

c96413

462

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

463

C₅H₁₀O

Pentanal

pal

464

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

465

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

466

C₅H₁₀S

Cyclopentanethiol

c1679078

467

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

468

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

469

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

470

C₄H₁₀O₂

1,3-Butanediol

budiol13

471

C₄H₁₀O₂

1,4-Butanediol

budiol14

472

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

473

C₄H₁₀OS

Diethyl sulfoxide

c70291

474

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

475

C₄H₁₁NO

Diethylhydroxylamine

c3710847

476

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

477

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

478

C₅H₁₂O

1-Pentanol

pentanol1

479

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

480

C₅H₁₂O

2-Pentanol

peol2

481

C₅H₁₂O

Butane, 1-methoxy-

meobu

482

C₅H₁₂O

Propane, 1-ethoxy-

proet

483

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

484

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

485

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

486

C₅H₁₂S

1-Pentanethiol

c110667

487

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

488

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

489

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

490

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

491

C₅H₁₂S

Ethyl propyl sulfide

c4110503

492

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

493

C₅H₁₂S

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

c6163640

494

CF₃CN

Acetonitrile, trifluoro-

cf3cn

495

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

496

C₂F₄

Tetrafluoroethylene

c2f4

497

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

498

C₂FCl₃

fluorotrichloroethene

c2fcl3

499

C₂Cl₄

Tetrachloroethylene

c2cl4

500

PF₅

Phosphorus pentafluoride

pf5

501

PCl₅

Phosphorus pentachloride

pcl5

502

SbCl₅

Antimony pentachloride

sbcl5

503

ClF₅

chlorinepentafluoride

clf5

504

IF₅

pentafluoroiodine

if5

505

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

506

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

507

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

508

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

509

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

510

C₄H₈Cl₂

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

c2211678

511

C₄H₈Cl₂

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

c4028562

512

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

513

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

514

C₆H₅CH₂

benzyl radical

benzyl

515

C₆H₅CH₃

toluene

516

C₇H₈

cycloheptatriene

cht

517

C₇H₈

Quadricyclane

qucy

518

C₇H₁₂

Norbornane

nor

519

C₇H₁₆

2-methylhexane

2mhex

520

C₇H₁₆

3-methylhexane

hex3m

521

C₇H₁₆

heptane

522

C₆H₇N

2-Methylpyridine

523

C₆H₅NH₂

aniline

524

C₆H₁₃N

2-Methylpiperidine

pip2m

525

C₆H₁₃N

cyclohexanamine

cham

526

C₆H₁₅N

triethylamine

tea

527

N₂O₅

Dinitrogen pentoxide

n2o5

528

C₄H₂O₃

Maleic Anhydride

malan

529

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

530

C₅H₄O₂

furfural

531

C₆H₅O

phenoxy radical

phenoxy

532

C₅H₅NO

2(1H)-Pyridinone

c72762006

533

C₅H₅NO

2(3H)-Pyridinone

c9000048

534

C₅H₅NO

2(5H)-Pyridinone

c9000037

535

C₅H₅NO

2-Pyridinol

c109104

536

C₅H₅NO

3(2H)-Pyridinone

c9000004

537

C₅H₅NO

3(4H)-Pyridinone

c9000026

538

C₅H₅NO

3(6H)-Pyridinone

c9000015

539

C₅H₅NO

3-Pyridinol

c109002

540

C₅H₅NO

4(1H)-Pryidinone

c9000060

541

C₅H₅NO

4(3H)-Pryidinone

c9000059

542

C₅H₅NO

4-Pyridinol

c626642

543

C₆H₅OH

phenol

544

C₆H₆O

2,4-Cyclohexadienone

c24599573

545

C₆H₅SH

Benzenethiol

phsh

546

C₄H₈O₂S

Sulfolane

sulfolane

547

CH(C₂H₃)₃

trivinyl methane

tvm

548

C₆H₁₀O

cyclohexanone

chexo

549

C₆H₁₂O

hexanal

c6h12o

550

C₃H₇OC₃H₇

di-n-propyl ether

propr

551

CF₃COCl

trifluoroacetyl chloride

cf3cocl

552

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

553

CF₃CHCl₂

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

cf3chcl2

554

CHCl₂CClF₂

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

chcl2cclf2

555

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

556

C₆H₅Cl

chlorobenzene

bzcl

557

C₆H₅Br

bromobenzene

bzbr

558

C₆H₅CCH

phenylacetylene

phac

559

C₆H₅CHCH₂

Styrene

styrene

560

C₈H₈

cubane

561

C₈H₈

cyclooctatetraene

cot

562

C₆H₅CH₂CH₃

Ethylbenzene

etbz

563

CH₃C₆H₄CH₃

meta-xylene

mxylene

564

CH₃C₆H₄CH₃

paraxylene

pxylene

565

C₈H₁₆

cyclooctane

cyclooct

566

C₈H₁₈

Octane

c8h18

567

C₄O₄^--

squarate dianion

c4o4--

568

C₄H₄N₂O₂

Uracil

uracil

569

C₆H₅OCH₃

Anisole

anisole

570

C₅H₉NO₂

Proline

proline

571

C₆H₁₂O₂

Methyl pivalate

c598981

572

C₆H₁₂O₂

Hexanoic acid

hexa

573

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

574

CF₃CCl₃

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

cf3ccl3

575

C₂F₆

hexafluoroethane

c2f6

576

IF₇

Iodine heptafluoride

if7

577

C₆H₄F₂

metadifluorobenzene

mdfb

578

C₆H₄F₂

orthodifluorobenzene

odfb

579

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

580

C₉H₈

Indene

indene

581

C₉H₁₂

n-propyl benzene

prbz

582

C₅H₄N₄

purine

583

C₈H₇N

Indole

indole

584

C₆H₅NO₂

Nitrobenzene

c6h5no2

585

C₆H₅COOH

benzoic acid

benzo

586

C₁₀H₁₆

adamantane

587

C₃F₈

perfluoropropane

c3f8

588

Fe(CO)₅

Iron pentacarbonyl

ipc

589

Fe(C₅H₅)₂

ferrocene

fecp2

590

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

591

C₁₂H₈

Acenaphthylene

acenaph

592

C₁₂H₁₀

biphenyl

593

C₁₂H₁₀

Heptalene

heptalene

594

C₆H₁₂O₆

Inositol

inositol

595

C₆F₆

hexafluorobenzene

c6f6

596

C₁₃H₁₀

Fluorene

fluorene

597

C₁₄H₁₀

Anthracene

anth

598

C₁₄H₁₀

Phenanthrene

phenanthrene

599

C₁₄H₁₄

Bibenzyl

bibenzyl

600

C₁₂H₁₀N₂

azobenzene

601

C₁₈H₁₂

Tetracene

tetracene

602

C₁₉H₁₆

Triphenylmethane

tpm

603

C₂₄H₁₂

Coronene

coronene

604

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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