CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH⁺	lithium hydride cation	²Σ	C_∞v
23	NaH	sodium hydride	¹Σ	C_∞v
24	NaH⁺	sodium hydride cation	²Σ	C_∞v
25	Be	Beryllium atom	¹S	K_h
26	Be⁺	Beryllium atom cation	²S	K_h
27	Mg	Magnesium atom	¹S	K_h
28	Mg^-	Magnesium atom anion	²P	K_h
29	Mg⁺	Magnesium atom cation	²S	K_h
30	Ca	Calcium atom	¹S	K_h
31	BeH	beryllium monohydride	²Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	CaH	Calcium monohydride	²Σ	C_∞v
34	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
35	TiH	Titanium monohydride	⁴Φ	C_∞v
36	ZnH⁺	Zinc, protonated
37	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
38	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
39	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
40	BeH₂⁺	Beryllium dihydride cation
41	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
42	B	Boron atom	²P	K_h
43	B	Boron atom	⁴P	K_h
44	B⁺	Boron atom cation	¹S	K_h
45	Al	Aluminum atom	²P	K_h
46	Al^-	Aluminum atom anion	³P	K_h
47	Al⁺	Aluminum atom cation	¹S	K_h
48	Sc	Scandium atom	²D	K_h
49	Sc⁺	Scandium cation	³D	K_h
50	Ga	Gallium atom	²P
51	Ga^-	Gallium atom anion	³P	O_h
52	Ga⁺	Gallium atom cation	¹S
53	BH	Boron monohydride	¹Σ	C_∞v
54	BH	Boron monohydride	³Π	C_∞v
55	BH^-	boron monohydride anion	⁴Σ	C_∞v
56	AlH	aluminum monohydride	¹Σ	C_∞v
57	ScH	Scandium monohydride	¹Σ	C_∞v
58	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
59	GaH	Gallium monohydride	¹Σ	C_∞v
60	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
61	BH₂	boron dihydride	²A₁	C_2v
62	BH₂^-	boron dihydride anion	³B₁	C_2v
63	BH₂^-	boron dihydride anion	¹A₁	C_2v
64	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
65	AlH₂	aluminum dihydride	²A₁	C_2v
66	BH₃	boron trihydride	¹A₁^'	D_3h
67	BH₃⁺	boron trihydride cation	²B₂	C_2v
68	BH₃⁺	boron trihydride cation		C_2v
69	AlH₃	aluminum trihydride	¹A₁^'	D_3h
70	AlH₃^-	aluminum trihydride anion		C_3v
71	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
72	ScH₃	Scandium trihydride	¹A₁^'	D_3h
73	ScH₃	Scandium trihydride	¹A₁	C_3v
74	GaH₃	Gallium trihydride	¹A₁^'	D_3h
75	BH₄	borohydride	²B₂	C_2v
76	BH₄^-	borohydride anion	¹A₁	T_d
77	C	Carbon atom	³P₀	K_h
78	C	Carbon atom	³P₁	K_h
79	C^-	Carbon atom anion	²D	K_h
80	C⁺	Carbon atom cation	²P	K_h
81	Si	Silicon atom	³P	K_h
82	Si	Silicon atom	¹S	K_h
83	Si^-	Silicon atom anion	⁴S	K_h
84	Si⁺	Silicon atom cation	²P	K_h
85	Ge	Germanium atom	³P	K_h
86	Ge^-	Germanium anion	⁴S	K_h
87	Ge⁺	Germanium cation	²P	K_h
88	CH	Methylidyne	²Π_1/2	C_∞v
89	SiH	Silylidyne	²Π	C_∞v
90	SiH^-	silicon monohydride anion	³Σ	C_∞v
91	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
92	GeH	germylidene	²Π	C_∞v
93	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
94	CH₂	Methylene	³B₁	C_2v
95	CH₂	Methylene	³Σ_G	D_∞h
96	CH₂	Methylene	¹A₁	C_2v
97	CH₂^-	methylene anion	²B₁	C_2v
98	CH₂⁺	methylene cation	²A₁	C_2v
99	CH₂⁺	methylene cation	²Π	D_∞h
100	SiH₂	silicon dihydride	¹A₁	C_2v
101	SiH₂	silicon dihydride	³B₁	C_2v
102	GeH₂	germylene	¹A₁	C_2v
103	GeH₂^-	germylene anion	²B₁	C_2v
104	CH₃	Methyl radical	²A₁	D_3h
105	CH₃^-	methyl anion	¹A₁	C_3v
106	CH₃⁺	methyl cation	¹A₁^'	D_3h
107	SiH₃	Silyl radical	²A₁	C_3v
108	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
109	GeH₃	Germyl radical	²A₁	C_3v
110	GeH₃⁺	germyl cation	¹A₁^'	D_3h
111	CD₄	methane-d4	¹A₁	T_d
112	CH₂D₂	methane-d2	¹A₁	C_2v
113	CH₃D	methane-d	¹A₁	C_3v
114	CH₄	Methane	¹A₁	T_d
115	CH₄^-	Methane anion	²A₁	T_d
116	CH₄^-	Methane anion	²A₁	C_3v
117	CHD₃	methane-d3	¹A₁	C_3v
118	SiH₂D₂	silane-d2
119	SiH₄	Silane	¹A₁	T_d
120	GeH₄	Germane	¹A₁	T_d
121	SiH₅⁺	Silane, protonated
122	N	Nitrogen atom	⁴S	K_h
123	N^-	Nitrogen atom anion	³S	K_h
124	N⁺	Nitrogen atom cation	³P	K_h
125	P	Phosphorus atom	⁴S	K_h
126	P^-	Phosphorus atom anion	³P	K_h
127	P⁺	Phosphorus atom cation	³P	K_h
128	V	Vanadium atom	⁴F	K_h
129	V⁺	Vanadium atom cation	⁵D	K_h
130	As	Arsenic atomic	⁴S	K_h
131	As^-	Arsenic anion	³P	K_h
132	As⁺	Arsenic cation	³P	K_h
133	NH	Imidogen	³Σ^-	C_∞v
134	PH	phosphorus monohydride	³Σ^-	C_∞v
135	AsH	Arsenic monohydride	³Σ	C_∞v
136	AsH	Arsenic monohydride	¹Σ	C_∞v
137	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
138	ND₂	Amidogen-d2	²B₁	C_2v
139	NH₂	Amino radical	²B₁	C_2v
140	NH₂⁺	Amino cation	³B₁	C_2v
141	NH₂⁺	Amino cation	¹A₁	C_2v
142	PH₂	Phosphino radical	²B₁	C_2v
143	AsH₂	Arsenic dihydride	²A₁	C_2v
144	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
145	ND₃	Ammonia-d3	¹A₁	C_3v
146	NH₃	Ammonia	¹A₁	C_3v
147	NH₃^-	Ammonia anion	²A₁	C_3v
148	NH₃⁺	ammonia cation	²A₂^"	D_3h
149	PH₃	Phosphine	¹A₁	C_3v
150	PH₃⁺	Phosphine cation	²A₁	C_3v
151	AsH₃	Arsine	¹A₁	C_3v
152	AsH₃⁺	Arsine cation	²A₁	C_3v
153	AsH₄⁺	Arsonium
154	NH₄	Ammonium radical
155	NH₄⁺	ammonium cation	¹A₁	T_d
156	PH₄	Phosphoranyl radical
157	PH₄⁺	phosphonium cation
158	O	Oxygen atom	³S	K_h
159	O^-	Oxygen atom anion	²P	K_h
160	O⁺	Oxygen atom cation	⁴S	K_h
161	S	Sulfur atom	³P	K_h
162	S	Sulfur atom
163	S^-	Sulfur atom anion	²P	K_h
164	S⁺	Sulfur atom cation	⁴S	K_h
165	Se	Selenium atom	³P	K_h
166	Se^-	Selenium atom anion	²P	K_h
167	Se⁺	Selenium atom cation	⁴S	K_h
168	DO	Hydroxyl-d	²Π	C_∞v
169	OH	Hydroxyl radical	²Π	C_∞v
170	OH^-	hydroxide anion	¹Σ	C_∞v
171	OH⁺	hydoxyl cation	³Σ	C_∞v
172	DS	Mercapto-d	²Π	C_∞v
173	HS	Mercapto radical	²Π	C_∞v
174	HS^-	mercapto anion	¹Σ	C_∞v
175	HS⁺	sulfur monohydride cation	³Σ	C_∞v
176	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
177	HSe	Selenium monohydride	²Π	C_∞v
178	HSe^-	selenium monohydride anion	¹Σ	C_∞v
179	HSe⁺	selenium monohydride cation	³Σ	C_∞v
180	D₂O	Deuterium oxide	¹A₁	C_2v
181	H₂O	Water	¹A₁	C_2v
182	H₂O^-	water anion	²A₁	C_2v
183	H₂O^-	water anion	²A^'	C_s
184	H₂O⁺	water cation	²B₁	C_2v
185	HDO	Water-d1	¹A₁	C_2v
186	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
187	H₂S	Hydrogen sulfide	¹A₁	C_2v
188	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
189	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
190	H₂Se	Hydrogen selenide	¹A₁	C_2v
191	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
192	H₃O⁺	hydronium cation	¹A₁	C_3v
193	H₃S⁺	Sulfonium cation	¹A₁	C_3v
194	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
195	F	Fluorine atom	²P	K_h
196	F^-	Fluorine atom anion	¹S	K_h
197	F⁺	Fluorine atom cation	³S	K_h
198	F⁺	Fluorine atom cation	¹D	K_h
199	Cl	Chlorine atom	²P	K_h
200	Cl^-	Chlorine atom anion	¹S	K_h
201	Cl⁺	Chlorine atom cation	³P	K_h
202	Cl⁺	Chlorine atom cation	¹D	K_h
203	Br	Bromine atom	²P	K_h
204	Br^-	Bromine atom anion	¹S	K_h
205	Br⁺	Bromine atom cation	³P	K_h
206	DF	Hydrofluoric acid-d	¹Σ	C_∞v
207	HF	Hydrogen fluoride	¹Σ	C_∞v
208	HF^-	hydrogen fluoride anion	²Σ	C_∞v
209	HF⁺	hydrogen fluoride cation	²Π	C_∞v
210	DCl	Hydrochloric acid-d	¹Σ	C_∞v
211	HCl	Hydrogen chloride	¹Σ	C_∞v
212	HCl^-	hydrogen chloride anion	²Σ	C_∞v
213	HCl⁺	hydrogen chloride cation	²Π	C_∞v
214	HBr	hydrogen bromide	¹Σ	C_∞v
215	HBr^-	hydrogen bromide anion	²Σ	C_∞v
216	HBr⁺	hydrogen bromide cation	²Π	C_∞v
217	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
218	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
219	Ne	Neon atom	¹S	K_h
220	Ne	Neon atom
221	Ne^-	Neon atom anion	²S	K_h
222	Ne⁺	Neon atom cation	²P	K_h
223	Ar	Argon atom	¹S	K_h
224	Ar^-	Argon atom anion	²S	K_h
225	Ar⁺	Argon atom cation	²P	K_h
226	Kr	Krypton atom	¹S	K_h
227	Kr⁺	Krypton cation	²P	K_h
228	HeLi⁺	Helium Lithium cation
229	NeH	neon hydrogen	²Σ	C_∞v
230	ArH⁺	Argon hydride cation	¹Σ	C_∞v
231	KrH⁺	Protonated Krypton	¹Σ	C_∞v
232	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
233	Li₂	Lithium diatomic	¹Σ_g	D_∞v
234	NaLi	lithium sodium	¹Σ	C_∞v
235	Na₂	Sodium diatomic	¹Σ_g	D_∞h
236	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
237	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
238	LiBe	Lithium Beryllium	²Σ	C_∞v
239	LiMg	Lithium magnesium	²Σ	C_∞v
240	NaBe	Sodium Beryllium	²Σ	C_∞v
241	NaMg	Sodium Magnesium	²Σ	C_∞v
242	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
243	Be₂	Beryllium diatomic	³Π_g	D_∞h
244	BeMg	Beryllium Magnesium	¹Σ	C_∞v
245	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
246	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
247	LiB	Lithium boride	³Π	C_∞v
248	LiAl	Lithium Aluminum
249	NaAl	Sodium aluminum	¹Σ	C_∞v
250	BeB	Beryllium monoboride	²Π	C_∞v
251	B₂	Boron diatomic	³Σ_g	D_∞h
252	B₂	Boron diatomic	¹Σ_g	D_∞h
253	B₂	Boron diatomic	⁵Σ_u	D_∞h
254	B₂⁺	Boron diatomic cation	²Π	D_∞h
255	BAl	Boron Aluminum	³Σ	C_∞v
256	BGa	Boron Gallium	³Σ	C_∞v
257	AlGa	Aluminum Gallium	³Σ	C_∞v
258	AlGa	Aluminum Gallium	¹Σ	C_∞v
259	Ga₂	Gallium diatomic	³P_iu
260	HBBH	Diborane(2)	³Σ_G	D_∞h
261	LiBH₄	Lithium borohydride	¹A₁	C_3v
262	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
263	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
264	B₂H₆	Diborane	¹A_g	D_2h
265	Al₂H₆	dialane	¹A_G	D_2h
266	Ga₂H₆	digallane	¹A_G	D_2h
267	LiC	Lithium Carbide	⁴Σ	C_∞v
268	BeC	Beryllium Carbide	³Σ^-	C_∞v
269	BeC	Beryllium Carbide
270	CaC	Calcium monocarbide
271	BC	boron monocarbide	⁴Σ^-	C_∞v
272	AlC	Aluminum carbide	⁴Σ	C_∞v
273	BSi	Boron silicide	⁴Σ	C_∞v
274	BSi	Boron silicide	²Σ	C_∞v
275	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
276	C₂	Carbon diatomic	³Σ_g^-
277	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
278	SiC	silicon monocarbide	³Σ	C_∞v
279	SiC	silicon monocarbide	¹Σ	C_∞v
280	Si₂	Silicon diatomic	³Σ_g	D_∞h
281	GeC	Germanium monocarbide	¹Σ	C_∞v
282	GeC	Germanium monocarbide
283	SiGe	Silicon Germanium
284	Ge₂	Germanium diatomic	³Σ_g	D_∞h
285	C₂H	Ethynyl radical	²Σ	C_∞v
286	C₂H^-	Ethynyl anion	¹Σ	C_∞v
287	C₂H₂	Acetylene	¹Σ_g	D_∞h
288	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
289	C₂H₂⁺	acetylene cation
290	CCH₂	vinylidene	³B₂	C_2v
291	H₂CC^-	vinylidene anion
292	HCCH^-	acetylene anion
293	HCCH^-	acetylene anion
294	Si₂H₂	disilyne
295	Si₂H₂	disilyne
296	Si₂H₂	disilyne
297	Si₂H₂	disilyne
298	CH₃Li	methyl lithium	¹A₁	C_3v
299	CH₂BH	methyleneborane	¹A₁	C_2v
300	C₂H₃	vinyl	²A^'	C_s
301	C₂H₃^-	vinyl anion	¹A^'	C_s
302	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
303	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
304	C₂H₄	Ethylene	¹A_g	D_2h
305	C₂H₄^-	Ethylene anion	²A_g	C_2h
306	C₂H₄⁺	Ethylene cation	²B₃	D₂
307	Si₂H₄	Disilene
308	Si₂H₄	Disilene
309	Si₂H₄	Disilene
310	CH₃BH₂	methylborane	¹A^'	C_s
311	C₂H₅	Ethyl radical	²A^'	C_s
312	C₂H₅^-	Ethyl anion	¹A^'	C_s
313	C₂H₆	Ethane	¹A_1g	D_3d
314	C₂H₆	Ethane	¹A₁^'	D_3h
315	C₂H₆⁺	ethane cation	²B_g	C_2h
316	C₂H₆⁺	ethane cation	²A_g	C_i
317	Si₂H₆	disilane	¹E_u	D_3d
318	GeH₃CH₃	methyl germane	¹A₁	C_3v
319	C₂H₇⁺	Ethane, protonated	¹A	C₂
320	LiN	Lithium Nitride	³Σ	C_∞v
321	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
322	LiP	Lithium monophosphide
323	LiP	Lithium monophosphide
324	BeN	Beryllium mononitride	⁴Σ	C_∞v
325	BeN	Beryllium mononitride	²Π	C_∞v
326	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
327	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
328	MgN	Magnesium Nitride
329	MgN	Magnesium Nitride
330	BP	Boron monophosphide	³Π	C_∞v
331	BP	Boron monophosphide	¹Σ	C_∞v
332	AlP	Aluminum monophosphide	³Σ	C_∞v
333	AlP	Aluminum monophosphide	³Π	C_∞v
334	AlP	Aluminum monophosphide	¹Σ	C_∞v
335	GaN	Gallium mononitride	³Π	C_∞v
336	GaN	Gallium mononitride	¹Σ	C_∞v
337	GaP	Gallium monophosphide	³Σ	C_∞v
338	GaP	Gallium monophosphide	¹Σ	C_∞v
339	GaAs	Gallium arsenide	³Π
340	GaAs	Gallium arsenide	¹Σ
341	BN	boron nitride	³Π	C_∞v
342	BN	boron nitride	¹Σ	C_∞v
343	AlN	Aluminum nitride	³Π_i	C_∞v
344	CN	Cyano radical	²Σ	C_∞v
345	CN^-	cyanide anion	¹Σ	C_∞v
346	SiN	Silicon nitride	²Σ	C_∞v
347	SiP	Silicon monophosphide	²Π	C_∞v
348	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
349	N₂	Nitrogen diatomic
350	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
351	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
352	PN	Phosphorus mononitride	¹Σ	C_∞v
353	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
354	AsN	Arsenic mononitride	¹Σ	C_∞v
355	AsP	Arsenic monophosphide	¹Σ	C_∞v
356	As₂	Arsenic diatomic	¹Σ_g	D_∞h
357	HNC	hydrogen isocyanide	¹Σ	C_∞v
358	HCN	Hydrogen cyanide	¹Σ	C_∞v
359	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
360	HNC⁺	hydrogen isocyanide cation
361	HCP	Phosphaethyne	¹Σ	C_∞v
362	HCP⁺	Phosphaethyne cation
363	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
364	LiNH₂	lithium amide
365	HBNH	Boranimine	¹Σ	C_∞v
366	CNH₂	Aminomethylidyne radical	²B₂	C_2v
367	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
368	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
369	HCNH	methyleneazane	²A^'	CS cis
370	HCNH	methyleneazane	²A^'	CS trans
371	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
372	H₂NN	Isodiazene
373	N₂H₂	(E)-diazene	¹A_g	C_2h
374	N₂H₂	(Z)-Diazene	¹A₁	C_2v
375	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
376	CH₂NH	Methanimine	¹A^'	C_s
377	CH₂NH⁺	Methanimine cation
378	CHNH₂	aminomethylene
379	CHNH₂⁺	Aminocarbene cation
380	CH₂PH	Phosphaethene	¹A^'	C_s
381	BH₂NH₂	Boranamine
382	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
383	N₂H₄	Hydrazine	¹A	C₂
384	N₂H₄⁺	hydrazine cation	²A_G	C_2h
385	CH₃NH₂	methyl amine	¹A^'	C_s
386	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
387	CH₃PH₂	Methyl phosphine	¹A^'	C_s
388	SiH₃NH₂	Silane, amino
389	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
390	BH₃PH₃	borane phosphine
391	BH₃NH₃	borane ammonia	¹A₁	C_3v
392	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
393	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
394	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
395	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
396	N₂H₇⁺	ammonia ammonium dimer
397	LiO	lithium oxide	²Σ	C_∞v
398	LiS	Lithium monosulfide	²Π	C_∞v
399	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
400	NaO	sodium monoxide	²Σ	C_∞v
401	NaS	Sodium sulfide	²Π	C_∞v
402	LiSe	Lithium monoselenide
403	BeO	beryllium oxide	¹Σ	C_∞v
404	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
405	CaO	Calcium monoxide	¹Σ	C_∞v
406	CaS	Calcium sulfide	¹Σ	C_∞v
407	ZnO	zinc monoxide	¹Σ	C_∞v
408	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
409	BO	boron monoxide	²Σ	C_∞v
410	ScO	Scandium monoxide	²Σ	C_∞v
411	GaO	Gallium monoxide	²Σ	C_∞v
412	GaS	Gallium monosulfide
413	CO	Carbon monoxide	¹Σ	C_∞v
414	CO	Carbon monoxide	³Π	C_∞v
415	CO^-	carbon monoxide anion	²Π	C_∞v
416	CO⁺	carbon monoxide cation	²Σ	C_∞v
417	CS	carbon monosulfide	¹Σ	C_∞v
418	SiO	Silicon monoxide	¹Σ	C_∞v
419	SiS	silicon monosulfide	¹Σ	C_∞v
420	TiO	Titanium monoxide	³Δ	C_∞v
421	CSe	Carbon monoselenide	¹Σ	C_∞v
422	GeO	Germanium monoxide	¹Σ	C_∞v
423	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
424	GeS	Germanium monosulfide	¹Σ	C_∞v
425	SiSe	Silicon Monoselenide
426	SiSe⁺	Silicon Monoselenide cation
427	GeSe	Germanium monoselenide
428	NO	Nitric oxide	²Π	C_∞v
429	NO^-	nitric oxide anion	³Σ	C_∞v
430	NO⁺	nitric oxide cation	¹Σ	C_∞v
431	NS	Mononitrogen monosulfide	²Π	C_∞v
432	NS^-	nitrogen sulfide anion	³Σ	C_∞v
433	PO	Phosphorus monoxide	²Π	C_∞v
434	PS	phosphorus sulfide	²Σ	C_∞v
435	VO	Vanadium monoxide	⁴Σ^-
436	AsO	Arsenic monoxide	²Π	C_∞v
437	NSe	Nitrogen monoselenide	²Π	C_∞v
438	AsS	Arsenic monosulfide	²Π	C_∞v
439	PSe	Phosphorus monoselenide	²Π	C_∞v
440	AsSe	Arsenic monoselenide	²Π	C_∞v
441	O₂	Oxygen diatomic	³Σ_g	D_∞h
442	O₂	Oxygen diatomic	¹Δ_g	D_∞h
443	O₂^-	oxygen diatomic anion	²Π	D_∞h
444	O₂^--	dioxygen dianion
445	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
446	SO	Sulfur monoxide	³Σ	C_∞v
447	SO	Sulfur monoxide	¹Σ	C_∞v
448	SO⁺	sulfur monoxide cation	²Π	C_∞v
449	S₂	Sulfur diatomic	³Σ_g	D_∞h
450	SeO	Selenium monoxide	³Σ	C_∞v
451	SeS	Selenium monosulfide	³Σ	C_∞v
452	Se₂	Selenium diatomic	³Σ_g	D_∞h
453	LiOH	lithium hydroxide	¹Σ	C_∞v
454	BeOH	beryllium monohydroxide	²A^'	C_s
455	BeOH	beryllium monohydroxide	²Σ	C_∞v
456	HBO	Boron hydride oxide	¹Σ	C_∞v
457	HBS	hydrogen boron sulfide	¹Σ	C_∞v
458	COH	Hydroxymethylidyne
459	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
460	HCO	Formyl radical	²A^'	C_s
461	HCO^-	formyl anion	¹A^'	C_s
462	HCO⁺	Formyl cation	¹Σ	C_∞v
463	HCS	Thioformyl radical	²A^'	C_s
464	HNO	Nitrosyl hydride	¹A^'	C_s
465	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
466	NOH	Hydroxyimidogen	³A^"	C_s
467	NOH⁺	O-protonated nitric oxide	²A^'	C_s
468	HNS	Sulfur imide	¹A^'	C_s
469	HNS^-	Sulfur imide anion	²A	C_s
470	HO₂	Hydroperoxy radical	²A^"	C_s
471	HO₂⁺	Hydroperoxy cation	³A^"	C_s
472	HSO⁺	Sulfur Monoxide, S-protonated
473	SOH	Sulfur Hydroxide
474	SOH⁺	Sulfur Monoxide, protonated
475	HS₂	Thiosulfeno radical	²A^"	C_s
476	H₂CO	Formaldehyde	¹A₁	C_2v
477	H₂CO^-	formaldehyde anion	²A^'	C_s
478	H₂CO^-	formaldehyde anion
479	H₂CO⁺	formaldehyde cation	²B₂	C_2v
480	HOCH	hydroxycarbene	¹A^'	CS trans
481	HOCH	hydroxycarbene	¹A^'	CS cis
482	H₂CS	Thioformaldehyde	¹A₁	C_2v
483	H₂CS^-	thioformaldehyde anion
484	H₂CS^-	thioformaldehyde anion
485	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
486	H₂CSe	Selenoformaldehyde
487	H₂NO	nitroxide	²B₁	C_2v
488	H₂NO	nitroxide	²A^'	C_s
489	H₂O₂	Hydrogen peroxide	¹A	C₂
490	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
491	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
492	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
493	H₂OO	water oxide
494	HOSH	hydrogen thioperoxide
495	H₂S₂	Disulfane	¹A	C₂
496	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
497	H₂Se₂	hydrogen diselenide
498	CH₂OH	Hydroxymethyl radical	²A	C₁
499	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
500	CH₃O^-	methoxy anion	¹A₁	C_3v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

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

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom 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

⁴Σ

C_∞v

AlH

aluminum monohydride

¹Σ

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

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

100

SiH₂

silicon dihydride

¹A₁

C_2v

101

SiH₂

silicon dihydride

³B₁

C_2v

102

GeH₂

germylene

¹A₁

C_2v

103

GeH₂^-

germylene anion

²B₁

C_2v

104

CH₃

Methyl radical

²A₁

D_3h

105

CH₃^-

methyl anion

¹A₁

C_3v

106

CH₃⁺

methyl cation

¹A₁^'

D_3h

107

SiH₃

Silyl radical

²A₁

C_3v

108

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

109

GeH₃

Germyl radical

²A₁

C_3v

110

GeH₃⁺

germyl cation

¹A₁^'

D_3h

111

CD₄

methane-d4

¹A₁

T_d

112

CH₂D₂

methane-d2

¹A₁

C_2v

113

CH₃D

methane-d

¹A₁

C_3v

114

CH₄

Methane

¹A₁

T_d

115

CH₄^-

Methane anion

²A₁

T_d

116

CH₄^-

Methane anion

²A₁

C_3v

117

CHD₃

methane-d3

¹A₁

C_3v

118

SiH₂D₂

silane-d2

119

SiH₄

Silane

¹A₁

T_d

120

GeH₄

Germane

¹A₁

T_d

121

SiH₅⁺

Silane, protonated

122

Nitrogen atom

⁴S

K_h

123

N^-

Nitrogen atom anion

³S

K_h

124

N⁺

Nitrogen atom cation

³P

K_h

125

Phosphorus atom

⁴S

K_h

126

P^-

Phosphorus atom anion

³P

K_h

127

P⁺

Phosphorus atom cation

³P

K_h

128

Vanadium atom

⁴F

K_h

129

V⁺

Vanadium atom cation

⁵D

K_h

130

Arsenic atomic

⁴S

K_h

131

As^-

Arsenic anion

³P

K_h

132

As⁺

Arsenic cation

³P

K_h

133

Imidogen

³Σ^-

C_∞v

134

phosphorus monohydride

³Σ^-

C_∞v

135

AsH

Arsenic monohydride

³Σ

C_∞v

136

AsH

Arsenic monohydride

¹Σ

C_∞v

137

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

138

ND₂

Amidogen-d2

²B₁

C_2v

139

NH₂

Amino radical

²B₁

C_2v

140

NH₂⁺

Amino cation

³B₁

C_2v

141

NH₂⁺

Amino cation

¹A₁

C_2v

142

PH₂

Phosphino radical

²B₁

C_2v

143

AsH₂

Arsenic dihydride

²A₁

C_2v

144

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

145

ND₃

Ammonia-d3

¹A₁

C_3v

146

NH₃

Ammonia

¹A₁

C_3v

147

NH₃^-

Ammonia anion

²A₁

C_3v

148

NH₃⁺

ammonia cation

²A₂^"

D_3h

149

PH₃

Phosphine

¹A₁

C_3v

150

PH₃⁺

Phosphine cation

²A₁

C_3v

151

AsH₃

Arsine

¹A₁

C_3v

152

AsH₃⁺

Arsine cation

²A₁

C_3v

153

AsH₄⁺

Arsonium

154

NH₄

Ammonium radical

155

NH₄⁺

ammonium cation

¹A₁

T_d

156

PH₄

Phosphoranyl radical

157

PH₄⁺

phosphonium cation

158

Oxygen atom

³S

K_h

159

O^-

Oxygen atom anion

²P

K_h

160

O⁺

Oxygen atom cation

⁴S

K_h

161

Sulfur atom

³P

K_h

162

Sulfur atom

163

S^-

Sulfur atom anion

²P

K_h

164

S⁺

Sulfur atom cation

⁴S

K_h

165

Selenium atom

³P

K_h

166

Se^-

Selenium atom anion

²P

K_h

167

Se⁺

Selenium atom cation

⁴S

K_h

168

Hydroxyl-d

²Π

C_∞v

169

Hydroxyl radical

²Π

C_∞v

170

OH^-

hydroxide anion

¹Σ

C_∞v

171

OH⁺

hydoxyl cation

³Σ

C_∞v

172

Mercapto-d

²Π

C_∞v

173

Mercapto radical

²Π

C_∞v

174

HS^-

mercapto anion

¹Σ

C_∞v

175

HS⁺

sulfur monohydride cation

³Σ

C_∞v

176

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

177

HSe

Selenium monohydride

²Π

C_∞v

178

HSe^-

selenium monohydride anion

¹Σ

C_∞v

179

HSe⁺

selenium monohydride cation

³Σ

C_∞v

180

D₂O

Deuterium oxide

¹A₁

C_2v

181

H₂O

Water

¹A₁

C_2v

182

H₂O^-

water anion

²A₁

C_2v

183

H₂O^-

water anion

²A^'

C_s

184

H₂O⁺

water cation

²B₁

C_2v

185

HDO

Water-d1

¹A₁

C_2v

186

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

187

H₂S

Hydrogen sulfide

¹A₁

C_2v

188

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

189

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

190

H₂Se

Hydrogen selenide

¹A₁

C_2v

191

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

192

H₃O⁺

hydronium cation

¹A₁

C_3v

193

H₃S⁺

Sulfonium cation

¹A₁

C_3v

194

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

195

Fluorine atom

²P

K_h

196

F^-

Fluorine atom anion

¹S

K_h

197

F⁺

Fluorine atom cation

³S

K_h

198

F⁺

Fluorine atom cation

¹D

K_h

199

Chlorine atom

²P

K_h

200

Cl^-

Chlorine atom anion

¹S

K_h

201

Cl⁺

Chlorine atom cation

³P

K_h

202

Cl⁺

Chlorine atom cation

¹D

K_h

203

Bromine atom

²P

K_h

204

Br^-

Bromine atom anion

¹S

K_h

205

Br⁺

Bromine atom cation

³P

K_h

206

Hydrofluoric acid-d

¹Σ

C_∞v

207

Hydrogen fluoride

¹Σ

C_∞v

208

HF^-

hydrogen fluoride anion

²Σ

C_∞v

209

HF⁺

hydrogen fluoride cation

²Π

C_∞v

210

DCl

Hydrochloric acid-d

¹Σ

C_∞v

211

HCl

Hydrogen chloride

¹Σ

C_∞v

212

HCl^-

hydrogen chloride anion

²Σ

C_∞v

213

HCl⁺

hydrogen chloride cation

²Π

C_∞v

214

HBr

hydrogen bromide

¹Σ

C_∞v

215

HBr^-

hydrogen bromide anion

²Σ

C_∞v

216

HBr⁺

hydrogen bromide cation

²Π

C_∞v

217

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

218

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

219

Neon atom

¹S

K_h

220

Neon atom

221

Ne^-

Neon atom anion

²S

K_h

222

Ne⁺

Neon atom cation

²P

K_h

223

Argon atom

¹S

K_h

224

Ar^-

Argon atom anion

²S

K_h

225

Ar⁺

Argon atom cation

²P

K_h

226

Krypton atom

¹S

K_h

227

Kr⁺

Krypton cation

²P

K_h

228

HeLi⁺

Helium Lithium cation

229

NeH

neon hydrogen

²Σ

C_∞v

230

ArH⁺

Argon hydride cation

¹Σ

C_∞v

231

KrH⁺

Protonated Krypton

¹Σ

C_∞v

232

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

233

Li₂

Lithium diatomic

¹Σ_g

D_∞v

234

NaLi

lithium sodium

¹Σ

C_∞v

235

Na₂

Sodium diatomic

¹Σ_g

D_∞h

236

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

237

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

238

LiBe

Lithium Beryllium

²Σ

C_∞v

239

LiMg

Lithium magnesium

²Σ

C_∞v

240

NaBe

Sodium Beryllium

²Σ

C_∞v

241

NaMg

Sodium Magnesium

²Σ

C_∞v

242

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

243

Be₂

Beryllium diatomic

³Π_g

D_∞h

244

BeMg

Beryllium Magnesium

¹Σ

C_∞v

245

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

246

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

247

LiB

Lithium boride

³Π

C_∞v

248

LiAl

Lithium Aluminum

249

NaAl

Sodium aluminum

¹Σ

C_∞v

250

BeB

Beryllium monoboride

²Π

C_∞v

251

B₂

Boron diatomic

³Σ_g

D_∞h

252

B₂

Boron diatomic

¹Σ_g

D_∞h

253

B₂

Boron diatomic

⁵Σ_u

D_∞h

254

B₂⁺

Boron diatomic cation

²Π

D_∞h

255

BAl

Boron Aluminum

³Σ

C_∞v

256

BGa

Boron Gallium

³Σ

C_∞v

257

AlGa

Aluminum Gallium

³Σ

C_∞v

258

AlGa

Aluminum Gallium

¹Σ

C_∞v

259

Ga₂

Gallium diatomic

³P_iu

260

HBBH

Diborane(2)

³Σ_G

D_∞h

261

LiBH₄

Lithium borohydride

¹A₁

C_3v

262

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

263

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

264

B₂H₆

Diborane

¹A_g

D_2h

265

Al₂H₆

dialane

¹A_G

D_2h

266

Ga₂H₆

digallane

¹A_G

D_2h

267

LiC

Lithium Carbide

⁴Σ

C_∞v

268

BeC

Beryllium Carbide

³Σ^-

C_∞v

269

BeC

Beryllium Carbide

270

CaC

Calcium monocarbide

271

boron monocarbide

⁴Σ^-

C_∞v

272

AlC

Aluminum carbide

⁴Σ

C_∞v

273

BSi

Boron silicide

⁴Σ

C_∞v

274

BSi

Boron silicide

²Σ

C_∞v

275

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

276

C₂

Carbon diatomic

³Σ_g^-

277

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

278

SiC

silicon monocarbide

³Σ

C_∞v

279

SiC

silicon monocarbide

¹Σ

C_∞v

280

Si₂

Silicon diatomic

³Σ_g

D_∞h

281

GeC

Germanium monocarbide

¹Σ

C_∞v

282

GeC

Germanium monocarbide

283

SiGe

Silicon Germanium

284

Ge₂

Germanium diatomic

³Σ_g

D_∞h

285

C₂H

Ethynyl radical

²Σ

C_∞v

286

C₂H^-

Ethynyl anion

¹Σ

C_∞v

287

C₂H₂

Acetylene

¹Σ_g

D_∞h

288

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

289

C₂H₂⁺

acetylene cation

290

CCH₂

vinylidene

³B₂

C_2v

291

H₂CC^-

vinylidene anion

292

HCCH^-

acetylene anion

293

HCCH^-

acetylene anion

294

Si₂H₂

disilyne

295

Si₂H₂

disilyne

296

Si₂H₂

disilyne

297

Si₂H₂

disilyne

298

CH₃Li

methyl lithium

¹A₁

C_3v

299

CH₂BH

methyleneborane

¹A₁

C_2v

300

C₂H₃

vinyl

²A^'

C_s

301

C₂H₃^-

vinyl anion

¹A^'

C_s

302

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

303

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

304

C₂H₄

Ethylene

¹A_g

D_2h

305

C₂H₄^-

Ethylene anion

²A_g

C_2h

306

C₂H₄⁺

Ethylene cation

²B₃

D₂

307

Si₂H₄

Disilene

308

Si₂H₄

Disilene

309

Si₂H₄

Disilene

310

CH₃BH₂

methylborane

¹A^'

C_s

311

C₂H₅

Ethyl radical

²A^'

C_s

312

C₂H₅^-

Ethyl anion

¹A^'

C_s

313

C₂H₆

Ethane

¹A_1g

D_3d

314

C₂H₆

Ethane

¹A₁^'

D_3h

315

C₂H₆⁺

ethane cation

²B_g

C_2h

316

C₂H₆⁺

ethane cation

²A_g

C_i

317

Si₂H₆

disilane

¹E_u

D_3d

318

GeH₃CH₃

methyl germane

¹A₁

C_3v

319

C₂H₇⁺

Ethane, protonated

¹A

C₂

320

LiN

Lithium Nitride

³Σ

C_∞v

321

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

322

LiP

Lithium monophosphide

323

LiP

Lithium monophosphide

324

BeN

Beryllium mononitride

⁴Σ

C_∞v

325

BeN

Beryllium mononitride

²Π

C_∞v

326

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

327

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

328

MgN

Magnesium Nitride

329

MgN

Magnesium Nitride

330

Boron monophosphide

³Π

C_∞v

331

Boron monophosphide

¹Σ

C_∞v

332

AlP

Aluminum monophosphide

³Σ

C_∞v

333

AlP

Aluminum monophosphide

³Π

C_∞v

334

AlP

Aluminum monophosphide

¹Σ

C_∞v

335

GaN

Gallium mononitride

³Π

C_∞v

336

GaN

Gallium mononitride

¹Σ

C_∞v

337

GaP

Gallium monophosphide

³Σ

C_∞v

338

GaP

Gallium monophosphide

¹Σ

C_∞v

339

GaAs

Gallium arsenide

³Π

340

GaAs

Gallium arsenide

¹Σ

341

boron nitride

³Π

C_∞v

342

boron nitride

¹Σ

C_∞v

343

AlN

Aluminum nitride

³Π_i

C_∞v

344

Cyano radical

²Σ

C_∞v

345

CN^-

cyanide anion

¹Σ

C_∞v

346

SiN

Silicon nitride

²Σ

C_∞v

347

SiP

Silicon monophosphide

²Π

C_∞v

348

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

349

N₂

Nitrogen diatomic

350

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

351

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

352

Phosphorus mononitride

¹Σ

C_∞v

353

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

354

AsN

Arsenic mononitride

¹Σ

C_∞v

355

AsP

Arsenic monophosphide

¹Σ

C_∞v

356

As₂

Arsenic diatomic

¹Σ_g

D_∞h

357

HNC

hydrogen isocyanide

¹Σ

C_∞v

358

HCN

Hydrogen cyanide

¹Σ

C_∞v

359

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

360

HNC⁺

hydrogen isocyanide cation

361

HCP

Phosphaethyne

¹Σ

C_∞v

362

HCP⁺

Phosphaethyne cation

363

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

364

LiNH₂

lithium amide

365

HBNH

Boranimine

¹Σ

C_∞v

366

CNH₂

Aminomethylidyne radical

²B₂

C_2v

367

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

368

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

369

HCNH

methyleneazane

²A^'

CS cis

370

HCNH

methyleneazane

²A^'

CS trans

371

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

372

H₂NN

Isodiazene

373

N₂H₂

(E)-diazene

¹A_g

C_2h

374

N₂H₂

(Z)-Diazene

¹A₁

C_2v

375

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

376

CH₂NH

Methanimine

¹A^'

C_s

377

CH₂NH⁺

Methanimine cation

378

CHNH₂

aminomethylene

379

CHNH₂⁺

Aminocarbene cation

380

CH₂PH

Phosphaethene

¹A^'

C_s

381

BH₂NH₂

Boranamine

382

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

383

N₂H₄

Hydrazine

¹A

C₂

384

N₂H₄⁺

hydrazine cation

²A_G

C_2h

385

CH₃NH₂

methyl amine

¹A^'

C_s

386

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

387

CH₃PH₂

Methyl phosphine

¹A^'

C_s

388

SiH₃NH₂

Silane, amino

389

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

390

BH₃PH₃

borane phosphine

391

BH₃NH₃

borane ammonia

¹A₁

C_3v

392

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

393

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

394

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

395

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

396

N₂H₇⁺

ammonia ammonium dimer

397

LiO

lithium oxide

²Σ

C_∞v

398

LiS

Lithium monosulfide

²Π

C_∞v

399

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

400

NaO

sodium monoxide

²Σ

C_∞v

401

NaS

Sodium sulfide

²Π

C_∞v

402

LiSe

Lithium monoselenide

403

BeO

beryllium oxide

¹Σ

C_∞v

404

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

405

CaO

Calcium monoxide

¹Σ

C_∞v

406

CaS

Calcium sulfide

¹Σ

C_∞v

407

ZnO

zinc monoxide

¹Σ

C_∞v

408

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

409

boron monoxide

²Σ

C_∞v

410

ScO

Scandium monoxide

²Σ

C_∞v

411

GaO

Gallium monoxide

²Σ

C_∞v

412

GaS

Gallium monosulfide

413

Carbon monoxide

¹Σ

C_∞v

414

Carbon monoxide

³Π

C_∞v

415

CO^-

carbon monoxide anion

²Π

C_∞v

416

CO⁺

carbon monoxide cation

²Σ

C_∞v

417

carbon monosulfide

¹Σ

C_∞v

418

SiO

Silicon monoxide

¹Σ

C_∞v

419

SiS

silicon monosulfide

¹Σ

C_∞v

420

TiO

Titanium monoxide

³Δ

C_∞v

421

CSe

Carbon monoselenide

¹Σ

C_∞v

422

GeO

Germanium monoxide

¹Σ

C_∞v

423

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

424

GeS

Germanium monosulfide

¹Σ

C_∞v

425

SiSe

Silicon Monoselenide

426

SiSe⁺

Silicon Monoselenide cation

427

GeSe

Germanium monoselenide

428

Nitric oxide

²Π

C_∞v

429

NO^-

nitric oxide anion

³Σ

C_∞v

430

NO⁺

nitric oxide cation

¹Σ

C_∞v

431

Mononitrogen monosulfide

²Π

C_∞v

432

NS^-

nitrogen sulfide anion

³Σ

C_∞v

433

Phosphorus monoxide

²Π

C_∞v

434

phosphorus sulfide

²Σ

C_∞v

435

Vanadium monoxide

⁴Σ^-

436

AsO

Arsenic monoxide

²Π

C_∞v

437

NSe

Nitrogen monoselenide

²Π

C_∞v

438

AsS

Arsenic monosulfide

²Π

C_∞v

439

PSe

Phosphorus monoselenide

²Π

C_∞v

440

AsSe

Arsenic monoselenide

²Π

C_∞v

441

O₂

Oxygen diatomic

³Σ_g

D_∞h

442

O₂

Oxygen diatomic

¹Δ_g

D_∞h

443

O₂^-

oxygen diatomic anion

²Π

D_∞h

444

O₂^--

dioxygen dianion

445

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

446

Sulfur monoxide

³Σ

C_∞v

447

Sulfur monoxide

¹Σ

C_∞v

448

SO⁺

sulfur monoxide cation

²Π

C_∞v

449

S₂

Sulfur diatomic

³Σ_g

D_∞h

450

SeO

Selenium monoxide

³Σ

C_∞v

451

SeS

Selenium monosulfide

³Σ

C_∞v

452

Se₂

Selenium diatomic

³Σ_g

D_∞h

453

LiOH

lithium hydroxide

¹Σ

C_∞v

454

BeOH

beryllium monohydroxide

²A^'

C_s

455

BeOH

beryllium monohydroxide

²Σ

C_∞v

456

HBO

Boron hydride oxide

¹Σ

C_∞v

457

HBS

hydrogen boron sulfide

¹Σ

C_∞v

458

COH

Hydroxymethylidyne

459

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

460

HCO

Formyl radical

²A^'

C_s

461

HCO^-

formyl anion

¹A^'

C_s

462

HCO⁺

Formyl cation

¹Σ

C_∞v

463

HCS

Thioformyl radical

²A^'

C_s

464

HNO

Nitrosyl hydride

¹A^'

C_s

465

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

466

NOH

Hydroxyimidogen

³A^"

C_s

467

NOH⁺

O-protonated nitric oxide

²A^'

C_s

468

HNS

Sulfur imide

¹A^'

C_s

469

HNS^-

Sulfur imide anion

²A

C_s

470

HO₂

Hydroperoxy radical

²A^"

C_s

471

HO₂⁺

Hydroperoxy cation

³A^"

C_s

472

HSO⁺

Sulfur Monoxide, S-protonated

473

SOH

Sulfur Hydroxide

474

SOH⁺

Sulfur Monoxide, protonated

475

HS₂

Thiosulfeno radical

²A^"

C_s

476

H₂CO

Formaldehyde

¹A₁

C_2v

477

H₂CO^-

formaldehyde anion

²A^'

C_s

478

H₂CO^-

formaldehyde anion

479

H₂CO⁺

formaldehyde cation

²B₂

C_2v

480

HOCH

hydroxycarbene

¹A^'

CS trans

481

HOCH

hydroxycarbene

¹A^'

CS cis

482

H₂CS

Thioformaldehyde

¹A₁

C_2v

483

H₂CS^-

thioformaldehyde anion

484

H₂CS^-

thioformaldehyde anion

485

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

486

H₂CSe

Selenoformaldehyde

487

H₂NO

nitroxide

²B₁

C_2v

488

H₂NO

nitroxide

²A^'

C_s

489

H₂O₂

Hydrogen peroxide

¹A

C₂

490

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

491

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

492

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

493

H₂OO

water oxide

494

HOSH

hydrogen thioperoxide

495

H₂S₂

Disulfane

¹A

C₂

496

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

497

H₂Se₂

hydrogen diselenide

498

CH₂OH

Hydroxymethyl radical

²A

C₁

499

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

500

CH₃O^-

methoxy anion

¹A₁

C_3v

501

CH₃O⁺

Methoxy cation

³A₁

C_3v

502

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

503

NH₂OH

hydroxylamine

¹A^'

C_s

504

NH₂OH⁺

Hydroxylamine cation

505

NH₃O

Ammonia Oxide

¹A₁

C_3v

506

H₂POH

Phosphinous acid

¹A₁^'

CS trans

507

H₂POH

Phosphinous acid

¹A₁^'

CS cis

508

H₃PO

Phosphine oxide

¹A₁

C_3v

509

NH₂SH

Thiohydroxylamine

510

NH₂SH

Thiohydroxylamine

511

NH₃S

sulfidoazane

512

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

513

CH₃OH

Methyl alcohol

¹A^'

C_s

514

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

515

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

516

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

517

CH₃OH⁺

Methyl alcohol cation

²A

C₁

518

CH₃SH

Methanethiol

¹A^'

C_s

519

CH₃SH⁺

Methanethiol cation

²A^"

C_s

520

SiH₃OH

silanol

521

CH₃SeH

Methane selenol

¹A^'

C_s

522

NH₂OH₂⁺

protonated hydroxylamine

523

NH₃OH⁺

N-protonated hydroxylamine

524

H₂OH₂O

water dimer

¹A^'

C_s

525

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

526

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

527

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

528

LiF

lithium fluoride

¹Σ

C_∞v

529

LiCl

lithium chloride

¹Σ

C_∞v

530

NaF

sodium fluoride

¹Σ

C_∞v

531

NaF⁺

sodium fluoride cation

²Σ

C_∞v

532

NaCl

Sodium Chloride

¹Σ

C_∞v

533

LiBr

Lithium Bromide

¹Σ

C_∞v

534

LiF⁺

lithium fluoride cation

²Π

C_∞v

535

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

536

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

537

TiCl

Titanium Monochloride

⁴Σ

C_∞v

538

ZnF

Zinc monofluoride

²Σ

C_∞v

539

CaBr

Calcium monobromide

540

Boron monofluoride

¹Σ

C_∞v

541

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

542

AlCl

Aluminum monochloride

¹Σ

C_∞v

543

ScF

Scandium monofluoride

¹Σ

C_∞v

544

BBr

Boron monobromide

¹Σ

C_∞v

545

GaF

Gallium monofluoride

¹Σ

C_∞v

546

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

547

AlBr

Aluminum monobromide

548

GaCl

Gallium monochloride

¹Σ_G

C_∞v

549

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

550

GaBr

Gallium monobromide

551

Fluoromethylidyne

²Π

C_∞v

552

SiF

silicon monofluoride

²Π

C_∞v

553

SiF^-

silicon monofluoride anion

³Σ

C_∞v

554

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

555

SiCl

Clorosilylidyne

²Π

C_∞v

556

CBr

Carbon monobromide

²Π

C_∞v

557

GeF

Germanium monofluoride

²Π

C_∞v

558

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

559

GeCl

Germanium monochloride

²Π

C_∞v

560

GeCl⁺

Germanium monochloride cation

561

SiBr

Silicon monobromide

²Π

C_∞v

562

SiBr⁺

Silicon monobromide cation

563

NCl

nitrogen monochloride

³Σ

C_∞v

564

AsF

Arsenic monofluoride

³Σ

C_∞v

565

AsF

Arsenic monofluoride

¹Δ

C_∞v

566

NBr

nitrogen monobromide

³Σ^-

C_∞v

567

AsCl

Arsenic monochloride

³Σ

C_∞v

568

PBr

Phosphorus monobromide

569

Oxygen monofluoride

²Π

C_∞v

570

ClO

Monochlorine monoxide

²Π

C_∞v

571

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

572

Monosulfur monofluoride

²Π

C_∞v

573

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

574

SCl

sulfur monochloride

²Π

C_∞v

575

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

576

BrO

Bromine monoxide

²Π

C_∞v

577

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

578

BrO⁺

Bromine monoxide cation

579

SeF

Selenium monofluoride

²Π

C_∞v

580

SBr

Sulfur monobromide radical

581

SBr⁺

Sulfur monobromide cation

582

SeCl

Selenium monochloride

²Π

C_∞v

583

SeBr

Selenium monobromide

584

BrCl

Bromine monochloride

¹Σ

C_∞v

585

F₂

Fluorine diatomic

¹Σ_g

D_∞h

586

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

587

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

588

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

589

ClF⁺

clorine monofluoride cation

²Π

C_∞v

590

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

591

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

592

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

593

BrF

Bromine monofluoride

¹Σ

C_∞v

594

Br₂

Bromine diatomic

¹Σ_g

D_∞h

595

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

596

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

597

HCF

Fluoromethylene

¹A^'

C_s

598

HCF

Fluoromethylene

³A^"

C_s

599

HCCl

Chloromethylene

¹A^'

C_s

600

HCCl

Chloromethylene

³A^"

C_s

601

HSiF

fluorosilylene

602

HSiCl

Chlorosilylene

603

HSiBr

monobromosilylene

604

CHBr

bromomethylene

¹A^'

C_s

605

CHBr

bromomethylene

³A^"

C_s

606

HOF

Hypofluorous acid

¹A^'

C_s

607

HOCl

hypochlorous acid

¹A^'

C_s

608

HOCl⁺

hypochlorous acid cation

609

HOBr

Hypobromous acid

¹A^'

C_s

610

HOBr⁺

Hypobromous acid cation

²A^"

C_s

611

F₂H⁺

Fluorine, protonated

¹A^'

C_s

612

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

613

ClFH⁺

Chlorine fluoride, F-protonated

614

FClH⁺

Chlorine fluoride, Cl-protonated

615

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

616

CH₂Br

bromomethyl radical

²A^'

C_s

617

CH₂Br

bromomethyl radical

618

CH₂F

fluoromethyl radical

²A

C_s

619

CH₂F⁺

fluoromethyl cation

620

CH₂Cl⁺

chloromethyl cation

621

CH₂Cl

chloromethyl radical

²A^'

C_s

622

CH₂Cl

chloromethyl radical

²B₁

C_2v

623

NH₂Cl

chloramine

¹A^'

C_s

624

CH₃F⁺

methyl fluoride cation

625

CD₃F

methylfluoride-d3

¹A₁

C_3v

626

CH₃F

Methyl fluoride

¹A₁

C_3v

627

CD₃Cl

methyl chloride d3

¹A₁

C_3v

628

CH₃Cl

Methyl chloride

¹A₁

C_3v

629

CH₃Cl⁺

Methyl chloride cation

630

SiH₃F

monofluorosilane

¹A₁

C_3v

631

SiH₃Cl

chlorosilane

¹A₁

C₁

632

CH₃Br

methyl bromide

¹A₁

C_3v

633

GeH₃F

monofluorogermane

634

GeH₃Cl

monochlorogermane

635

SiH₃Br

bromosilane

¹A₁

C_3v

636

NH₃Cl⁺

protonated monochloroammonia

637

CH₃ClH⁺

methyl chloride, protonated

638

NH₄Cl

Ammonium chloride

639

LiNe⁺

Lithium Neon cation

640

Ne₂

Neon diatomic

¹Σ_g

D_∞h

641

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

642

Ar₂

Argon diatomic

¹S_g

D_∞h

643

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

644

Li₃

Lithium trimer

²B₂

C_2v

645

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

646

C₃

carbon trimer

¹Σ_g

D_∞h

647

C₃

carbon trimer

¹A₁

C_2v

648

SiC₂

Silicon dicarbide

649

C₃H₃

cyclopropenyl radical

²A^'

C_s

650

C₃H₄

cyclopropene

¹A₁

C_2v

651

CH₂CCH₂

allene

¹A₁

D_2d

652

CH₃CCH

propyne

¹A^'

C_3v

653

C₃H₅

Allyl radical

²A₂

C_2v

654

C₃H₅

Allyl radical

²A^"

C_s

655

C₃H₅⁺

Allyl cation

¹A₁

C_2v

656

CH₃CHCH

1-propenyl radical

²A^'

C_s

657

C₃H₆

Cyclopropane

¹A₁^'

D_3h

658

CH₂CHCH₃

Propene

¹A^'

C_s

659

C₃H₇

n-Propyl radical

²A^"

C₁

660

C₃H₇⁺

cyclopropane, protonated

661

CH₃CHCH₃

Isopropyl radical

²A

C₂

662

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

663

C₃H₈

Propane

¹A₁

C_2v

664

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

665

Si₃H₈

trisilane

666

LiCN

lithium cyanide

¹Σ

C*V LiCN

667

LiCN

lithium cyanide

¹A^'

C_s

668

LiCN

lithium cyanide

¹Σ

C*V LiNC

669

NaCN

Sodium Cyanide

¹Σ

C_∞v

670

NaCN

Sodium Cyanide

¹A

C_s

671

NaCN

Sodium Cyanide

¹Σ

C_∞v

672

ZnCN

Zinc monocyanide

²Σ

C_∞v

673

ZnNC

Zinc isocyanide

²Σ

C_∞v

674

AlCN

Aluminum monocyanide

675

AlNC

Aluminum isocyanide

676

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

677

CNN

Diazocarbene

678

NCN

Cyanoimidogen

³Σ_g

D_∞h

679

NCN

Cyanoimidogen

¹Σ_g

D_∞h

680

N₃

azide radical

²Π_g

D_∞h

681

N₃⁺

azide cation

³Σ

C_∞v

682

HCCN

cyanomethylene

³A^"

C_s

683

HCCN

cyanomethylene

³Σ

C_∞v

684

HCCN

cyanomethylene

685

HN₃

hydrogen azide

¹A^'

C_s

686

HN₃⁺

Hydrazoic acid cation

687

HNCNH

diiminomethane

¹A

C₂

688

NH₂CN

cyanamide

¹A₁

C_2v

689

HNNNH⁺

1,2-Triazadienium

690

NH₂NN⁺

hydrazoic acid, protonated

691

CH₃CN

Acetonitrile

¹A₁

C_3v

692

CH₃CN^-

acetonitrile anion

²E

C_3v

693

CH₃CN^-

acetonitrile anion

²A^'

C_s

694

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

695

CH₃NC

methyl isocyanide

¹A₁

C_3v

696

CHNCH₂

2H-Azirine

697

CHNHCH

1H-Azirine

698

H₂CCNH

Ethenimine

699

H₂CNCH

methyleneaminomethylene

700

HCCNH₂

Ethynamine

701

HCNCH₂⁺

2H-Azirine cation

702

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

703

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

704

NH₂CNH⁺

cyanamide, cn protonated

705

NH₃CN⁺

cyanamide, amine protonated

706

CH₂CHNH

vinylazine

²A^"

CS cis

707

CH₂CHNH

vinylazine

²A^"

CS trans

708

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

709

CH₃CHNH

ethanimine

¹A^'

CS NH down

710

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

711

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

712

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

713

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

714

CH₃CH₂NH₂

Ethylamine

715

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

716

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

717

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

718

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

719

Li₂O

dilithium oxide

¹Σ_g

D_∞h

720

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

721

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

722

Li₂S

dilithium sulfide

¹A₁

C_2v

723

Na₂O

disodium monoxide

¹Σ_g

Linear

724

Na₂O

disodium monoxide

¹A₁

C_2v

725

Na₂S

Sodium sulfide

726

Na₂S

Sodium sulfide

727

LiO₂

Lithium dioxide

728

NaO₂

Sodium superoxide

729

CCO

Dicarbon monoxide

³Σ

C_∞v

730

CCO

Dicarbon monoxide

¹Π

C_∞v

731

NCO

isocyanato radical

²Π

C_∞v

732

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

733

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

734

N₂O

Nitrous oxide

¹Σ

C_∞v

735

N₂O^-

Nitrous oxide anion

²A^'

C_s

736

NNS

Nitrogen sulfide

¹Σ

C_∞v

737

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

738

CO₂

Carbon dioxide

¹Σ_g

D_∞h

739

CO₂^-

Carbon dioxide anion

²A₁

C_2v

740

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

741

OCS

Carbonyl sulfide

¹Σ

C_∞v

742

CS₂

Carbon disulfide

¹Σ_g

D_∞h

743

CS₂^-

Carbon disulfide anion

²A₁

C_2v

744

TiO₂

Titanium dioxide

¹A₁

C_2v

745

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

746

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

747

OCSe

Carbonyl selenide

¹Σ

C_∞v

748

SCSe

Carbon sulfide selenide

749

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

750

CSe₂

Carbon diselenide

¹A₁

D_∞h

751

NO₂

Nitrogen dioxide

²A₁

C_2v

752

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

753

NSO

sulfinyl amidogen

754

SNO

Nitrogen oxide sulfide

755

AsO₂

Aresenic dioxide

²A₁

C_2v

756

O₃

Ozone

¹A₁

C_s

757

SO₂

Sulfur dioxide

¹A₁

C_2v

758

SSO

Disulfur monoxide

¹A^'

C_s

759

S₃

Sulfur trimer

¹A₁

C_2v

760

S₃

Sulfur trimer

761

S₃^-

Sulfur trimer anion

²B₁

C_2v

762

S₃⁺

Sulfur trimer cation

²B₂

C_2v

763

SeO₂

Selenium dioxide

¹A₁

C_2v

764

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

765

HCCO

ketenyl radical

²Π

C_∞v

766

HCCO

ketenyl radical

²A^"

C_s

767

HCNO

fulminic acid

¹Σ

C_∞v

768

HCNO

fulminic acid

¹A^'

C_s

769

HNCS

Isothiocyanic acid

770

HNCS

Isothiocyanic acid

771

HSCN

thiocyanic acid

¹A^'

C_s

772

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

773

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

774

HCOO

formate neutral radical

²A^'

C_s

775

HOCO

Hydrocarboxyl radical

¹A^'

cis

776

HOCO

Hydrocarboxyl radical

¹A^'

trans

777

O₃H⁺

protonated ozone

¹A^'

C_s

778

O₃H⁺

protonated ozone

779

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

780

C₂H₂O

Oxirene

¹A₁

C_2v

781

CH₂CO

Ketene

¹A₁

C_2v

782

HCCOH

ethynol

¹A^'

C_s

783

CH₂CS

Thioketene

784

Be(OH)₂

Beryllium hydroxide

785

Be(OH)₂

Beryllium hydroxide

786

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

787

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

788

NH₂NO

Nitrosamide

¹A

C₁

789

CH₂O₂

Dioxirane

¹A₁

C_2v

790

H₂COO

Dioxymethyl radical

²A^'

C_s

791

H₂COO⁺

dioxymethyl cation

²A^'

C_s

792

HCOOH

Formic acid

¹A^'

C_s

793

HCOOH

Formic acid

794

H₂O₃

Hydrogen trioxide

¹A

C₂

795

HSSSH

trisulfane

¹A

C₂

796

HSSSH

trisulfane

¹A^'

C_s

797

NaOCH₃

Sodium methoxide

¹A₁

C_3v

798

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

799

BH₃CO

Borane carbonyl

¹A₁

C_3v

800

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

801

CH₂COH⁺

ketene, protonated

802

CH₂NOH

formaldoxime

¹A^'

C_s

803

CH₃NO

nitrosomethane

¹A^'

C_s

804

CHONH₂

formamide

¹A^'

Planar

805

CHONH₂

formamide

¹A

Non-Planar

806

CNOH₃

1,2-oxaziridine

¹A

C₁

807

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

808

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

809

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

810

CHSNH₂

thioformamide

811

NHCHSH

Methanimidothioic acid

812

CH₂OOH

CH2OOH radical

²A

C₁

813

C₂H₄O

Ethylene oxide

¹A₁

C_2v

814

C₂H₄O⁺

ethylene oxide cation

815

CH₃CHO

Acetaldehyde

¹A^'

C_s

816

CH₃CHO⁺

acetaldehyde cation

817

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

818

C₂H₄S

Thiirane

¹A₁

C_2v

819

CH₂CHSH

Ethenethiol

820

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

821

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

822

NH₂CHOH⁺

Formamide, O-protonated

823

CH₂(OH)₂

methanediol

¹A

C₂

824

CH₃SSH

Hydrogen methyl disulfide

825

HSCH₂SH

Methanedithiol

826

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

827

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

828

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

829

CH₃CH₂O

Ethoxy radical

²A^'

C_s

830

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

831

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

832

CH₃OCH₂

methoxymethyl radical

²A

C₁

833

NH₂CH₂OH

aminomethanol

834

CH₃CH₂OH

Ethanol

¹A^'

C_s

835

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

836

CH₃CH₂SH

ethanethiol

¹A^'

C_s

837

CH₃CH₂SH

ethanethiol

¹A

C₁

838

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

839

CH₃SCH₃⁺

dimethyl sulfide cation

840

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

841

CuF₂

Copper difluoride

²Π_g

D_∞h

842

CNF

iso cyanogen fluoride

¹Σ

C_∞v

843

FCN

Cyanogen fluoride

¹Σ

C_∞v

844

ClCN

chlorocyanogen

¹Σ

C_∞v

845

BrCN

Cyanogen bromide

¹Σ

C_∞v

846

FBO

Boron monofluoride monoxide

847

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

848

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

849

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

850

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

851

BeBr₂

Beryllium bromide

852

CaBr₂

Calcium dibromide

853

FCO

Carbonyl fluoride

²A^'

C_s

854

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

855

ClCO

carbonyl monochloride

²A^'

C_s

856

BF₂

Boron difluoride radical

²A₁

C_2v

857

FNO

Nitrosyl fluoride

¹A^'

C_s

858

ClNO

Nitrosyl chloride

¹A^'

C_s

859

FNS

Thionitrosyl fluoride

¹A^'

C_s

860

FSN

Thiazyl fluoride

¹A^'

C_s

861

OPCl

Phosphorus oxychloride

862

BrNO

Nitrosyl bromide

¹A^'

C_s

863

CF₂

Difluoromethylene

¹A₁

D_∞h

864

CF₂

Difluoromethylene

³B₁

C_2v

865

CFCl

chlorofluoromethylene

¹A^'

C_s

866

SiF₂

Silicon difluoride

¹A₁

C_2v

867

SiF₂

Silicon difluoride

³B₁

C_2v

868

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

869

CCl₂^-

dichloromethylene anion

²B₁

C_2v

870

GeF₂

Germanium difluoride

¹A₁

C_2v

871

GeCl₂

Germanium dichloride

¹A₁

C_2v

872

CBr₂

dibromomethylene

¹A₁

C_2v

873

CBr₂

dibromomethylene

³B₁

C_2v

874

FOO⁺

Fluorine dioxide cation

875

OClO

Chlorine dioxide

²B₁

D_∞h

876

OClO^-

Chlorine dioxide anion

¹A^'

C_s

877

ClSO

Sulfur chloride oxide

²A^"

C_s

878

BrOO

Bromine dioxide

879

OBrO

Bromine dioxide radical

²B₁

C_2v

880

PF₂

Phosphorus difluoride

881

PF₂⁺

Phosphorus difluoride cation

882

FClO

chlorosyl fluoride

¹A^'

C_s

883

F₂O

Difluorine monoxide

¹A₁

C_2v

884

ClOF

Chlorine hypofluorite

¹A^'

C_s

885

SF₂

sulfur difluoride

¹A₁

C_2v

886

SF₂^-

sulfur difluoride anion

²A^'

C_s

887

SCl₂

Sulfur dichloride

¹A₁

C_2v

888

SeF₂

Selenium difluoride

889

BrOCl

Bromine hypochlorite

¹A^'

C_s

890

SeCl₂

Selenium Dichloride

891

SBr₂

Sulfur dibromide

892

SeBr₂

Selenium dibromide

893

BrOBr

Bromine oxide

¹A₁

C_2v

894

F₃^-

trifluoride anion

¹Σ_g

D_∞h

895

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

896

Br₃^-

tribromide anion

897

SFCl

Sulfur chloride fluoride

898

HCCF

Fluoroacetylene

¹Σ

C_∞v

899

HCCCl

Chloroacetylene

¹Σ

C_∞v

900

HCCBr

bromoacetylene

¹Σ

C_∞v

901

HFCO

formyl fluoride

¹A^'

C_s

902

HFCO⁺

formyl fluoride cation

²A^'

C_s

903

COHCl

Formyl chloride

¹A^'

C_s

904

COHBr

Formyl bromide

¹A^'

C_s

905

CHCl₂

dichloromethyl radical

²B₁

C_2v

906

CHCl₂

dichloromethyl radical

²A^'

C_s

907

CHF₂

difluoromethyl radical

²A

C_s

908

CHF₂⁺

difluoromethyl cation

909

CHFCl

Chlorofluoromethyl radical

910

CHFCl⁺

Chlorofluoromethyl cation

911

CHCl₂⁺

dichloromethyl cation

912

CHBr₂

dibromomethyl radical

913

HOClO

Chlorous acid

¹A

C₁

914

NHF₂

difluoramine

915

NHCl₂

dichloroamine

916

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

917

CH₂FCl

fluorochloromethane

¹A^'

C_s

918

SiH₂F₂

difluorosilane

919

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

920

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

921

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

922

CH₂Br₂

dibromomethane

¹A₁

C_2v

923

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

924

CH₃MgBr

Methyl Magnesium Bromide

925

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

926

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

927

C₂H₃Br

vinyl bromide

¹A^'

C_s

928

CH₂FOH

fluoromethanol

929

CH₃OCl

methyl hypochlorite

¹A^'

C_s

930

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

931

CHClCH₃

1-chloroethyl radical

²A

C₁

932

C₂H₅F

fluoroethane

¹A^'

C_s

933

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

934

C₂H₅Br

Ethyl bromide

¹A^'

C_s

935

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

936

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

937

C₄

Carbon tetramer

³Σ_g

D_∞h

938

C₄

Carbon tetramer

939

C₄H₂

Diacetylene

¹Σ_g

D_∞h

940

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

941

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

942

C₄H₄

cyclobutadiene

¹A_g

D_2h

943

C₄H₄

Tetrahedrane

944

C₄H₆

1-Methylcyclopropene

¹A

C₁

945

C₄H₆

Cyclobutene

¹A₁

C_2v

946

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

947

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

948

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

949

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

950

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

951

C₄H₈

methylcyclopropane

¹A^'

C_s

952

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

953

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

954

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

955

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

956

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

957

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

958

Li₃N

trilithium nitride

¹A^'

D_3h

959

Li₃N

trilithium nitride

¹A₁

C_3v

960

C₂N₂

Cyanogen

¹Σ_g

D_∞h

961

As₄

Arsenic tetramer

¹A₁

T_d

962

HCCCN

Cyanoacetylene

¹Σ

C_∞v

963

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

964

H₂CNCN

cyanamide, methylene

965

HNCCNH

Ethenediimine

966

C₃H₃N

acrylonitrile

¹A^'

C_s

967

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

968

CH₃N₃

methyl azide

¹A^'

C_s

969

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

970

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

971

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

972

C₂H₅CN

ethyl cyanide

¹A^'

C_s

973

CH₅N₃

Guanidine

¹A

C₁

974

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

975

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

976

H₂NCHCHNH₂

diaminoethylene

977

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

978

CH₆N₃⁺

guanidinium

¹A₁

D₃

979

C₃H₇N

Cyclopropylamine

¹A^'

C₁

980

CH₇N₃

triaminomethane

981

C₄H₈

cyclobutane

¹A₁

D_2d

982

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

983

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

984

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

985

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

986

N(SiH₃)₃

trisilylamine

987

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

988

(CH₃)₃NH⁺

protonated trimethyl amine

989

Na₂O₂

disodium dioxide

990

C₃O

Tricarbon monoxide

¹Σ

C_∞v

991

C₃O

Tricarbon monoxide

³A^'

C_s

992

ONNO

NO dimer

¹A_g

trans C2H

993

ONNO

NO dimer

¹A₁

cis C2V

994

S₂N₂

Disulfur dinitride

¹A_G

D_2h

995

CS₃^--

Carbonotrithioate

996

NO₃^-

nitrate anion

¹A₁^'

D_3h

997

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

998

SO₃

Sulfur trioxide

¹A₁^'

D_3h

999

SO₃^--

Sulfate dianion

1000

SeO₃

selenium trioxide

¹A₁^'

D_3h

1001

S₄

Sulfur tetramer

1002

S₄

Sulfur tetramer

1003

S₄

Sulfur tetramer

1004

HNO₃

Nitric acid

¹A^'

C_s

1005

HSO₃

Hydroxysulfonyl radical

²A

C₁

1006

NH₂NO₂

nitramide

¹A^'

C_s

1007

C₃H₂O

Propadienal

1008

C₃H₂O

Propadienal

1009

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1010

H₂CO₃

Carbonic acid

¹A₁

C_2v

1011

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1012

H₂SO₃

Sulfurous acid

¹A^'

C_s

1013

CH₃NCO

methylisocyante

1014

HOCH₂CN

cyanomethanol

1015

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1016

CH₃ONO

Methyl nitrite

¹A^'

C₁

1017

NH₂COOH

Carbamic acid

¹A^'

C_s

1018

NH₂COOH

Carbamic acid

¹A

C₁

1019

H₃AlO₃

Aluminum hydroxide

1020

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1021

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1022

CH₂CHCHO

Acrolein

¹A^'

C_s

1023

CH₂CHCHO

Acrolein

1024

NH₂CONH₂

Urea

¹A

C₂

1025

NH₂CONH₂

Urea

¹A₁

C_2v

1026

CH₃COOH

Acetic acid

¹A^'

C_s

1027

CH₃OCHO

methyl formate

¹A^'

C_s

1028

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1029

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1030

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1031

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1032

CH₂C(OH)NH₂

1-amino vinyl alchohol

1033

CH₃C(OH)=NH

Ethaninidic acid

1034

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1035

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1036

CH₃CONH₂

Acetamide

¹A^'

C₁

1037

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1038

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1039

CH₃CSNH₂

Ethanethioamide

1040

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1041

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1042

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1043

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1044

C₃H₅OH

Cyclopropanol

¹A

C₁

1045

C₃H₆O

2-Propen-1-ol

¹A

C₁

1046

C₃H₆O

Acetone enol

¹A^'

C_s

1047

C₃H₆O

Oxetane

¹A₁

C_2v

1048

C₃H₆O

Oxetane

¹A^'

C_s

1049

C₃H₆O

Propylene oxide

¹A

C₁

1050

CH₃CH₂CHO

Propanal

¹A^'

C_s

1051

CH₃COCH₃^-

acetone anion

²A^'

C_s

1052

C₃H₆S

Thietane

¹A^'

C_s

1053

C₃H₆S

Thiirane, methyl-

¹A

C₁

1054

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1055

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1056

C₃H₇OH

1-Propanol

¹A^'

C_s

1057

C₃H₇OH

1-Propanol

1058

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1059

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1060

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1061

FNO₂

Nitryl fluoride

¹A₁

C_2v

1062

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1063

ClNO₂

Nitryl chloride

¹A₁

C_2v

1064

ClONO

chlorine nitrite

¹A^'

CS cis

1065

BrONO

Bromine nitrite

¹A^'

CS trans

1066

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1067

CF₂O

Carbonic difluoride

¹A₁

C_2v

1068

CF₂O⁺

Carbonic difluoride cation

1069

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1070

CCl₂O

Phosgene

¹A₁

C_2v

1071

Cl₂CS

Thiophosgene

¹A₁

C_2v

1072

COBr₂

Carbonic dibromide

¹A₁

C_2v

1073

BF₃

Borane, trifluoro-

¹A^'

D_3h

1074

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1075

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1076

BF₃⁺

boron trifluoride cation

1077

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1078

BClF₂

Chlorodifluoroborane

1079

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1080

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1081

BCl₃⁺

Boron Trichloride cation

1082

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1083

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1084

BBr₃

Boron tribromide

¹A₁^'

D_3h

1085

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1086

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1087

CF₂Cl

difluorochloromethyl radical

1088

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1089

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1090

CFCl₂

dichlorofluoromethyl radical

1091

CBr₃

tribromomethyl radical

1092

FOOF

Perfluoroperoxide

¹A

C₂

1093

ClO₂F

Chloryl fluoride

¹A^'

C_s

1094

F₂SO

Thionyl Fluoride

¹A^'

C_s

1095

ClOOCl

Dichlorine dioxide

¹A

C₂

1096

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1097

SOCl₂

thionyl chloride

¹A^'

C_s

1098

SSCl₂

Thiothionyl chloride

1099

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1100

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1101

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1102

NCl₃

nitrogen trichloride

¹A₁

C_3v

1103

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1104

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1105

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1106

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1107

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1108

SF₃

Sulfur trifluoride

²A^'

C_s

1109

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1110

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1111

HClO₃

Chloric Acid

¹A^'

C_s

1112

HClO₃

Chloric Acid

¹A

C₁

1113

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1114

SiHF₃

trifluorosilane

1115

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1116

CDCl₃

trichloromethane-d

¹A₁

C_3v

1117

CHCl₃

Chloroform

¹A₁

C_3v

1118

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1119

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1120

CHFClBr

fluorochlorobromomethane

¹A

C₁

1121

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1122

CHBr₂F

dibromofluoromethane

1123

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1124

CHBr₃

bromoform

¹A₁

C_3v

1125

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1126

AsF₃H⁺

Arsenic trifluoride, protonated

1127

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1128

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1129

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1130

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1131

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1132

CHClCHCl

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

¹A₁

C_2v

1133

CHBrCHBr

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

1134

CHBrCHBr

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

1135

CH₃COF

Acetyl fluoride

¹A^'

NULL

1136

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1137

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1138

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1139

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1140

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1141

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1142

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1143

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1144

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1145

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1146

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1147

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1148

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1149

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1150

CH₂CHCH₂F

Allyl Fluoride

1151

CH₂CHCH₂F

Allyl Fluoride

1152

CH₃CHCHF

trans-1-Fluoro-1-propene

1153

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1154

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1155

CH₂FCH₂OH

2-fluoroethanol

1156

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1157

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1158

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1159

CH₂FCH₂CH₃

1-Fluoropropane

1160

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1161

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1162

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1163

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1164

B₅H₉

pentaborane9

1165

C₅H₄

pentatetraene

1166

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1167

C₅H₆

Propellane

¹A₁

D_3h

1168

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1169

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1170

C₅H₈

Bicyclo[1.1.1]pentane

1171

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1172

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1173

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1174

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1175

C₄H₄N

pyrrolide radical

²A₂

C_2v

1176

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1177

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1178

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1179

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1180

C₄H₅N

Pyrrole

¹A₁

C_2v

1181

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1182

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1183

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1184

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1185

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1186

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1187

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1188

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1189

B₂O₃

diboron trioxide

1190

B₂O₃

diboron trioxide

1191

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1192

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1193

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1194

HOONO₂

peroxy nitric acid

¹A

C₁

1195

HSO₄^-

bisulfate anion

¹A^'

C_s

1196

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1197

CHOOCHO

diformyl ether

1198

H₂SeO₄

Selenic acid

¹A

C₂

1199

C₃H₃NO

Isoxazole

¹A^'

C_s

1200

C₃H₃NO

Oxazole

¹A^'

C_s

1201

C₃H₃NS

Thiazole

1202

H₃PO₄

Phosphoric Acid

¹A

C₃

1203

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1204

C₄H₄Se

selenophene

1205

HOCHCCHOH

allenediol

¹A

C₂

1206

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1207

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1208

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1209

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1210

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1211

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1212

CH₂CHSCHCH₂

Divinyl sulfide

1213

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1214

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1215

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1216

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1217

C₄H₁₀O

1-Butanol

¹A^'

C_s

1218

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1219

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1220

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1221

C₄H₉SH

1-Butanethiol

1222

ClONO₂

Chlorine nitrate

¹A^'

C_s

1223

BrONO₂

Bromine nitrate

¹A^'

C_s

1224

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1225

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1226

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1227

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1228

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1229

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1230

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1231

CBrCl₂F

bromodichlorofluoromethane

1232

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1233

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1234

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1235

CBr₂ClF

dibromochlorofluoromethane

1236

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1237

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1238

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1239

CBr₄

Carbon tetrabromide

¹A₁

T_d

1240

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1241

GeBr₄

Germanium tetrabromide

1242

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1243

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1244

SeF₄

Selenium tetrafluoride

1245

SCl₄

Sulfur tetrachloride

1246

HClO₄

perchloric acid

¹A

C_s

1247

CF₃OH

trifluoromethanol

¹A^'

C_s

1248

CH₂ClCCCl

1,3-dichloropropyne

1249

CHCl₂CCH

3,3-dichloropropyne

1250

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1251

CHCl₂CHO

dichloroacetaldehyde

1252

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1253

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1254

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1255

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1256

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1257

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1258

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1259

CH₂FCH₂CH₂F

1,3-difluoropropane

1260

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1261

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1262

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1263

C₂H₂N₂O

Furazan

1264

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1265

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1266

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1267

C₆H₅^-

phenyl anion

¹A₁

C_2v

1268

C₆H₆

Prismane

1269

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1270

C₆H₆

Benzvalene

¹A₁

C_2v

1271

C₆H₆

Dewar Benzene

1272

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1273

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1274

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1275

C₆H₈

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

¹A^'

C_2h

1276

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1277

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1278

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1279

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1280

C₆H₁₂

hex-1-ene

¹A^'

C_s

1281

N₃P₃

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

1282

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1283

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1284

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1285

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1286

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1287

C₃H₂O₃

vinylene carbonate

1288

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1289

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1290

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1291

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1292

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1293

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1294

C₅H₆O

2H-Pyran

1295

C₅H₆O

2-methylfuran

¹A^'

C_s

1296

C₅H₆O

3-Methylfuran

¹A^'

C_s

1297

C₅H₆O

Pentadienal

1298

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1299

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1300

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1301

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1302

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1303

C₃H₇ONO

Propyl nitrite

¹A

C₁

1304

C₅H₈O

Cyclopentanone

¹A

C₂

1305

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1306

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1307

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1308

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1309

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1310

C₄F₂

difluorobutadiyne

1311

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1312

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1313

C₂ClF₃

Ethene, chlorotrifluoro-

1314

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1315

CFClCClF

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

¹A_G

C_2h

1316

CFClCFCl

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

¹A₁

C_2v

1317

C₂Br₄

tetrabromoethene

1318

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1319

SiF₅^-

silicon pentafluoride anion

1320

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1321

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1322

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1323

SF₅

Sulfur pentafluoride

²A₁

C_4v

1324

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1325

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1326

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1327

CHFClCHClF

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

¹A_G

C_i

1328

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1329

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1330

CHFClCHFCl

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

¹A

C₂

1331

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1332

CHCl₂CHCl₂

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

1333

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1334

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1335

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1336

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1337

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1338

C₄H₈O₂

Butanoic acid

¹A

C₁

1339

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1340

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1341

C₇H₁₂

Norbornane

¹A₁

C_2v

1342

CH(CN)₃

tricyanomethane

1343

HN=C=C(CN)₂

Dicyanoketenimine

1344

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1345

C₅H₈O₂

Acetylacetone

¹A

C₂

1346

C₇H₁₀

Norbornene

1347

C₆H₁₂O

Oxepane

1348

F₂CCCF₂

tetrafluoroallene

1349

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1350

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1351

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1352

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1353

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1354

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1355

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1356

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1357

C₈H₆

Calicene

¹A₁

C_2v

1358

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1359

C₈H₆

Pentalene

¹A_g

C_2h

1360

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1361

S₄N₄

Tetrasulfur tetranitride

1362

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1363

C₅H₉NO₂

Proline

¹A

C₁

1364

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1365

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1366

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1367

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1368

CF₂ClCF₂Cl

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

¹A_g

C_2h

1369

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1370

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1371

C₆H₄Cl₂

1,4-dichlorobenzene

1372

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1373

C₉H₈

Indene

¹A^'

C_s

1374

C₉H₈

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

¹A₁

D_2d

1375

C₉H₂₀

Nonane

¹A₁

C_2v

1376

C(CN)₄

tetracyanomethane

¹A₁

T_d

1377

C₃Cl₃N₃

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

¹A₁^'

D_3h

1378

C₃F₆

hexafluoropropene

1379

C₈H₁₈O

1-Octanol

1380

C₁₀H₈

Azulene

¹A₁

C_2v

1381

C₁₀H₈

naphthalene

¹A_g

D_2h

1382

C₁₀H₁₀

bullvalene

1383

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1384

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1385

C₁₂H₈

biphenylene

¹A_g

D_2h

1386

S₂F₁₀

disulphur decafluoride

1387

C₁₄H₁₄

Bibenzyl

¹A

C₂

1388

C₆H₅COC₆H₅

benzophenone

¹A

C₂

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	HeH	Helium hydride	heh
5	Na⁺	Sodium atom cation	na+
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	LiH^-	lithium hydride anion	lih-
13	NaH^-	sodium hydride anion	nah-
14	KH	Potassium hydride	kh
15	KH⁺	Potassium hydrogen cation	kh+
16	CuH	Copper monohydride	cuh
17	Be^-	Beryllium atom anion	be-
18	Ca^-	Calcium atom anion	ca-
19	Ca⁺	Calcium atom cation	ca+
20	Zn	Zinc atom	zn
21	Zn^-	Zinc atom anion	zn-
22	Zn⁺	Zinc atom cation	zn+
23	BeH^-	berylium monohydride anion	beh-
24	BeH⁺	beryllium monohydride cation	beh+
25	MgH^-	magnesium monohydride anion	mgh-
26	MgH⁺	magnesium monohydride cation	mgh+
27	ZnH	Zinc monohydride	znh
28	CaH₂	Calcium Hydride	cah2
29	ZnH₂	Zinc hydride	znh2
30	B^-	Boron atom anion	b-
31	BH^-	boron monohydride anion	bh-
32	BH⁺	boron monohydride cation	bh+
33	AlH^-	aluminum monohydride anion	alh-
34	AlH⁺	aluminum monohydride cation	alh+
35	AlH₂^-	aluminum dihydride anion	alh2-
36	AlH₂⁺	aluminum dihydride cation	alh2+
37	BH₃^-	boron trihydride anion	bh3-
38	AlH₄^-	Aluminum tetrahydride anion	alh4-
39	C^-	Carbon atom anion	c-
40	Ti	Titanium atom	ti
41	Ti^-	Titanium atom anion	ti-
42	Ti⁺	Titanium atom cation	ti+
43	Sn	Tin atom	sn
44	Sn⁺	Tin cation	sn+
45	CH^-	methylidyne anion	ch-
46	CH⁺	Methylidyne cation	ch+
47	SiH₂^-	silicon dihydride anion	sih2-
48	SiH₂⁺	silicon dihydride cation	sih2+
49	SiH₃^-	Silyl anion	sih3-
50	CH₄⁺	Methane cation	ch4+
51	SnH₄	Stannane	snh4
52	Sb	Antimony atom	sb
53	NH^-	Imidogen anion	nh-
54	NH⁺	imidogen cation	nh+
55	PH^-	phosphorus monohydride anion	ph-
56	PH⁺	phosphorus monohydride cation	ph+
57	SbH	Antimony monohydride	sbh
58	NH₂^-	amino anion	nh2-
59	PH₂^-	Phosphino anion	ph2-
60	PH₂⁺	Phosphino cation	ph2+
61	SbH₃	Stibine	sbh3
62	Cr	Chromium atom	cr
63	Te	Tellurium atom	te
64	Te⁺	Tellurium atom cation	te+
65	TeH	Telluryl radical	teh
66	H₂Te	Hydrogen Telluride	h2te
67	Mn	Manganese atom	mn
68	I	Iodine atom	iodine
69	I^-	Iodine atom anion	iodine-
70	I⁺	Iodine atom cation	iodine+
71	HI	Hydrogen iodide	hi
72	HI⁺	Hydrogen iodide cation	hi+
73	H₂F⁺	dihydrogen fluoride cation	h2f+
74	H₂I⁺	Iodonium	h2i+
75	Fe	Iron atom	fe
76	Xe	Xenon atom	xe
77	NeH⁺	neon hydrogen cation	neh+
78	XeH⁺	Xenon, protonated	xeh+
79	Co	Cobalt atom	cobalt
80	Ni	Nickel atom	ni
81	Li₂^-	lithium diatomic anion	li2-
82	NaLi^-	lithium sodium anion	lina-
83	NaLi⁺	lithium sodium cation	lina+
84	LiK	Lithium Potassium	lik
85	NaK	Sodium Potassium	nak
86	NaK⁺	Sodium Potassium diatomic cation	nak+
87	K₂	Potassium diatomic	k2
88	Cu₂	Copper diatomic	cu2
89	Be₂^-	Beryllium diatomic anion	be2-
90	Be₂⁺	Beryllium diatomic cation	be2+
91	Mg₂^-	magnesium diatomic anion	mg2-
92	Mg₂⁺	magnesium diatomic cation	mg2+
93	B₂^-	Boron diatomic anion	b2-
94	Al₂	Aluminum diatomic	al2
95	Al₂^-	aluminum diatomic anion	al2-
96	Al₂⁺	aluminum diatomic cation	al2+
97	B₂H₆⁺	Diborane cation	b2h6
98	BC^-	boron monocarbide anion	bc-
99	BC⁺	boron monocarbide cation	bc+
100	C₂^-	carbon diatomic anion	c2-
101	SiC^-	silicon monocarbide anion	sic-
102	SiC⁺	silicon monocarbide cation	sic+
103	Si₂^-	silcon diatomic anion	si2-
104	Si₂⁺	silcon diatomic cation	si2+
105	C₂H⁺	Ethynyl cation	c2h+
106	ZnCH₂	Zinc methylene	znch2
107	CCH₂	vinylidene	vinylidene
108	CuCH₃	monomethyl copper	cuch3
109	ZnCH₃	Zinc monomethyl	znch3
110	CH₃CH	methylmethylene	ch3ch
111	CH₂SiH₂	silaethylene	ch2sih2
112	C₂H₅⁺	Ethyl cation	c2h5+
113	CH₃SiH₃	methyl silane	ch3sih3
114	BeN^-	Beryllium mononitride anion	ben-
115	BN^-	boron nitride anion	bn-
116	AlN^-	aluminum mononitride anion	aln-
117	AlN⁺	aluminum mononitride cation	aln+
118	BN⁺	boron nitride cation	bn+
119	CN⁺	Cyano cation	cn+
120	CP	Carbon monophosphide	cp
121	CP^-	carbon monophosphide anion	cp-
122	CP⁺	carbon monophosphide cation	cp+
123	SiN^-	silicon mononitride anion	sin-
124	SiN⁺	silicon mononitride cation	sin+
125	SiP^-	Silicon monophosphide anion	sip-
126	SiP⁺	Silicon monophosphide cation	sip+
127	TiN	Titanium mononitride	tin
128	PN^-	phosphorus nitride anion	pn-
129	PN⁺	phosphorus nitride cation	pn+
130	P₂^-	phosphorus diatomic anion	p2-
131	P₂⁺	phosphorus diatomic cation	p2+
132	SbN	Antimony nitride	sbn
133	HNB	hydrogen nitrogen boron	hnb
134	HCN^-	Hydrogen cyanide anion	hcn-
135	NNH	Dinitrogen monohydride	nnh
136	HPO	Hydrogen phosphorus oxide	hpo
137	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
138	H₂CN⁺	hydrocyanonium cation	h2cn+
139	P₂H₄	Diphosphine	p2h4
140	CH₃NH₃⁺	protonated methylamine	ch3nh3+
141	LiO^-	lithium oxide anion	lio-
142	LiO⁺	lithium oxide cation	lio+
143	NaO^-	sodium oxide anion	nao-
144	NaO⁺	sodium oxide cation	nao+
145	KO	Potassium monoxide	ko
146	KO⁺	Potassium monoxide cation	ko+
147	CuO	Copper Monoxide	cuo
148	BeO^-	Beryllium monoxide anion	beo-
149	BeS	beryllium sulfide	bes
150	MgO	magnesium oxide	mgo
151	MgO^-	magnesium oxide anion	mgo-
152	MgO⁺	magnesium oxide cation	mgo+
153	MgS	magnesium sulfide	mgs
154	MgS^-	magnesium sulfide anion	mgs-
155	MgS⁺	magnesium sulfide cation	mgs+
156	BeS^-	Beryllium monosulfide anion	bes-
157	BeS⁺	Beryllium monosulfide cation	bes+
158	BO^-	boron monoxide anion	bo-
159	AlO	Aluminum monoxide	alo
160	AlO^-	Aluminum monoxide anion	alo-
161	AlO⁺	aluminum monoxide cation	alo+
162	BS	boron sulfide	bs
163	BS^-	boron monosulfide anion	bs-
164	BS⁺	boron monosulfide cation	bs+
165	AlS	Aluminum sulfide	als
166	AlS^-	aluminum monosulfide anion	als-
167	AlS⁺	aluminum monosulfide cation	als+
168	BO⁺	boron monoxide cation	bo+
169	CS^-	carbon monosulfide anion	cs-
170	CS⁺	carbon monosulfide cation	cs+
171	SiO^-	silicon monoxide anion	sio-
172	SiO⁺	silicon monoxide cation	sio+
173	SiS^-	silicon monosulfide anion	sis-
174	SiS⁺	silicon monosulfide cation	sis+
175	CSe^-	Carbon monoselenide anion	cse-
176	CSe⁺	Carbon monoselenide cation	cse+
177	NS⁺	nitrogen sulfide cation	ns+
178	PO^-	phosphorus monoxide anion	po-
179	PO⁺	phosphorus monoxide cation	po+
180	PS^-	phosphorus monosulfide anion	ps-
181	PS⁺	phosphorus monosulfide cation	ps+
182	SO^-	sulfur monoxide anion	so-
183	S₂^-	sulfur diatomic anion	s2-
184	S₂⁺	sulfur diatomic cation	s2+
185	SeO^-	selenium monoxide anion	seo-
186	SeO⁺	selenium monoxide cation	seo+
187	SeS^-	selenium monosulfide anion	ses-
188	SeS⁺	selenium monosulfide cation	ses+
189	TeO	Tellurium monoxide	teo
190	Se₂^-	selenium diatomic anion	se2-
191	Se₂⁺	selenium diatomic cation	se2+
192	Te₂	Tellurium diatomic	te2
193	NaOH	sodium hydroxide	naoh
194	KOH	Potassium hydroxide	koh
195	MgOH	magnesium hydroxide	mgoh
196	CaOH	Calcium monohydroxide	caoh
197	HCS^-	Thioformyl anion	hcs-
198	HCS⁺	Thioformyl cation	hcs+
199	HNO^-	Nitrosyl hydride anion	hno-
200	HO₂^-	Hydroperoxy anion	ho2-
201	CH₃O	Methoxy radical	ch3o
202	CH₃S	thiomethoxy	ch3s
203	H₂ONH₃	Water Ammonia Dimer	h2onh3
204	LiCl^-	lithium chloride anion	licl-
205	LiCl⁺	lithium chloride cation	licl+
206	NaF^-	sodium fluoride anion	naf-
207	KF	Potassium Fluoride	kf
208	NaCl^-	sodium chloride anion	nacl-
209	NaCl⁺	sodium chloride cation	nacl+
210	KCl	Potassium Chloride	kcl
211	CuF	Copper monofluoride	cuf
212	LiBr^-	lithium bromide anion	libr-
213	LiBr⁺	lithium bromide cation	libr+
214	CuCl	Copper monochloride	cucl
215	NaBr	Sodium Bromide	nabr
216	NaBr^-	sodium bromide anion	nabr-
217	NaBr⁺	sodium bromide cation	nabr+
218	KBr	Potassium Bromide	kbr
219	LiI	Lithium Iodide	lii
220	NaI	Sodium Iodide	nai
221	KI	Potassium Iodide	ki
222	LiF^-	lithium fluoride anion	lif-
223	BeF	Beryllium monofluoride	bef
224	BeF⁺	Beryllium monofluoride cation	bef+
225	BeCl	beryllium monochloride	becl
226	MgF	Magnesium monofluoride	mgf
227	MgF^-	magnesium fluoride anion	mgf-
228	CaF	Calcium monofluoride	caf
229	MgCl	magnesium monochloride	mgcl
230	MgCl^-	magnesium monochloride anion	mgcl-
231	MgCl⁺	magnesium monochloride cation	mgcl+
232	CaCl	calcium monochloride	cacl
233	ZnF^-	Zinc monofluoride anion	znf-
234	ZnF⁺	Zinc monofluoride cation	znf+
235	ZnCl	Zinc monochloride	zncl
236	BeCl^-	beryllium monochloride anion	becl-
237	BeCl⁺	beryllium monochloride cation	becl+
238	BF^-	Boron monofluoride anion	bf-
239	BF⁺	Boron monofluoride cation	bf+
240	AlF^-	Aluminum monofluoride anion	alf-
241	AlF⁺	Aluminum monofluoride cation	alf+
242	BCl	boron monochloride	bcl
243	BCl^-	boron monochloride anion	bcl-
244	BCl⁺	boron monochloride cation	bcl+
245	AlCl^-	aluminum monochloride anion	alcl-
246	AlCl⁺	aluminum monochloride cation	alcl+
247	AlI	Aluminum monoiodide	ali
248	CF^-	carbon monofluoride anion	cf-
249	CF⁺	carbon monofluoride cation	cf+
250	CCl	carbon monochloride	ccl
251	CCl^-	carbon monochloride anion	ccl-
252	CCl⁺	carbon monochloride cation	ccl+
253	SiCl^-	silicon monochloride anion	sicl-
254	SiCl⁺	silicon monochloride cation	sicl+
255	NF	nitrogen fluoride	nf
256	NF^-	nitrogen monofluorine anion	nf-
257	NF⁺	nitrogen monofluoirde cation	nf+
258	NCl^-	nitrogen monochloride anion	ncl-
259	NCl⁺	nitrogen monochloride cation	ncl+
260	PF	phosphorus monofluoride	pf
261	PF^-	phosphorus monofluoride anion	pf-
262	PF⁺	phosphorus monofluoride cation	pf+
263	PCl	phosphorus chloride	pcl
264	PCl^-	phosphorus monochloride anion	pcl-
265	PCl⁺	phosphorus monochloride cation	pcl+
266	SbF	Antimony monofluoride	sbf
267	SbCl	Antimony monochloride	sbcl
268	FO^-	flourine oxide anion	fo-
269	FO⁺	fluorine monoxide cation	fo+
270	ClO^-	chlorine monoxide anion	clo-
271	SF^-	sulfur monofluoride anion	sf-
272	SCl^-	sulfur monochloride anion	scl-
273	IO	Iodine monoxide	io
274	ClF^-	clorine monofluoride anion	clf-
275	BrF^-	bromine fluoride anion	brf-
276	BrF⁺	bromine fluoride cation	brf+
277	BrCl^-	bromine chloride anion	brcl-
278	BrCl⁺	bromine chloride cation	brcl+
279	IF	Iodine monofluoride	if
280	ICl	Iodine monochloride	icl
281	IBr	Iodine monobromide	ibr
282	I₂	Iodine diatomic	i2
283	I₂⁺	Iodine diatomic cation	i2+
284	DOCl	Hypochlorous acid-d	docl
285	HOI	Hypoiodous acid	hoi
286	FHF	Hydrogen difluoride	fhf
287	NH₂F	monofluoroamine	nh2f
288	H₂F₂	Hydrogen fluoride dimer	h2f2
289	CH₃I	methyl iodide	ch3i
290	SiH₃I	Silyl Iodide	sih3i
291	C₃⁺	carbon trimer cation	c3+
292	C₃H₃	Propargyl radical	propargyl
293	C₃H₃^-	Propargyl anion	c3h3-
294	C₃H₃⁺	cyclopropenyl cation	cpr+
295	C₃H₃⁺	Propargyl cation	c3h3+
296	Zn(CH₃)₂	dimethyl zinc	dmz
297	KCN	Potassium cyanide	kcn
298	CuCN	Copper cyanide	cucn
299	N₃^-	azide anion	n3-
300	HCNN	diazomethyl radical	hcnn
301	CH₂N₂	diazirine	ch2n2
302	CH₂NN	diazomethane	ch2nn
303	NHCHNH₂	aminomethanimine	cn2h4
304	C₂H₅N	Aziridine	c2h5n
305	CH₂CHNH₂	aminoethene	aminoethene
306	CH₂NCH₃	N-methylmethanimine	nmm
307	NH₂BHNH₂	diaminoborane	nh2bhnh2
308	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
309	CNO^-	fulminate	cno-
310	NCO^-	cyanate	nco-
311	SCN	thiocyanato radical	scn
312	SCN^-	thiocyanide anion	scn-
313	BO₂	Boron dioxide	bo2
314	N₂O⁺	Nitrous oxide cation	n2o+
315	OCS⁺	Carbonyl sulfide cation	cos+
316	SiO₂	silicon dioxide	sio2
317	CS₂⁺	Carbon disulfide cation	cs2+
318	SCTe	Carbon sulfide Telluride	scte
319	NO₂^-	Nitrogen dioxide anion	no2-
320	PO₂	Phosphorus dioxide	po2
321	PO₂^-	Phosphorus dioxide anion	po2-
322	PO₂⁺	Phosphorus dioxide cation	po2+
323	O₃^-	Ozone anion	o3-
324	O₃⁺	Ozone cation	o3+
325	SO₂^-	Sulfur dioxide anion	so2-
326	SO₂⁺	Sulfur dioxide cation	so2+
327	TeO₂	Tellurium Dioxide	teo2
328	CS₂H⁺	Carbon disulfide, protonated	cs2h+
329	HNCO	Isocyanic acid	hnco
330	HOCN	cyanic acid	hocn
331	HCO₂^-	formate anion	hco2-
332	HNNO	nitrosoazane	hnno
333	HOCO⁺	Hydrocarboxyl cation	hoco+
334	HNO₂	Nitrous acid	hno2
335	HNO₂⁺	nitrous acid cation	hno2+
336	CH₂CO⁺	Ketene cation	ch2co+
337	CH₂CHO	Vinyloxy radical	ch2cho
338	CH₃CO	Acetyl radical	ch3co
339	CH₃CO^-	Acetyl anion	ch3co-
340	CH₃CO⁺	acetyl cation	ch3co+
341	CH₃OO	methylperoxy radical	ch3oo
342	CH₃OO^-	methylperoxy anion	ch3oo-
343	CH₃OO⁺	methylperoxy cation	ch3oo+
344	CH₂CHOH	ethenol	ch2choh
345	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
346	CH₃OOH	Methyl peroxide	ch3ooh
347	H₂OH₂CO	water formaldehyde dimer	h2oh2co
348	CH₃OHH₂O	methanol water dimer	ch3ohh2o
349	H₂OCH₃OH	water methanol dimer	h2och3oh
350	ZnF₂	Zinc difluoride	znf2
351	ICN	Cyanogen iodide	icn
352	MgCl₂	Magnesium dichloride	mgcl2
353	ZnCl₂	Zinc dichloride	zncl2
354	CaF₂	Calcium difluoride	caf2
355	INO	Nitrosyl iodide	ino
356	CF₂^-	Difluoromethylene anion	cf2-
357	CF₂⁺	Difluoromethylene cation	cf2+
358	CCl₂	dichloromethylene	ccl2
359	CCl₂⁺	dichloromethylene cation	ccl2+
360	SiCl₂	Dichlorosilylene	sicl2
361	FOO	Dioxygen monofluoride radical	foo
362	ClOO	chloroperoxy radical	cloo
363	ClOO⁺	chloroperoxy cation	cloo+
364	OClO⁺	Chlorine dioxide cation	oclo+
365	ClS₂	Sulfur chloride	cls2
366	NF₂	Difluoroamino radical	nf2
367	NF₂⁺	Difluoroamino cation	nf2+
368	SF₂⁺	sulfur difluoride cation	sf2+
369	Cl₂O	Dichlorine monoxide	cl2o
370	I₃^-	triiodide	i3-
371	HCCF⁺	fluoroacetylene cation	hccf+
372	BHF₂	Difluoroborane	bhf2
373	BHCl₂	Borane, dichloro-	bhcl2
374	CH₂FI	fluoroiodomethane	ch2fi
375	CH₂ClI	chloroiodomethane	ch2cli
376	CH₂BrI	bromoiodomethane	ch2bri
377	CH₂I₂	Diiodomethane	ch2i2
378	CH₂CHF⁺	fluoroethene cation	ch2chf+
379	C₂H₃I	Vinyl iodide	c2h3i
380	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
381	C₂H₅I	Ethyl iodide	c2h5i
382	XeF₂	Xenon difluoride	xef2
383	C₄⁺	Carbon tetramer cation	c4+
384	H₂CCCCH₂	Butatriene	h2cccch2
385	CH₃CCCH₃	2-Butyne	c503173
386	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
387	B(CH₃)₃	trimethylborane	bme3
388	Al(CH₃)₃	trimethyl aluminum	tma
389	C(CH₃)₃	Tert-butyl radical	tbutyl
390	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
391	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
392	SiH(CH₃)₃	trimethylsilane	trimsi
393	C₂N₂⁺	Cyanogen cation	c2n2+
394	P₄	Phosphorus tetramer	p4
395	C₃H₇N	Azetidine	azet
396	C₂H₈N₂	Ethylenediamine	ethdiam
397	CH₃NHNHCH₃	dimethyl hydrazine	dmh
398	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
399	Li₂O₂	dilithium dioxide	li2o2
400	K₂O₂	dipotassium dioxide	k2o2
401	B₂O₂	Diboron dioxide	b2o2
402	CO₃^--	carbonate	co3--
403	NO₃	Nitrogen trioxide	no3
404	SO₃^-	Sulfur trioxide anion	so3-
405	SO₃⁺	Sulfur trioxide cation	so3+
406	TeO₃	Tellurium trioxide	teo3
407	HCO₃^-	bicarbonate anion	hco3-
408	C₂H₂CO	cyclopropenone	c2h2co
409	HCCCHO	2-propynal	hcccho
410	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
411	H₂CS₃	thiocarbonic acid	h2cs3
412	C₂H₃NO	Nitrosoethylene	c2h3no
413	CH₃COO^-	acetate anion	ch3coo-
414	H₃BO₃	Boric acid	h3bo3
415	C₃H₄O	2-Propyn-1-ol	c107197
416	C₃H₄O	allenol	c9000071
417	C₃H₄O	Methylketene	c6004440
418	NH₂CONH₂⁺	Urea cation	urea+
419	NH₂CSNH₂	Thiourea	thiourea
420	C₂H₄O₂	1,3-dioxetane	c2h4o2
421	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
422	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
423	HCOOHH₂O	Formic acid water dimer	hcoohh2o
424	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
425	CH₃COCH₃	Acetone	acetone
426	C₂H₆O₂	1,2-Ethanediol	ethdiol
427	CH₃OOCH₃	dimethylperoxide	dmp
428	CH₃SOCH₃	Dimethyl sulfoxide	dmso
429	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
430	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
431	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
432	C₃H₇SH	1-Propanethiol	prsh
433	CH₃CHSHCH₃	2-Propanethiol	isoprsh
434	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
435	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
436	Li₂F₂	Lithium fluoride dimer	li2f2
437	Na₂F₂	Sodium Fluoride Dimer	na2f2
438	Na₂Cl₂	Disodium dichloride	na2cl2
439	C₂Cl₂	dichloroacetylene	c2cl2
440	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
441	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
442	AlF₂Cl	Aluminum chloride difluoride	alclf2
443	AlFCl₂	Aluminum dichloride fluoride	alcl2f
444	AlCl₃	Aluminum trichloride	alcl3
445	AlBr₃	Aluminum Bromide	albr3
446	ClO₃	Chlorine trioxide	clo3
447	ClO₃^-	chlorate anion	clo3-
448	BrO₃^-	Bromate anion	bro3-
449	CF₃	Trifluoromethyl radical	cf3
450	CCl₃	Trichloromethyl radical	ccl3
451	CCl₃^-	Trichloromethyl anion	ccl3-
452	CCl₃⁺	Trichloromethyl cation	ccl3+
453	SiCl₃	trichlorosilyl radical	sicl3
454	SiCl₃⁺	trichlorosilyl cation	sicl3+
455	FSSF	Difluorodisulfane	fssf
456	SeOCl₂	selenium oxychloride	seocl2
457	NF₃⁺	Nitrogen trifluoride cation	nf3+
458	SbF₃	Antimony Trifluoride	sbf3
459	SbCl₃	Antimony Trichloride	sbcl3
460	AsBr₃	Arsenic tribromide	asbr3
461	NI₃	Nitrogen triiodide	ni3
462	PI₃	Phosphorus triiodide	pi3
463	ClSSCl	Disulfur dichloride	s2cl2
464	BrF₃	Bromine trifluoride	brf3
465	IF₃	iodone trifluoride	if3
466	CHF₂Cl	difluorochloromethane	chf2cl
467	CHF₂I	difluoroiodomethane	chf2i
468	CHFClI	fluorochloroiodomethane	chfcli
469	CHCl₂I	dichloroiodomethane	chcl2i
470	CHI₃	Iodoform	chi3
471	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
472	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
473	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
474	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
475	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
476	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
477	CH₂CFCH₃	2-fluoropropene	2fpro
478	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
479	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
480	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
481	C₅H₅^-	cylopentadienyl anion	c5h5-
482	C₅H₆	1,3-Cyclopentadiene	c542927
483	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
484	C₅H₆	3-Penten-1-yne, (E)-	c2004695
485	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
486	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
487	C₅H₆	Cyclopropylacetylene	c6746947
488	C₅H₇	1,3-pentadienyl radical	pdyl
489	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
490	C₅H₈	1,2-Pentadiene	c591957
491	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
492	C₅H₈	1,3-Pentadiene, (E)-	c2004708
493	C₅H₈	1,4-Pentadiene	c591935
494	C₅H₈	1-pentyne	a1pentyne
495	C₅H₈	2,3-Pentadiene	c591968
496	C₅H₈	Cyclobutane, methylene-	c1120565
497	C₅H₈	Cyclopentene	c142290
498	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
499	C₅H₁₀	1-Butene, 2-methyl-	c563462
500	C₅H₁₀	2-Butene, 2-methyl-	c513359

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SnH₄

Stannane

snh4

Antimony atom

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

NH₂^-

amino anion

nh2-

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Be₂^-

Beryllium diatomic anion

be2-

Be₂⁺

Beryllium diatomic cation

be2+

Mg₂^-

magnesium diatomic anion

mg2-

Mg₂⁺

magnesium diatomic cation

mg2+

B₂^-

Boron diatomic anion

b2-

Al₂

Aluminum diatomic

al2

Al₂^-

aluminum diatomic anion

al2-

Al₂⁺

aluminum diatomic cation

al2+

B₂H₆⁺

Diborane cation

b2h6

BC^-

boron monocarbide anion

bc-

BC⁺

boron monocarbide cation

bc+

100

C₂^-

carbon diatomic anion

c2-

101

SiC^-

silicon monocarbide anion

sic-

102

SiC⁺

silicon monocarbide cation

sic+

103

Si₂^-

silcon diatomic anion

si2-

104

Si₂⁺

silcon diatomic cation

si2+

105

C₂H⁺

Ethynyl cation

c2h+

106

ZnCH₂

Zinc methylene

znch2

107

CCH₂

vinylidene

108

CuCH₃

monomethyl copper

cuch3

109

ZnCH₃

Zinc monomethyl

znch3

110

CH₃CH

methylmethylene

ch3ch

111

CH₂SiH₂

silaethylene

ch2sih2

112

C₂H₅⁺

Ethyl cation

c2h5+

113

CH₃SiH₃

methyl silane

ch3sih3

114

BeN^-

Beryllium mononitride anion

ben-

115

BN^-

boron nitride anion

bn-

116

AlN^-

aluminum mononitride anion

aln-

117

AlN⁺

aluminum mononitride cation

aln+

118

BN⁺

boron nitride cation

bn+

119

CN⁺

Cyano cation

cn+

120

Carbon monophosphide

121

CP^-

carbon monophosphide anion

cp-

122

CP⁺

carbon monophosphide cation

cp+

123

SiN^-

silicon mononitride anion

sin-

124

SiN⁺

silicon mononitride cation

sin+

125

SiP^-

Silicon monophosphide anion

sip-

126

SiP⁺

Silicon monophosphide cation

sip+

127

TiN

Titanium mononitride

tin

128

PN^-

phosphorus nitride anion

pn-

129

PN⁺

phosphorus nitride cation

pn+

130

P₂^-

phosphorus diatomic anion

p2-

131

P₂⁺

phosphorus diatomic cation

p2+

132

SbN

Antimony nitride

sbn

133

HNB

hydrogen nitrogen boron

hnb

134

HCN^-

Hydrogen cyanide anion

hcn-

135

NNH

Dinitrogen monohydride

nnh

136

HPO

Hydrogen phosphorus oxide

hpo

137

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

138

H₂CN⁺

hydrocyanonium cation

h2cn+

139

P₂H₄

Diphosphine

p2h4

140

CH₃NH₃⁺

protonated methylamine

ch3nh3+

141

LiO^-

lithium oxide anion

lio-

142

LiO⁺

lithium oxide cation

lio+

143

NaO^-

sodium oxide anion

nao-

144

NaO⁺

sodium oxide cation

nao+

145

Potassium monoxide

146

KO⁺

Potassium monoxide cation

ko+

147

CuO

Copper Monoxide

cuo

148

BeO^-

Beryllium monoxide anion

beo-

149

BeS

beryllium sulfide

bes

150

MgO

magnesium oxide

mgo

151

MgO^-

magnesium oxide anion

mgo-

152

MgO⁺

magnesium oxide cation

mgo+

153

MgS

magnesium sulfide

mgs

154

MgS^-

magnesium sulfide anion

mgs-

155

MgS⁺

magnesium sulfide cation

mgs+

156

BeS^-

Beryllium monosulfide anion

bes-

157

BeS⁺

Beryllium monosulfide cation

bes+

158

BO^-

boron monoxide anion

bo-

159

AlO

Aluminum monoxide

alo

160

AlO^-

Aluminum monoxide anion

alo-

161

AlO⁺

aluminum monoxide cation

alo+

162

boron sulfide

163

BS^-

boron monosulfide anion

bs-

164

BS⁺

boron monosulfide cation

bs+

165

AlS

Aluminum sulfide

als

166

AlS^-

aluminum monosulfide anion

als-

167

AlS⁺

aluminum monosulfide cation

als+

168

BO⁺

boron monoxide cation

bo+

169

CS^-

carbon monosulfide anion

cs-

170

CS⁺

carbon monosulfide cation

cs+

171

SiO^-

silicon monoxide anion

sio-

172

SiO⁺

silicon monoxide cation

sio+

173

SiS^-

silicon monosulfide anion

sis-

174

SiS⁺

silicon monosulfide cation

sis+

175

CSe^-

Carbon monoselenide anion

cse-

176

CSe⁺

Carbon monoselenide cation

cse+

177

NS⁺

nitrogen sulfide cation

ns+

178

PO^-

phosphorus monoxide anion

po-

179

PO⁺

phosphorus monoxide cation

po+

180

PS^-

phosphorus monosulfide anion

ps-

181

PS⁺

phosphorus monosulfide cation

ps+

182

SO^-

sulfur monoxide anion

so-

183

S₂^-

sulfur diatomic anion

s2-

184

S₂⁺

sulfur diatomic cation

s2+

185

SeO^-

selenium monoxide anion

seo-

186

SeO⁺

selenium monoxide cation

seo+

187

SeS^-

selenium monosulfide anion

ses-

188

SeS⁺

selenium monosulfide cation

ses+

189

TeO

Tellurium monoxide

teo

190

Se₂^-

selenium diatomic anion

se2-

191

Se₂⁺

selenium diatomic cation

se2+

192

Te₂

Tellurium diatomic

te2

193

NaOH

sodium hydroxide

naoh

194

KOH

Potassium hydroxide

koh

195

MgOH

magnesium hydroxide

mgoh

196

CaOH

Calcium monohydroxide

caoh

197

HCS^-

Thioformyl anion

hcs-

198

HCS⁺

Thioformyl cation

hcs+

199

HNO^-

Nitrosyl hydride anion

hno-

200

HO₂^-

Hydroperoxy anion

ho2-

201

CH₃O

Methoxy radical

ch3o

202

CH₃S

thiomethoxy

ch3s

203

H₂ONH₃

Water Ammonia Dimer

h2onh3

204

LiCl^-

lithium chloride anion

licl-

205

LiCl⁺

lithium chloride cation

licl+

206

NaF^-

sodium fluoride anion

naf-

207

Potassium Fluoride

208

NaCl^-

sodium chloride anion

nacl-

209

NaCl⁺

sodium chloride cation

nacl+

210

KCl

Potassium Chloride

kcl

211

CuF

Copper monofluoride

cuf

212

LiBr^-

lithium bromide anion

libr-

213

LiBr⁺

lithium bromide cation

libr+

214

CuCl

Copper monochloride

cucl

215

NaBr

Sodium Bromide

nabr

216

NaBr^-

sodium bromide anion

nabr-

217

NaBr⁺

sodium bromide cation

nabr+

218

KBr

Potassium Bromide

kbr

219

LiI

Lithium Iodide

lii

220

NaI

Sodium Iodide

nai

221

Potassium Iodide

222

LiF^-

lithium fluoride anion

lif-

223

BeF

Beryllium monofluoride

bef

224

BeF⁺

Beryllium monofluoride cation

bef+

225

BeCl

beryllium monochloride

becl

226

MgF

Magnesium monofluoride

mgf

227

MgF^-

magnesium fluoride anion

mgf-

228

CaF

Calcium monofluoride

caf

229

MgCl

magnesium monochloride

mgcl

230

MgCl^-

magnesium monochloride anion

mgcl-

231

MgCl⁺

magnesium monochloride cation

mgcl+

232

CaCl

calcium monochloride

cacl

233

ZnF^-

Zinc monofluoride anion

znf-

234

ZnF⁺

Zinc monofluoride cation

znf+

235

ZnCl

Zinc monochloride

zncl

236

BeCl^-

beryllium monochloride anion

becl-

237

BeCl⁺

beryllium monochloride cation

becl+

238

BF^-

Boron monofluoride anion

bf-

239

BF⁺

Boron monofluoride cation

bf+

240

AlF^-

Aluminum monofluoride anion

alf-

241

AlF⁺

Aluminum monofluoride cation

alf+

242

BCl

boron monochloride

bcl

243

BCl^-

boron monochloride anion

bcl-

244

BCl⁺

boron monochloride cation

bcl+

245

AlCl^-

aluminum monochloride anion

alcl-

246

AlCl⁺

aluminum monochloride cation

alcl+

247

AlI

Aluminum monoiodide

ali

248

CF^-

carbon monofluoride anion

cf-

249

CF⁺

carbon monofluoride cation

cf+

250

CCl

carbon monochloride

ccl

251

CCl^-

carbon monochloride anion

ccl-

252

CCl⁺

carbon monochloride cation

ccl+

253

SiCl^-

silicon monochloride anion

sicl-

254

SiCl⁺

silicon monochloride cation

sicl+

255

nitrogen fluoride

256

NF^-

nitrogen monofluorine anion

nf-

257

NF⁺

nitrogen monofluoirde cation

nf+

258

NCl^-

nitrogen monochloride anion

ncl-

259

NCl⁺

nitrogen monochloride cation

ncl+

260

phosphorus monofluoride

261

PF^-

phosphorus monofluoride anion

pf-

262

PF⁺

phosphorus monofluoride cation

pf+

263

PCl

phosphorus chloride

pcl

264

PCl^-

phosphorus monochloride anion

pcl-

265

PCl⁺

phosphorus monochloride cation

pcl+

266

SbF

Antimony monofluoride

sbf

267

SbCl

Antimony monochloride

sbcl

268

FO^-

flourine oxide anion

fo-

269

FO⁺

fluorine monoxide cation

fo+

270

ClO^-

chlorine monoxide anion

clo-

271

SF^-

sulfur monofluoride anion

sf-

272

SCl^-

sulfur monochloride anion

scl-

273

Iodine monoxide

274

ClF^-

clorine monofluoride anion

clf-

275

BrF^-

bromine fluoride anion

brf-

276

BrF⁺

bromine fluoride cation

brf+

277

BrCl^-

bromine chloride anion

brcl-

278

BrCl⁺

bromine chloride cation

brcl+

279

Iodine monofluoride

280

ICl

Iodine monochloride

icl

281

IBr

Iodine monobromide

ibr

282

I₂

Iodine diatomic

283

I₂⁺

Iodine diatomic cation

i2+

284

DOCl

Hypochlorous acid-d

docl

285

HOI

Hypoiodous acid

hoi

286

FHF

Hydrogen difluoride

fhf

287

NH₂F

monofluoroamine

nh2f

288

H₂F₂

Hydrogen fluoride dimer

h2f2

289

CH₃I

methyl iodide

ch3i

290

SiH₃I

Silyl Iodide

sih3i

291

C₃⁺

carbon trimer cation

c3+

292

C₃H₃

Propargyl radical

propargyl

293

C₃H₃^-

Propargyl anion

c3h3-

294

C₃H₃⁺

cyclopropenyl cation

cpr+

295

C₃H₃⁺

Propargyl cation

c3h3+

296

Zn(CH₃)₂

dimethyl zinc

dmz

297

KCN

Potassium cyanide

kcn

298

CuCN

Copper cyanide

cucn

299

N₃^-

azide anion

n3-

300

HCNN

diazomethyl radical

hcnn

301

CH₂N₂

diazirine

ch2n2

302

CH₂NN

diazomethane

ch2nn

303

NHCHNH₂

aminomethanimine

cn2h4

304

C₂H₅N

Aziridine

c2h5n

305

CH₂CHNH₂

aminoethene

306

CH₂NCH₃

N-methylmethanimine

nmm

307

NH₂BHNH₂

diaminoborane

nh2bhnh2

308

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

309

CNO^-

fulminate

cno-

310

NCO^-

cyanate

nco-

311

SCN

thiocyanato radical

scn

312

SCN^-

thiocyanide anion

scn-

313

BO₂

Boron dioxide

bo2

314

N₂O⁺

Nitrous oxide cation

n2o+

315

OCS⁺

Carbonyl sulfide cation

cos+

316

SiO₂

silicon dioxide

sio2

317

CS₂⁺

Carbon disulfide cation

cs2+

318

SCTe

Carbon sulfide Telluride

scte

319

NO₂^-

Nitrogen dioxide anion

no2-

320

PO₂

Phosphorus dioxide

po2

321

PO₂^-

Phosphorus dioxide anion

po2-

322

PO₂⁺

Phosphorus dioxide cation

po2+

323

O₃^-

Ozone anion

o3-

324

O₃⁺

Ozone cation

o3+

325

SO₂^-

Sulfur dioxide anion

so2-

326

SO₂⁺

Sulfur dioxide cation

so2+

327

TeO₂

Tellurium Dioxide

teo2

328

CS₂H⁺

Carbon disulfide, protonated

cs2h+

329

HNCO

Isocyanic acid

hnco

330

HOCN

cyanic acid

hocn

331

HCO₂^-

formate anion

hco2-

332

HNNO

nitrosoazane

hnno

333

HOCO⁺

Hydrocarboxyl cation

hoco+

334

HNO₂

Nitrous acid

hno2

335

HNO₂⁺

nitrous acid cation

hno2+

336

CH₂CO⁺

Ketene cation

ch2co+

337

CH₂CHO

Vinyloxy radical

ch2cho

338

CH₃CO

Acetyl radical

ch3co

339

CH₃CO^-

Acetyl anion

ch3co-

340

CH₃CO⁺

acetyl cation

ch3co+

341

CH₃OO

methylperoxy radical

ch3oo

342

CH₃OO^-

methylperoxy anion

ch3oo-

343

CH₃OO⁺

methylperoxy cation

ch3oo+

344

CH₂CHOH

ethenol

ch2choh

345

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

346

CH₃OOH

Methyl peroxide

ch3ooh

347

H₂OH₂CO

water formaldehyde dimer

h2oh2co

348

CH₃OHH₂O

methanol water dimer

ch3ohh2o

349

H₂OCH₃OH

water methanol dimer

h2och3oh

350

ZnF₂

Zinc difluoride

znf2

351

ICN

Cyanogen iodide

icn

352

MgCl₂

Magnesium dichloride

mgcl2

353

ZnCl₂

Zinc dichloride

zncl2

354

CaF₂

Calcium difluoride

caf2

355

INO

Nitrosyl iodide

ino

356

CF₂^-

Difluoromethylene anion

cf2-

357

CF₂⁺

Difluoromethylene cation

cf2+

358

CCl₂

dichloromethylene

ccl2

359

CCl₂⁺

dichloromethylene cation

ccl2+

360

SiCl₂

Dichlorosilylene

sicl2

361

FOO

Dioxygen monofluoride radical

foo

362

ClOO

chloroperoxy radical

cloo

363

ClOO⁺

chloroperoxy cation

cloo+

364

OClO⁺

Chlorine dioxide cation

oclo+

365

ClS₂

Sulfur chloride

cls2

366

NF₂

Difluoroamino radical

nf2

367

NF₂⁺

Difluoroamino cation

nf2+

368

SF₂⁺

sulfur difluoride cation

sf2+

369

Cl₂O

Dichlorine monoxide

cl2o

370

I₃^-

triiodide

i3-

371

HCCF⁺

fluoroacetylene cation

hccf+

372

BHF₂

Difluoroborane

bhf2

373

BHCl₂

Borane, dichloro-

bhcl2

374

CH₂FI

fluoroiodomethane

ch2fi

375

CH₂ClI

chloroiodomethane

ch2cli

376

CH₂BrI

bromoiodomethane

ch2bri

377

CH₂I₂

Diiodomethane

ch2i2

378

CH₂CHF⁺

fluoroethene cation

ch2chf+

379

C₂H₃I

Vinyl iodide

c2h3i

380

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

381

C₂H₅I

Ethyl iodide

c2h5i

382

XeF₂

Xenon difluoride

xef2

383

C₄⁺

Carbon tetramer cation

c4+

384

H₂CCCCH₂

Butatriene

h2cccch2

385

CH₃CCCH₃

2-Butyne

c503173

386

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

387

B(CH₃)₃

trimethylborane

bme3

388

Al(CH₃)₃

trimethyl aluminum

tma

389

C(CH₃)₃

Tert-butyl radical

tbutyl

390

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

391

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

392

SiH(CH₃)₃

trimethylsilane

trimsi

393

C₂N₂⁺

Cyanogen cation

c2n2+

394

P₄

Phosphorus tetramer

395

C₃H₇N

Azetidine

azet

396

C₂H₈N₂

Ethylenediamine

ethdiam

397

CH₃NHNHCH₃

dimethyl hydrazine

dmh

398

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

399

Li₂O₂

dilithium dioxide

li2o2

400

K₂O₂

dipotassium dioxide

k2o2

401

B₂O₂

Diboron dioxide

b2o2

402

CO₃^--

carbonate

co3--

403

NO₃

Nitrogen trioxide

no3

404

SO₃^-

Sulfur trioxide anion

so3-

405

SO₃⁺

Sulfur trioxide cation

so3+

406

TeO₃

Tellurium trioxide

teo3

407

HCO₃^-

bicarbonate anion

hco3-

408

C₂H₂CO

cyclopropenone

c2h2co

409

HCCCHO

2-propynal

hcccho

410

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

411

H₂CS₃

thiocarbonic acid

h2cs3

412

C₂H₃NO

Nitrosoethylene

c2h3no

413

CH₃COO^-

acetate anion

ch3coo-

414

H₃BO₃

Boric acid

h3bo3

415

C₃H₄O

2-Propyn-1-ol

c107197

416

C₃H₄O

allenol

c9000071

417

C₃H₄O

Methylketene

c6004440

418

NH₂CONH₂⁺

Urea cation

urea+

419

NH₂CSNH₂

Thiourea

thiourea

420

C₂H₄O₂

1,3-dioxetane

c2h4o2

421

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

422

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

423

HCOOHH₂O

Formic acid water dimer

hcoohh2o

424

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

425

CH₃COCH₃

Acetone

acetone

426

C₂H₆O₂

1,2-Ethanediol

ethdiol

427

CH₃OOCH₃

dimethylperoxide

dmp

428

CH₃SOCH₃

Dimethyl sulfoxide

dmso

429

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

430

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

431

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

432

C₃H₇SH

1-Propanethiol

prsh

433

CH₃CHSHCH₃

2-Propanethiol

isoprsh

434

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

435

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

436

Li₂F₂

Lithium fluoride dimer

li2f2

437

Na₂F₂

Sodium Fluoride Dimer

na2f2

438

Na₂Cl₂

Disodium dichloride

na2cl2

439

C₂Cl₂

dichloroacetylene

c2cl2

440

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

441

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

442

AlF₂Cl

Aluminum chloride difluoride

alclf2

443

AlFCl₂

Aluminum dichloride fluoride

alcl2f

444

AlCl₃

Aluminum trichloride

alcl3

445

AlBr₃

Aluminum Bromide

albr3

446

ClO₃

Chlorine trioxide

clo3

447

ClO₃^-

chlorate anion

clo3-

448

BrO₃^-

Bromate anion

bro3-

449

CF₃

Trifluoromethyl radical

cf3

450

CCl₃

Trichloromethyl radical

ccl3

451

CCl₃^-

Trichloromethyl anion

ccl3-

452

CCl₃⁺

Trichloromethyl cation

ccl3+

453

SiCl₃

trichlorosilyl radical

sicl3

454

SiCl₃⁺

trichlorosilyl cation

sicl3+

455

FSSF

Difluorodisulfane

fssf

456

SeOCl₂

selenium oxychloride

seocl2

457

NF₃⁺

Nitrogen trifluoride cation

nf3+

458

SbF₃

Antimony Trifluoride

sbf3

459

SbCl₃

Antimony Trichloride

sbcl3

460

AsBr₃

Arsenic tribromide

asbr3

461

NI₃

Nitrogen triiodide

ni3

462

PI₃

Phosphorus triiodide

pi3

463

ClSSCl

Disulfur dichloride

s2cl2

464

BrF₃

Bromine trifluoride

brf3

465

IF₃

iodone trifluoride

if3

466

CHF₂Cl

difluorochloromethane

chf2cl

467

CHF₂I

difluoroiodomethane

chf2i

468

CHFClI

fluorochloroiodomethane

chfcli

469

CHCl₂I

dichloroiodomethane

chcl2i

470

CHI₃

Iodoform

chi3

471

C₂H₂F₂

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

c2h2f2e

472

C₂H₂F₂

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

c2h2f2z

473

CHClCHCl

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

chclchcle

474

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

475

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

476

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

477

CH₂CFCH₃

2-fluoropropene

2fpro

478

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

479

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

480

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

481

C₅H₅^-

cylopentadienyl anion

c5h5-

482

C₅H₆

1,3-Cyclopentadiene

c542927

483

C₅H₆

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

c78808

484

C₅H₆

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

c2004695

485

C₅H₆

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

c1574409

486

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

487

C₅H₆

Cyclopropylacetylene

c6746947

488

C₅H₇

1,3-pentadienyl radical

pdyl

489

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

490

C₅H₈

1,2-Pentadiene

c591957

491

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

492

C₅H₈

1,3-Pentadiene, (E)-

c2004708

493

C₅H₈

1,4-Pentadiene

c591935

494

C₅H₈

1-pentyne

a1pentyne

495

C₅H₈

2,3-Pentadiene

c591968

496

C₅H₈

Cyclobutane, methylene-

c1120565

497

C₅H₈

Cyclopentene

c142290

498

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

499

C₅H₁₀

1-Butene, 2-methyl-

c563462

500

C₅H₁₀

2-Butene, 2-methyl-

c513359

501

C₅H₁₀

2-Pentene, (E)-

c646048

502

C₅H₁₀

2-Pentene, (Z)-

c627203

503

C₅H₁₀

Cyclopentane

c287923

504

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

505

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

506

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

507

C₅H₁₂

Butane, 2-methyl-

buta2

508

C₅H₁₂

Pentane

pentane

509

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

510

Si(CH₃)₄

tetramethylsilane

tms

511

N₂O₃

Dinitrogen trioxide

n2o3

512

C₃H₂N₂

Malononitrile

c3h2n2

513

C₂H₃N₃

1H-1,2,4-Triazole

c288880

514

C₃H₄N₂

1H-Pyrazole

1hpyraz

515

C₄H₅N

(E)-2-Butenenitrile

c627269

516

C₄H₅N

(Z)-2-Butenenitrile

c1190767

517

C₄H₅N

2H-pyrrole

pyrrole2

518

C₄H₅N

3H-pyrrole

pyrrole3

519

C₄H₅N

Cyclopropanecarbonitrile

c5500210

520

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

521

C₃H₆N₂

3-Aminopropionitrile

c151188

522

C₅H₈

Bicyclo[2.1.0]pentane

c185944

523

C₅H₈

Spiropentane

c157404

524

C₄H₉N

Cyclobutylamine

cbam

525

C₄H₉N

Pyrrolidine

pyrrolidine

526

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

527

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

528

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

529

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

530

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

531

C₃O₂⁺

Carbon suboxide cation

c3o2+

532

CaCO₃

Calcium Carbonate

caco3

533

PO₄^---

phosphate

po4---

534

SO₄^--

sulfate

so4--

535

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

536

CHOCOOH

oxo acetic acid

oaa

537

H₂SO₄

Sulfuric acid

h2so4

538

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

539

CH₃NO₃

Methyl nitrate

ch3no3

540

C₄H₄O

Furan

furan

541

C₄H₄O⁺

Furan cation

furan+

542

C₄H₄S

Thiophene

furans

543

C₃H₄O₂

β–Propiolactone

beta

544

C₃H₄O₂

2-Propenoic acid

propenoic2

545

C₃H₄O₂

Methyl glyoxal

megly

546

C₃H₄O₂

propanedial

547

C₃H₄O₂

propenalol

548

C₂H₄O₃

trioxolane124

triox

549

CH₂CHCONH₂

Acrylamide

c79061

550

CH₅N₃S

Hydrazinecarbothioamide

c79196

551

H₂NCH₂COOH

Glycine

glycine

552

C₄H₆O

cis-2-butenal

butenal2c

553

C₄H₆O

Cyclobutanone

cbutone

554

C₄H₆O

Furan, 2,3-dihydro-

furan23h

555

C₄H₆O

Furan, 2,5-dihydro-

furan25h

556

CHOCHCHCH₃

2-Butenal

butenal2

557

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

558

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

559

C₂H₆N₂O

Urea, methyl-

c598505

560

C₃H₆O₂

1,3-Dioxolane

dioxolane

561

CH₃COOCH₃

methyl acetate

aame

562

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

563

C₃H₇NO

dimethylformamide

dmf

564

C₃H₇NO

Propanamide

propanam

565

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

566

C₄H₈O

Cyclobutanol

c2919235

567

C₄H₈O

Furan, tetrahydro-

thf

568

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

569

CH₃COCH₂CH₃

2-Butanone

buta2one

570

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

571

CHOCH₂CH₂CH₃

Butanal

butanal

572

C₃H₈O₂

1,3-Propanediol

c504632

573

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

574

C₃H₈O₂

Methane, dimethoxy-

c109875

575

C₃H₈O₂

Propylene glycol

c57556

576

C₃H₈S₂

1,3-Propanedithiol

c109808

577

C₄H₁₀O

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

butanol2

578

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

579

C₄H₁₀O

Ethoxy ethane

etoet

580

C₄H₁₀O

Propane, 2-methoxy-

c598538

581

C₄H₁₀O⁺

1-Butanol cation

butanol1+

582

C₂H₅SC₂H₅

Diethyl sulfide

etset

583

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

584

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

585

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

586

FNO₃

Fluorine nitrate

fno3

587

TiCl₄

Titanium tetrachloride

ticl4

588

ClO₄^-

perchlorate anion

clo4-

589

BF₄^-

tetrafluoroboron anion

bf4-

590

ClFO₃

Perchloryl fluoride

clfo3

591

SO₂Cl₂

Sulfuryl chloride

so2cl2

592

F₃NO

Nitrogen trifluoride oxide

f3no

593

F₃PO

Phosphoryl fluoride

pf3o

594

Cl₃PO

Phosphoryl chloride

pcl3o

595

CF₄

Carbon tetrafluoride

cf4

596

SiF₄

Silicon tetrafluoride

sif4

597

CFCl₃

Trichloromonofluoromethane

cfcl3

598

CCl₄

Carbon tetrachloride

ccl4

599

CCl₄⁺

Carbon tetrachloride cation

ccl4+

600

SiCl₄

Silane, tetrachloro-

sicl4

601

CF₃I

trifluoroiodomethane

cf3i

602

CCl₃I

trichloroiodomethane

ccl3i

603

CFClBrI

fluorochlorobromoiodomethane

cfclbri

604

CF₂I₂

difluorodiiodomethane

cf2i2

605

CCl₂I₂

dichlorodiiodomethane

ccl2i2

606

CBr₃I

tribromoiododmethane

cbr3i

607

CI₄

tetraiodomethane

ci4

608

SiI₄

silicon tetraiodide

sii4

609

C₂HF₃

Trifluoroethylene

c2hf3

610

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

611

CHClCCl₂

Trichloroethylene

chclccl2

612

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

613

HSO₃F

Fluorosulfonic acid

hso3f

614

CHClCCHCl

1,3-dichloroallene

chclcchcl

615

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

616

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

617

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

618

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

619

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

620

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

621

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

622

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

623

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

624

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

625

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

626

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

627

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

628

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

629

CH₃CClCHCH₃

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

bute2cl2e

630

CH₃CClCHCH₃

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

bute2cl2z

631

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

632

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

633

C₄H₉F

1-fluorobutane

butaf1

634

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

635

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

636

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

637

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

638

XeF₄

Xenon tetrafluoride

xef4

639

C₆H₄

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

c6h4e

640

C₆H₄

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

c6h4z

641

C₆H₄

Benzyne

benzyne

642

C₆H₅

phenyl

643

C₆H₆

2,4-Hexadiyne

hexadiyne

644

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

645

C₆H₆

Benzene

benzene

646

C₆H₆⁺

Benzene cation

c6h6+

647

C₆H₈

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

c821078

648

C₆H₈

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

hexatri135

649

C₆H₈

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

hetr234c

650

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

651

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

652

C₆H₈

3-Methylenecyclopentene

c930267

653

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

654

C₆H₈

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

c30830207

655

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

656

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

657

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

658

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

659

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

660

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

661

C₆H₁₀

1-Hexyne

hexyne1

662

C₆H₁₀

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

hexdi24ee

663

C₆H₁₀

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

hexdi24ez

664

C₆H₁₀

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

hexdi24zz

665

C₆H₁₀

2-Hexyne

c764352

666

C₆H₁₀

cyclohexene

667

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

668

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

669

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

670

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

671

C₆H₁₂

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

dmcb12t

672

C₆H₁₂

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

dmcb13t

673

C₆H₁₂

(E)-2-Hexene

e2hexene

674

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

675

C₆H₁₂

(E)-hex-3-ene

e3hexene

676

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

677

C₆H₁₂

(Z)-hex-2-ene

z2hexene

678

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

679

C₆H₁₂

3-methylenepentane

c760214

680

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

681

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

682

C₆H₁₂

Cyclohexane

cyclohexane

683

C₆H₁₂

Cyclopentane, methyl-

c96377

684

C₆H₁₂

Ethylcyclobutane

c4806615

685

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

686

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

687

C₆H₁₄

Hexane

hexane

688

C₆H₁₄

Pentane, 2-methyl-

penta2

689

C₆H₁₄

Pentane, 3-methyl-

penta3

690

C₄N₂

2-Butynedinitrile

c4n2

691

C₂H₂N₄

sym-tetrazine

ttz

692

C₃H₃N₃

1,3,5-Triazine

triazine135

693

CH₃N₅

5-Aminotetrazole

c4418615

694

C₄H₄N₂

1,3-Diazine

diazine13

695

C₄H₄N₂

Pyrazine

pyrazine

696

C₄H₄N₂

Pyridazine

pyridazine

697

C₄H₄N₂

Succinonitrile

c110612

698

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

699

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

700

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

701

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

702

C₅H₅N

E-2,4-pentadienenitrile

bdcn

703

C₅H₅N

Pyridine

pyridine

704

B₃N₃H₆

borazine

705

C₆H₆

Fulvene

fulvene

706

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

707

C₅H₇N

(E)-2-Pentenenitrile

c26294984

708

C₅H₇N

(E)-3-Pentenenitrile

c16529661

709

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

710

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

711

C₅H₇N

Cyclobutanecarbonitrile

c4426113

712

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

713

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

714

C₅H₉N

Pentanenitrile

c110598

715

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

716

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

717

C₅H₁₁N

Cyclopentanamine

cypentam

718

C₅H₁₁N

Piperidine

piper

719

C₄H₁₂N₂

1,2-Butanediamine

c4426486

720

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

721

Li₂CO₃

Lithium Carbonate

li2co3

722

C₂O₄^--

oxalate anion

c2o4

723

C₂H₃NO₃

Oxamic acid

oxamic

724

C₄H₄O₂

2(5H)-Furanone

furanone

725

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

726

C₂H₄N₂O₂

Oxalamide

oxalamide

727

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

728

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

729

C₄H₅NO

3-Methylisoxazole

isox3m

730

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

731

C₄H₅NS

4-Methylthiazole

c693958

732

C₅H₆S

Thiophene, 2-methyl-

c554143

733

C₅H₆S

Thiophene, 3-methyl-

c616444

734

C₄H₆O₂

2,3-Butanedione

c431038

735

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

736

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

737

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

738

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

739

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

740

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

741

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

742

C₄H₆OS

Vinyl sulfoxide

c1115157

743

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

744

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

745

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

746

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

747

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

748

C₄H₇NO

2-Pyrrolidinone

c616455

749

C₄H₇NO

Ethoxyacetonitrile

etoaccn

750

C₄H₇NO

Methacrylamide

c79390

751

C₄H₇NO

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

c1120645

752

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

753

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

754

CH₃CH(NH₂)COOH

Alanine

alanine

755

CH₃NHCH₂COOH

Sarcosine

sarcosine

756

NH₂CH₂CH₂COOH

β–alanine

betaalanine

757

NH₂COOC₂H₅

Urethane

urethane

758

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

759

C₅H₈O

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

c1487156

760

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

761

NH₂CONHC₂H₅

Urea, ethyl-

c625525

762

C₄H₈O₂

1,3-Dioxane

dioxan13

763

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

764

C₄H₈O₂

1,4-Dioxane

dioxan14

765

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

766

C₄H₈OS

s-Ethyl thioacetate

c625605

767

C₃H₈O₃

1,2,3-Propanetriol

glycerin

768

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

769

C₄H₉NO

Butanamide

c541355

770

C₄H₉NO

Propanamide, 2-methyl-

c563837

771

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

772

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

773

C₅H₁₀O

2-Pentanone

mpk

774

C₅H₁₀O

Cyclopentanol

c96413

775

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

776

C₅H₁₀O

Pentanal

pal

777

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

778

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

779

C₅H₁₀S

Cyclopentanethiol

c1679078

780

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

781

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

782

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

783

C₄H₁₀O₂

1,3-Butanediol

budiol13

784

C₄H₁₀O₂

1,4-Butanediol

budiol14

785

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

786

C₄H₁₀OS

Diethyl sulfoxide

c70291

787

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

788

C₄H₁₁NO

Diethylhydroxylamine

c3710847

789

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

790

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

791

C₅H₁₂O

1-Pentanol

pentanol1

792

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

793

C₅H₁₂O

2-Pentanol

peol2

794

C₅H₁₂O

3-Pentanol

pentan3ol

795

C₅H₁₂O

Butane, 1-methoxy-

meobu

796

C₅H₁₂O

Propane, 1-ethoxy-

proet

797

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

798

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

799

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

800

C₅H₁₂S

1-Pentanethiol

c110667

801

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

802

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

803

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

804

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

805

C₅H₁₂S

Ethyl propyl sulfide

c4110503

806

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

807

C₅H₁₂S

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

c6163640

808

CF₃CN

Acetonitrile, trifluoro-

cf3cn

809

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

810

B₂F₄

Diboron tetrafluoride

b2f4

811

C₂F₄

Tetrafluoroethylene

c2f4

812

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

813

C₂FCl₃

fluorotrichloroethene

c2fcl3

814

C₂Cl₄

Tetrachloroethylene

c2cl4

815

PCl₅

Phosphorus pentachloride

pcl5

816

SbCl₅

Antimony pentachloride

sbcl5

817

BrF₅

bromine pentafluoride

brf5

818

ClF₅

chlorinepentafluoride

clf5

819

IF₅

pentafluoroiodine

if5

820

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

821

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

822

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

823

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

824

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

825

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

826

C₄H₈Cl₂

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

c2211678

827

C₄H₈Cl₂

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

c4028562

828

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

829

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

830

C₆H₅CH₂

benzyl radical

benzyl

831

C₆H₅CH₃

toluene

832

C₇H₈

cycloheptatriene

cht

833

C₇H₈

Norbornadiene

norbor

834

C₇H₈

Quadricyclane

qucy

835

C₇H₁₄

cycloheptane

c7h14

836

C₇H₁₆

2-methylhexane

2mhex

837

C₇H₁₆

3-methylhexane

hex3m

838

C₇H₁₆

heptane

839

C₆H₇N

2-Methylpyridine

840

C₆H₅NH₂

aniline

841

C₆H₁₃N

2-Methylpiperidine

pip2m

842

C₆H₁₃N

cyclohexanamine

cham

843

C₆H₁₅N

triethylamine

tea

844

N₂O₅

Dinitrogen pentoxide

n2o5

845

C₄H₂O₃

Maleic Anhydride

malan

846

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

847

C₅H₄O₂

furfural

848

C₆H₅O

phenoxy radical

phenoxy

849

C₅H₅NO

2(1H)-Pyridinone

c72762006

850

C₅H₅NO

2(3H)-Pyridinone

c9000048

851

C₅H₅NO

2(5H)-Pyridinone

c9000037

852

C₅H₅NO

2-Pyridinol

c109104

853

C₅H₅NO

3(2H)-Pyridinone

c9000004

854

C₅H₅NO

3(4H)-Pyridinone

c9000026

855

C₅H₅NO

3(6H)-Pyridinone

c9000015

856

C₅H₅NO

3-Pyridinol

c109002

857

C₅H₅NO

4(1H)-Pryidinone

c9000060

858

C₅H₅NO

4(3H)-Pryidinone

c9000059

859

C₅H₅NO

4-Pyridinol

c626642

860

C₆H₅OH

phenol

861

C₆H₆O

2,4-Cyclohexadienone

c24599573

862

C₆H₅SH

Benzenethiol

phsh

863

HO₂CCHNH₂CH₂OH

Serine

serine

864

C₄H₈O₂S

Sulfolane

sulfolane

865

CH(C₂H₃)₃

trivinyl methane

tvm

866

C₆H₁₀O

cyclohexanone

chexo

867

C₆H₁₂O

hexanal

c6h12o

868

C₃H₇OC₃H₇

di-n-propyl ether

propr

869

CF₃COCl

trifluoroacetyl chloride

cf3cocl

870

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

871

CF₃CHCl₂

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

cf3chcl2

872

CHCl₂CClF₂

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

chcl2cclf2

873

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

874

C₆H₅F

Fluorobenzene

bzf

875

C₆H₅Cl

chlorobenzene

bzcl

876

C₆H₅Br

bromobenzene

bzbr

877

C₆H₅CCH

phenylacetylene

phac

878

C₆H₅CHCH₂

Styrene

styrene

879

C₈H₈

cubane

880

C₈H₈

cyclooctatetraene

cot

881

C₆H₅CH₂CH₃

Ethylbenzene

etbz

882

CH₃C₆H₄CH₃

meta-xylene

mxylene

883

CH₃C₆H₄CH₃

paraxylene

pxylene

884

C₈H₁₆

cyclooctane

cyclooct

885

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

886

C₈H₁₈

Octane

c8h18

887

C₆H₅CN

phenyl cyanide

phcn

888

C₆H₁₂N₂

Triethylenediamine

ted

889

C₄O₄^--

squarate dianion

c4o4--

890

S₈

Octasulfur

891

C₆H₄O₂

parabenzoquinone

pbq

892

C₄H₄N₂O₂

Uracil

uracil

893

C₆H₅OCH₃

Anisole

anisole

894

C₆H₁₂O₂

Methyl pivalate

c598981

895

C₆H₁₂O₂

Hexanoic acid

hexa

896

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

897

CF₂ClCFCl₂

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

cf2clcfcl2

898

CF₃CCl₃

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

cf3ccl3

899

C₂F₆

hexafluoroethane

c2f6

900

IF₇

Iodine heptafluoride

if7

901

C₆H₄F₂

metadifluorobenzene

mdfb

902

C₆H₄F₂

orthodifluorobenzene

odfb

903

C₆H₄F₂

1,4-difluorobenzene

pdfb

904

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

905

C₉H₁₂

n-propyl benzene

prbz

906

C₅H₄N₄

purine

907

C₈H₇N

Indole

indole

908

C₃H₃N₃O₃

cyanuric acid

cyanuric

909

C₆H₅NO₂

Nitrobenzene

c6h5no2

910

C₆H₅COOH

benzoic acid

benzo

911

CH₃COC₆H₅

acetophenone

acph

912

C₆H₃F₃

Benzene trifluoride 123

bzf3a

913

C₁₀H₁₆

adamantane

914

C₆N₄

Tetracyanoethylene

tcne

915

C₁₀H₂₂

Decane

decane

916

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

917

C₃F₈

perfluoropropane

c3f8

918

Fe(CO)₅

Iron pentacarbonyl

ipc

919

Fe(C₅H₅)₂

ferrocene

fecp2

920

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

921

C₁₂H₈

Acenaphthylene

acenaph

922

C₁₂H₁₀

biphenyl

923

C₁₂H₁₀

Heptalene

heptalene

924

C₆H₁₂O₆

Inositol

inositol

925

C₆F₆

hexafluorobenzene

c6f6

926

C₁₃H₁₀

Fluorene

fluorene

927

C₁₄H₁₀

Anthracene

anth

928

C₁₄H₁₀

Phenanthrene

phenanthrene

929

C₁₂H₁₀N₂

azobenzene

930

C₁₆H₁₀

Pyrene

pyrene

931

C₁₈H₁₂

Tetracene

tetracene

932

C₂₄H₁₂

Coronene

coronene

933

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. 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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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