CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP4=FULL /6-311G**

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	KH	Potassium hydride	¹Σ	C_∞v
21	Be	Beryllium atom	¹S	K_h
22	Be⁺	Beryllium atom cation	²S	K_h
23	Mg	Magnesium atom	¹S	K_h
24	Mg⁺	Magnesium atom cation	²S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	CaH	Calcium monohydride	²Σ	C_∞v
28	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
29	TiH	Titanium monohydride	⁴Φ	C_∞v
30	ZnH⁺	Zinc, protonated
31	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
32	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
33	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
34	BeH₂⁺	Beryllium dihydride cation
35	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
36	B	Boron atom	²P	K_h
37	B	Boron atom	⁴P	K_h
38	B⁺	Boron atom cation	¹S	K_h
39	Al	Aluminum atom	²P	K_h
40	Al^-	Aluminum atom anion	³P	K_h
41	Al⁺	Aluminum atom cation	¹S	K_h
42	Sc	Scandium atom	²D	K_h
43	Sc⁺	Scandium cation	³D	K_h
44	Ga	Gallium atom	²P
45	Ga^-	Gallium atom anion	³P	O_h
46	Ga⁺	Gallium atom cation	¹S
47	BH	Boron monohydride	¹Σ	C_∞v
48	BH	Boron monohydride	³Π	C_∞v
49	BH^-	boron monohydride anion	⁴Σ	C_∞v
50	ScH	Scandium monohydride	¹Σ	C_∞v
51	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
52	GaH	Gallium monohydride	¹Σ	C_∞v
53	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
54	BH₂^-	boron dihydride anion	³B₁	C_2v
55	BH₂^-	boron dihydride anion	¹A₁	C_2v
56	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
57	BH₃	boron trihydride	¹A₁^'	D_3h
58	BH₃⁺	boron trihydride cation	²B₂	C_2v
59	BH₃⁺	boron trihydride cation		C_2v
60	AlH₃	aluminum trihydride	¹A₁^'	D_3h
61	AlH₃^-	aluminum trihydride anion		C_3v
62	ScH₃	Scandium trihydride	¹A₁^'	D_3h
63	ScH₃	Scandium trihydride	¹A₁	C_3v
64	GaH₃	Gallium trihydride	¹A₁^'	D_3h
65	BH₄	borohydride	²B₂	C_2v
66	BH₄^-	borohydride anion	¹A₁	T_d
67	C	Carbon atom	³P₀	K_h
68	C	Carbon atom	³P₁	K_h
69	C^-	Carbon atom anion	²D	K_h
70	C⁺	Carbon atom cation	²P	K_h
71	Si	Silicon atom	³P	K_h
72	Si	Silicon atom	¹S	K_h
73	Si^-	Silicon atom anion	⁴S	K_h
74	Si⁺	Silicon atom cation	²P	K_h
75	Ge^-	Germanium anion	⁴S	K_h
76	Ge⁺	Germanium cation	²P	K_h
77	SiH	Silylidyne	²Π	C_∞v
78	SiH^-	silicon monohydride anion	³Σ	C_∞v
79	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
80	GeH	germylidene	²Π	C_∞v
81	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
82	CH₂	Methylene	³B₁	C_2v
83	CH₂	Methylene	³Σ_G	D_∞h
84	CH₂	Methylene	¹A₁	C_2v
85	CH₂^-	methylene anion	²B₁	C_2v
86	CH₂⁺	methylene cation	²A₁	C_2v
87	CH₂⁺	methylene cation	²Π	D_∞h
88	SiH₂	silicon dihydride	³B₁	C_2v
89	GeH₂	germylene	¹A₁	C_2v
90	GeH₂^-	germylene anion	²B₁	C_2v
91	CH₃	Methyl radical	²A₁	D_3h
92	CH₃^-	methyl anion	¹A₁	C_3v
93	CH₃⁺	methyl cation	¹A₁^'	D_3h
94	SiH₃	Silyl radical	²A₁	C_3v
95	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
96	GeH₃⁺	germyl cation	¹A₁^'	D_3h
97	CD₄	methane-d4	¹A₁	T_d
98	CH₂D₂	methane-d2	¹A₁	C_2v
99	CH₃D	methane-d	¹A₁	C_3v
100	CH₄	Methane	¹A₁	T_d
101	CH₄^-	Methane anion	²A₁	T_d
102	CH₄^-	Methane anion	²A₁	C_3v
103	CHD₃	methane-d3	¹A₁	C_3v
104	SiH₂D₂	silane-d2
105	SiH₄	Silane	¹A₁	T_d
106	GeH₄	Germane	¹A₁	T_d
107	SiH₅⁺	Silane, protonated
108	N	Nitrogen atom	⁴S	K_h
109	N	Nitrogen atom	²D	K_h
110	N⁺	Nitrogen atom cation	³P	K_h
111	P	Phosphorus atom	⁴S	K_h
112	V	Vanadium atom	⁴F	K_h
113	V⁺	Vanadium atom cation	⁵D	K_h
114	As	Arsenic atomic	⁴S	K_h
115	As^-	Arsenic anion	³P	K_h
116	As⁺	Arsenic cation	³P	K_h
117	PH	phosphorus monohydride	³Σ^-	C_∞v
118	AsH	Arsenic monohydride	¹Σ	C_∞v
119	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
120	NH₂	Amino radical	²B₁	C_2v
121	NH₂⁺	Amino cation	³B₁	C_2v
122	NH₂⁺	Amino cation	¹A₁	C_2v
123	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
124	NH₃	Ammonia	¹A₁	C_3v
125	NH₃^-	Ammonia anion	²A₁	C_3v
126	NH₃⁺	ammonia cation	²A₂^"	D_3h
127	PH₃	Phosphine	¹A₁	C_3v
128	PH₃⁺	Phosphine cation	²A₁	C_3v
129	AsH₃	Arsine	¹A₁	C_3v
130	NH₄	Ammonium radical
131	NH₄⁺	ammonium cation	¹A₁	T_d
132	PH₄	Phosphoranyl radical
133	PH₄⁺	phosphonium cation
134	O	Oxygen atom	³S	K_h
135	O⁺	Oxygen atom cation	⁴S	K_h
136	S	Sulfur atom	³P	K_h
137	S	Sulfur atom
138	S^-	Sulfur atom anion	²P	K_h
139	S⁺	Sulfur atom cation	⁴S	K_h
140	Se	Selenium atom	³P	K_h
141	Se^-	Selenium atom anion	²P	K_h
142	Se⁺	Selenium atom cation	⁴S	K_h
143	OH	Hydroxyl radical	²Π	C_∞v
144	OH^-	hydroxide anion	¹Σ	C_∞v
145	OH⁺	hydoxyl cation	³Σ	C_∞v
146	HS	Mercapto radical	²Π	C_∞v
147	HS^-	mercapto anion	¹Σ	C_∞v
148	HS⁺	sulfur monohydride cation	³Σ	C_∞v
149	CrH	Chromium hydride	⁶Σ	C_∞v
150	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
151	HSe	Selenium monohydride	²Π	C_∞v
152	HSe^-	selenium monohydride anion	¹Σ	C_∞v
153	HSe⁺	selenium monohydride cation	³Σ	C_∞v
154	H₂O	Water	¹A₁	C_2v
155	H₂O^-	water anion	²A₁	C_2v
156	H₂O^-	water anion	²A^'	C_s
157	H₂O⁺	water cation	²B₁	C_2v
158	HDO	Water-d1	¹A₁	C_2v
159	H₂S	Hydrogen sulfide	¹A₁	C_2v
160	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
161	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
162	H₂Se	Hydrogen selenide	¹A₁	C_2v
163	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
164	H₃O⁺	hydronium cation	¹A₁	C_3v
165	H₃S⁺	Sulfonium cation	¹A₁	C_3v
166	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
167	F	Fluorine atom	²P	K_h
168	F^-	Fluorine atom anion	¹S	K_h
169	F⁺	Fluorine atom cation	³S	K_h
170	F⁺	Fluorine atom cation	¹D	K_h
171	Cl	Chlorine atom	²P	K_h
172	Cl^-	Chlorine atom anion	¹S	K_h
173	Cl⁺	Chlorine atom cation	³P	K_h
174	Cl⁺	Chlorine atom cation	¹D	K_h
175	Br	Bromine atom	²P	K_h
176	Br^-	Bromine atom anion	¹S	K_h
177	Br⁺	Bromine atom cation	³P	K_h
178	HF	Hydrogen fluoride	¹Σ	C_∞v
179	HCl	Hydrogen chloride	¹Σ	C_∞v
180	HCl⁺	hydrogen chloride cation	²Π	C_∞v
181	HBr	hydrogen bromide	¹Σ	C_∞v
182	HBr^-	hydrogen bromide anion	²Σ	C_∞v
183	HBr⁺	hydrogen bromide cation	²Π	C_∞v
184	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
185	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
186	Ne	Neon atom	¹S	K_h
187	Ne	Neon atom
188	Ne⁺	Neon atom cation	²P	K_h
189	Ar	Argon atom	¹S	K_h
190	Kr	Krypton atom	¹S	K_h
191	Kr⁺	Krypton cation	²P	K_h
192	HeLi⁺	Helium Lithium cation
193	NeH	neon hydrogen	²Σ	C_∞v
194	ArH⁺	Argon hydride cation	¹Σ	C_∞v
195	KrH⁺	Protonated Krypton	¹Σ	C_∞v
196	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
197	Li₂	Lithium diatomic	¹Σ_g	D_∞v
198	Na₂	Sodium diatomic	¹Σ_g	D_∞h
199	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
200	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
201	NaK⁺	Sodium Potassium diatomic cation		1
202	K₂	Potassium diatomic	¹Σ_g	D_∞h
203	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
204	Be₂	Beryllium diatomic	³Π_g	D_∞h
205	BeMg	Beryllium Magnesium	¹Σ	C_∞v
206	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
207	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
208	LiB	Lithium boride	³Π	C_∞v
209	LiAl	Lithium Aluminum
210	NaAl	Sodium aluminum	¹Σ	C_∞v
211	BeB	Beryllium monoboride	²Π	C_∞v
212	B₂	Boron diatomic	³Σ_g	D_∞h
213	B₂	Boron diatomic	¹Σ_g	D_∞h
214	B₂	Boron diatomic	⁵Σ_u	D_∞h
215	B₂⁺	Boron diatomic cation	²Π	D_∞h
216	BAl	Boron Aluminum	³Σ	C_∞v
217	BGa	Boron Gallium	³Σ	C_∞v
218	AlGa	Aluminum Gallium	³Σ	C_∞v
219	AlGa	Aluminum Gallium	¹Σ	C_∞v
220	Ga₂	Gallium diatomic	³P_iu
221	HBBH	Diborane(2)	³Σ_G	D_∞h
222	LiBH₄	Lithium borohydride	¹A₁	C_3v
223	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
224	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
225	B₂H₆	Diborane	¹A_g	D_2h
226	B₂H₆⁺	Diborane cation
227	Al₂H₆	dialane	¹A_G	D_2h
228	Ga₂H₆	digallane	¹A_G	D_2h
229	LiC	Lithium Carbide	⁴Σ	C_∞v
230	BeC	Beryllium Carbide	³Σ^-	C_∞v
231	BeC	Beryllium Carbide
232	CaC	Calcium monocarbide
233	BC	boron monocarbide	⁴Σ^-	C_∞v
234	AlC	Aluminum carbide	⁴Σ	C_∞v
235	BSi	Boron silicide	⁴Σ	C_∞v
236	BSi	Boron silicide	²Σ	C_∞v
237	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
238	C₂	Carbon diatomic	³Σ_g^-
239	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
240	SiC	silicon monocarbide	³Σ	C_∞v
241	SiC	silicon monocarbide	¹Σ	C_∞v
242	SiGe	Silicon Germanium
243	C₂H	Ethynyl radical	²Σ	C_∞v
244	C₂H^-	Ethynyl anion	¹Σ	C_∞v
245	C₂H₂	Acetylene	¹Σ_g	D_∞h
246	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
247	C₂H₂⁺	acetylene cation
248	CCH₂	vinylidene	³B₂	C_2v
249	H₂CC^-	vinylidene anion
250	HCCH^-	acetylene anion
251	HCCH^-	acetylene anion
252	CH₃Li	methyl lithium	¹A₁	C_3v
253	CH₂BH	methyleneborane	¹A₁	C_2v
254	C₂H₃	vinyl	²A^'	C_s
255	C₂H₃^-	vinyl anion	¹A^'	C_s
256	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
257	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
258	C₂H₄	Ethylene	¹A_g	D_2h
259	C₂H₄^-	Ethylene anion	²A_g	C_2h
260	C₂H₄⁺	Ethylene cation	²B₃	D₂
261	Si₂H₄	Disilene
262	CH₃BH₂	methylborane	¹A^'	C_s
263	C₂H₅	Ethyl radical	²A^'	C_s
264	C₂H₅^-	Ethyl anion	¹A^'	C_s
265	C₂H₆	Ethane	¹A_1g	D_3d
266	C₂H₆	Ethane	¹A₁^'	D_3h
267	Si₂H₆	disilane	¹E_u	D_3d
268	LiP	Lithium monophosphide
269	LiP	Lithium monophosphide
270	BeN	Beryllium mononitride	⁴Σ	C_∞v
271	BeN	Beryllium mononitride	²Π	C_∞v
272	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
273	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
274	MgN	Magnesium Nitride
275	MgN	Magnesium Nitride
276	BP	Boron monophosphide	³Π	C_∞v
277	BP	Boron monophosphide	¹Σ	C_∞v
278	AlP	Aluminum monophosphide	³Σ	C_∞v
279	AlP	Aluminum monophosphide	³Π	C_∞v
280	AlP	Aluminum monophosphide	¹Σ	C_∞v
281	GaN	Gallium mononitride	³Π	C_∞v
282	GaN	Gallium mononitride	¹Σ	C_∞v
283	GaP	Gallium monophosphide	³Σ	C_∞v
284	GaP	Gallium monophosphide	¹Σ	C_∞v
285	GaAs	Gallium arsenide	³Π
286	GaAs	Gallium arsenide	¹Σ
287	BN	boron nitride	³Π	C_∞v
288	BN	boron nitride	¹Σ	C_∞v
289	CN	Cyano radical	²Σ	C_∞v
290	CN^-	cyanide anion	¹Σ	C_∞v
291	SiP	Silicon monophosphide	²Π	C_∞v
292	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
293	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
294	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
295	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
296	AsN	Arsenic mononitride	¹Σ	C_∞v
297	AsP	Arsenic monophosphide	¹Σ	C_∞v
298	HCN	Hydrogen cyanide	¹Σ	C_∞v
299	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
300	HNC⁺	hydrogen isocyanide cation
301	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
302	LiNH₂	lithium amide
303	HBNH	Boranimine	¹Σ	C_∞v
304	CNH₂	Aminomethylidyne radical	²B₂	C_2v
305	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
306	HCNH	methyleneazane	²A^'	CS cis
307	HCNH	methyleneazane	²A^'	CS trans
308	N₂H₂	(E)-diazene	¹A_g	C_2h
309	N₂H₂	(Z)-Diazene	¹A₁	C_2v
310	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
311	CH₂NH	Methanimine	¹A^'	C_s
312	CH₂NH⁺	Methanimine cation
313	CHNH₂	aminomethylene
314	CHNH₂⁺	Aminocarbene cation
315	CH₂PH	Phosphaethene	¹A^'	C_s
316	BH₂NH₂	Boranamine
317	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
318	N₂H₄	Hydrazine	¹A	C₂
319	N₂H₄⁺	hydrazine cation	²A_G	C_2h
320	CH₃NH₂	methyl amine	¹A^'	C_s
321	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
322	SiH₃NH₂	Silane, amino
323	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
324	BH₃PH₃	borane phosphine
325	BH₃NH₃	borane ammonia	¹A₁	C_3v
326	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
327	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
328	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
329	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
330	N₂H₇⁺	ammonia ammonium dimer
331	LiO	lithium oxide	²Σ	C_∞v
332	LiS	Lithium monosulfide	²Π	C_∞v
333	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
334	NaO	sodium monoxide	²Σ	C_∞v
335	KO	Potassium monoxide	²Σ	C_∞v
336	KO⁺	Potassium monoxide cation	³Σ	C_∞v
337	NaS	Sodium sulfide	²Π	C_∞v
338	BeO	beryllium oxide	¹Σ	C_∞v
339	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
340	CaO	Calcium monoxide	¹Σ	C_∞v
341	CaS	Calcium sulfide	¹Σ	C_∞v
342	BO	boron monoxide	²Σ	C_∞v
343	ScO	Scandium monoxide	²Σ	C_∞v
344	GaO	Gallium monoxide	²Σ	C_∞v
345	CO	Carbon monoxide	¹Σ	C_∞v
346	CO^-	carbon monoxide anion	²Π	C_∞v
347	CO⁺	carbon monoxide cation	²Σ	C_∞v
348	TiO	Titanium monoxide	³Δ	C_∞v
349	GeO	Germanium monoxide	¹Σ	C_∞v
350	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
351	GeS	Germanium monosulfide	¹Σ	C_∞v
352	SiSe	Silicon Monoselenide
353	SiSe⁺	Silicon Monoselenide cation
354	NO	Nitric oxide	²Π	C_∞v
355	NO^-	nitric oxide anion	³Σ	C_∞v
356	NO⁺	nitric oxide cation	¹Σ	C_∞v
357	NS	Mononitrogen monosulfide	²Π	C_∞v
358	NS^-	nitrogen sulfide anion	³Σ	C_∞v
359	PO	Phosphorus monoxide	²Π	C_∞v
360	PS	phosphorus sulfide	²Σ	C_∞v
361	VO	Vanadium monoxide	⁴Σ^-
362	NSe	Nitrogen monoselenide	²Π	C_∞v
363	AsS	Arsenic monosulfide	²Π	C_∞v
364	PSe	Phosphorus monoselenide	²Π	C_∞v
365	AsSe	Arsenic monoselenide	²Π	C_∞v
366	O₂	Oxygen diatomic	³Σ_g	D_∞h
367	O₂	Oxygen diatomic	¹Δ_g	D_∞h
368	O₂^-	oxygen diatomic anion	²Π	D_∞h
369	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
370	SO	Sulfur monoxide	³Σ	C_∞v
371	SO⁺	sulfur monoxide cation	²Π	C_∞v
372	S₂	Sulfur diatomic	³Σ_g	D_∞h
373	SeO	Selenium monoxide	³Σ	C_∞v
374	LiOH	lithium hydroxide	¹Σ	C_∞v
375	KOH	Potassium hydroxide	¹Σ	C_∞v
376	BeOH	beryllium monohydroxide	²A^'	C_s
377	BeOH	beryllium monohydroxide	²Σ	C_∞v
378	HBO	Boron hydride oxide	¹Σ	C_∞v
379	COH	Hydroxymethylidyne
380	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
381	HCO^-	formyl anion	¹A^'	C_s
382	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
383	NOH	Hydroxyimidogen	³A^"	C_s
384	NOH⁺	O-protonated nitric oxide	²A^'	C_s
385	HO₂	Hydroperoxy radical	²A^"	C_s
386	HO₂⁺	Hydroperoxy cation	³A^"	C_s
387	HSO⁺	Sulfur Monoxide, S-protonated
388	SOH	Sulfur Hydroxide
389	SOH⁺	Sulfur Monoxide, protonated
390	HS₂	Thiosulfeno radical	²A^"	C_s
391	H₂CO	Formaldehyde	¹A₁	C_2v
392	H₂CO^-	formaldehyde anion	²A^'	C_s
393	H₂CO^-	formaldehyde anion
394	H₂CO⁺	formaldehyde cation	²B₂	C_2v
395	HOCH	hydroxycarbene	¹A^'	CS trans
396	HOCH	hydroxycarbene	¹A^'	CS cis
397	H₂CS	Thioformaldehyde	¹A₁	C_2v
398	H₂CS^-	thioformaldehyde anion
399	H₂CS^-	thioformaldehyde anion
400	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
401	H₂NO	nitroxide	²B₁	C_2v
402	H₂NO	nitroxide	²A^'	C_s
403	H₂O₂	Hydrogen peroxide	¹A	C₂
404	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
405	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
406	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
407	H₂OO	water oxide
408	HOSH	hydrogen thioperoxide
409	H₂S₂	Disulfane	¹A	C₂
410	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
411	CH₂OH	Hydroxymethyl radical	²A	C₁
412	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
413	CH₃O^-	methoxy anion	¹A₁	C_3v
414	CH₃O⁺	Methoxy cation	³A₁	C_3v
415	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
416	NH₂OH	hydroxylamine	¹A^'	C_s
417	NH₂OH⁺	Hydroxylamine cation
418	NH₃O	Ammonia Oxide	¹A₁	C_3v
419	H₂POH	Phosphinous acid	¹A₁^'	CS trans
420	H₂POH	Phosphinous acid	¹A₁^'	CS cis
421	H₃PO	Phosphine oxide	¹A₁	C_3v
422	NH₂SH	Thiohydroxylamine
423	NH₂SH	Thiohydroxylamine
424	NH₃S	sulfidoazane
425	CH₃OH	Methyl alcohol	¹A^'	C_s
426	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
427	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
428	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
429	CH₃OH⁺	Methyl alcohol cation	²A	C₁
430	CH₃SH	Methanethiol	¹A^'	C_s
431	CH₃SH⁺	Methanethiol cation	²A^"	C_s
432	SiH₃OH	silanol
433	NH₂OH₂⁺	protonated hydroxylamine
434	NH₃OH⁺	N-protonated hydroxylamine
435	H₂OH₂O	water dimer	¹A^'	C_s
436	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
437	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
438	LiF	lithium fluoride	¹Σ	C_∞v
439	LiCl	lithium chloride	¹Σ	C_∞v
440	NaF	sodium fluoride	¹Σ	C_∞v
441	NaF⁺	sodium fluoride cation	²Σ	C_∞v
442	NaCl	Sodium Chloride	¹Σ	C_∞v
443	LiBr	Lithium Bromide	¹Σ	C_∞v
444	LiF⁺	lithium fluoride cation	²Π	C_∞v
445	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
446	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
447	TiCl	Titanium Monochloride	⁴Σ	C_∞v
448	ZnF	Zinc monofluoride	²Σ	C_∞v
449	CaBr	Calcium monobromide
450	BF	Boron monofluoride	¹Σ	C_∞v
451	AlCl	Aluminum monochloride	¹Σ	C_∞v
452	ScF	Scandium monofluoride	¹Σ	C_∞v
453	BBr	Boron monobromide	¹Σ	C_∞v
454	GaF	Gallium monofluoride	¹Σ	C_∞v
455	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
456	AlBr	Aluminum monobromide
457	GaCl	Gallium monochloride	¹Σ_G	C_∞v
458	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
459	CF	Fluoromethylidyne	²Π	C_∞v
460	SiF	silicon monofluoride	²Π	C_∞v
461	SiF^-	silicon monofluoride anion	³Σ	C_∞v
462	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
463	CBr	Carbon monobromide	²Π	C_∞v
464	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
465	GeCl⁺	Germanium monochloride cation
466	SiBr	Silicon monobromide	²Π	C_∞v
467	SiBr⁺	Silicon monobromide cation
468	NCl	nitrogen monochloride	³Σ	C_∞v
469	AsF	Arsenic monofluoride	³Σ	C_∞v
470	AsF	Arsenic monofluoride	¹Δ	C_∞v
471	NBr	nitrogen monobromide	³Σ^-	C_∞v
472	AsCl	Arsenic monochloride	³Σ	C_∞v
473	PBr	Phosphorus monobromide
474	FO	Oxygen monofluoride	²Π	C_∞v
475	SF	Monosulfur monofluoride	²Π	C_∞v
476	SCl	sulfur monochloride	²Π	C_∞v
477	BrO	Bromine monoxide	²Π	C_∞v
478	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
479	SeF	Selenium monofluoride	²Π	C_∞v
480	SeCl	Selenium monochloride	²Π	C_∞v
481	BrCl	Bromine monochloride	¹Σ	C_∞v
482	F₂	Fluorine diatomic	¹Σ_g	D_∞h
483	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
484	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
485	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
486	ClF⁺	clorine monofluoride cation	²Π	C_∞v
487	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
488	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
489	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
490	BrF	Bromine monofluoride	¹Σ	C_∞v
491	Br₂	Bromine diatomic	¹Σ_g	D_∞h
492	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
493	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
494	HCF	Fluoromethylene	¹A^'	C_s
495	HCF	Fluoromethylene	³A^"	C_s
496	HCCl	Chloromethylene	¹A^'	C_s
497	HCCl	Chloromethylene	³A^"	C_s
498	HOCl	hypochlorous acid	¹A^'	C_s
499	HOCl⁺	hypochlorous acid cation
500	HOBr	Hypobromous acid	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

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 cation

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

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

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

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 anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

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

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

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

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

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

CH₃D

methane-d

¹A₁

C_3v

100

CH₄

Methane

¹A₁

T_d

101

CH₄^-

Methane anion

²A₁

T_d

102

CH₄^-

Methane anion

²A₁

C_3v

103

CHD₃

methane-d3

¹A₁

C_3v

104

SiH₂D₂

silane-d2

105

SiH₄

Silane

¹A₁

T_d

106

GeH₄

Germane

¹A₁

T_d

107

SiH₅⁺

Silane, protonated

108

Nitrogen atom

⁴S

K_h

109

Nitrogen atom

²D

K_h

110

N⁺

Nitrogen atom cation

³P

K_h

111

Phosphorus atom

⁴S

K_h

112

Vanadium atom

⁴F

K_h

113

V⁺

Vanadium atom cation

⁵D

K_h

114

Arsenic atomic

⁴S

K_h

115

As^-

Arsenic anion

³P

K_h

116

As⁺

Arsenic cation

³P

K_h

117

phosphorus monohydride

³Σ^-

C_∞v

118

AsH

Arsenic monohydride

¹Σ

C_∞v

119

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

120

NH₂

Amino radical

²B₁

C_2v

121

NH₂⁺

Amino cation

³B₁

C_2v

122

NH₂⁺

Amino cation

¹A₁

C_2v

123

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

124

NH₃

Ammonia

¹A₁

C_3v

125

NH₃^-

Ammonia anion

²A₁

C_3v

126

NH₃⁺

ammonia cation

²A₂^"

D_3h

127

PH₃

Phosphine

¹A₁

C_3v

128

PH₃⁺

Phosphine cation

²A₁

C_3v

129

AsH₃

Arsine

¹A₁

C_3v

130

NH₄

Ammonium radical

131

NH₄⁺

ammonium cation

¹A₁

T_d

132

PH₄

Phosphoranyl radical

133

PH₄⁺

phosphonium cation

134

Oxygen atom

³S

K_h

135

O⁺

Oxygen atom cation

⁴S

K_h

136

Sulfur atom

³P

K_h

137

Sulfur atom

138

S^-

Sulfur atom anion

²P

K_h

139

S⁺

Sulfur atom cation

⁴S

K_h

140

Selenium atom

³P

K_h

141

Se^-

Selenium atom anion

²P

K_h

142

Se⁺

Selenium atom cation

⁴S

K_h

143

Hydroxyl radical

²Π

C_∞v

144

OH^-

hydroxide anion

¹Σ

C_∞v

145

OH⁺

hydoxyl cation

³Σ

C_∞v

146

Mercapto radical

²Π

C_∞v

147

HS^-

mercapto anion

¹Σ

C_∞v

148

HS⁺

sulfur monohydride cation

³Σ

C_∞v

149

CrH

Chromium hydride

⁶Σ

C_∞v

150

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

151

HSe

Selenium monohydride

²Π

C_∞v

152

HSe^-

selenium monohydride anion

¹Σ

C_∞v

153

HSe⁺

selenium monohydride cation

³Σ

C_∞v

154

H₂O

Water

¹A₁

C_2v

155

H₂O^-

water anion

²A₁

C_2v

156

H₂O^-

water anion

²A^'

C_s

157

H₂O⁺

water cation

²B₁

C_2v

158

HDO

Water-d1

¹A₁

C_2v

159

H₂S

Hydrogen sulfide

¹A₁

C_2v

160

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

161

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

162

H₂Se

Hydrogen selenide

¹A₁

C_2v

163

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

164

H₃O⁺

hydronium cation

¹A₁

C_3v

165

H₃S⁺

Sulfonium cation

¹A₁

C_3v

166

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

167

Fluorine atom

²P

K_h

168

F^-

Fluorine atom anion

¹S

K_h

169

F⁺

Fluorine atom cation

³S

K_h

170

F⁺

Fluorine atom cation

¹D

K_h

171

Chlorine atom

²P

K_h

172

Cl^-

Chlorine atom anion

¹S

K_h

173

Cl⁺

Chlorine atom cation

³P

K_h

174

Cl⁺

Chlorine atom cation

¹D

K_h

175

Bromine atom

²P

K_h

176

Br^-

Bromine atom anion

¹S

K_h

177

Br⁺

Bromine atom cation

³P

K_h

178

Hydrogen fluoride

¹Σ

C_∞v

179

HCl

Hydrogen chloride

¹Σ

C_∞v

180

HCl⁺

hydrogen chloride cation

²Π

C_∞v

181

HBr

hydrogen bromide

¹Σ

C_∞v

182

HBr^-

hydrogen bromide anion

²Σ

C_∞v

183

HBr⁺

hydrogen bromide cation

²Π

C_∞v

184

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

185

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

186

Neon atom

¹S

K_h

187

Neon atom

188

Ne⁺

Neon atom cation

²P

K_h

189

Argon atom

¹S

K_h

190

Krypton atom

¹S

K_h

191

Kr⁺

Krypton cation

²P

K_h

192

HeLi⁺

Helium Lithium cation

193

NeH

neon hydrogen

²Σ

C_∞v

194

ArH⁺

Argon hydride cation

¹Σ

C_∞v

195

KrH⁺

Protonated Krypton

¹Σ

C_∞v

196

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

197

Li₂

Lithium diatomic

¹Σ_g

D_∞v

198

Na₂

Sodium diatomic

¹Σ_g

D_∞h

199

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

200

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

201

NaK⁺

Sodium Potassium diatomic cation

202

K₂

Potassium diatomic

¹Σ_g

D_∞h

203

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

204

Be₂

Beryllium diatomic

³Π_g

D_∞h

205

BeMg

Beryllium Magnesium

¹Σ

C_∞v

206

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

207

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

208

LiB

Lithium boride

³Π

C_∞v

209

LiAl

Lithium Aluminum

210

NaAl

Sodium aluminum

¹Σ

C_∞v

211

BeB

Beryllium monoboride

²Π

C_∞v

212

B₂

Boron diatomic

³Σ_g

D_∞h

213

B₂

Boron diatomic

¹Σ_g

D_∞h

214

B₂

Boron diatomic

⁵Σ_u

D_∞h

215

B₂⁺

Boron diatomic cation

²Π

D_∞h

216

BAl

Boron Aluminum

³Σ

C_∞v

217

BGa

Boron Gallium

³Σ

C_∞v

218

AlGa

Aluminum Gallium

³Σ

C_∞v

219

AlGa

Aluminum Gallium

¹Σ

C_∞v

220

Ga₂

Gallium diatomic

³P_iu

221

HBBH

Diborane(2)

³Σ_G

D_∞h

222

LiBH₄

Lithium borohydride

¹A₁

C_3v

223

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

224

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

225

B₂H₆

Diborane

¹A_g

D_2h

226

B₂H₆⁺

Diborane cation

227

Al₂H₆

dialane

¹A_G

D_2h

228

Ga₂H₆

digallane

¹A_G

D_2h

229

LiC

Lithium Carbide

⁴Σ

C_∞v

230

BeC

Beryllium Carbide

³Σ^-

C_∞v

231

BeC

Beryllium Carbide

232

CaC

Calcium monocarbide

233

boron monocarbide

⁴Σ^-

C_∞v

234

AlC

Aluminum carbide

⁴Σ

C_∞v

235

BSi

Boron silicide

⁴Σ

C_∞v

236

BSi

Boron silicide

²Σ

C_∞v

237

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

238

C₂

Carbon diatomic

³Σ_g^-

239

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

240

SiC

silicon monocarbide

³Σ

C_∞v

241

SiC

silicon monocarbide

¹Σ

C_∞v

242

SiGe

Silicon Germanium

243

C₂H

Ethynyl radical

²Σ

C_∞v

244

C₂H^-

Ethynyl anion

¹Σ

C_∞v

245

C₂H₂

Acetylene

¹Σ_g

D_∞h

246

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

247

C₂H₂⁺

acetylene cation

248

CCH₂

vinylidene

³B₂

C_2v

249

H₂CC^-

vinylidene anion

250

HCCH^-

acetylene anion

251

HCCH^-

acetylene anion

252

CH₃Li

methyl lithium

¹A₁

C_3v

253

CH₂BH

methyleneborane

¹A₁

C_2v

254

C₂H₃

vinyl

²A^'

C_s

255

C₂H₃^-

vinyl anion

¹A^'

C_s

256

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

257

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

258

C₂H₄

Ethylene

¹A_g

D_2h

259

C₂H₄^-

Ethylene anion

²A_g

C_2h

260

C₂H₄⁺

Ethylene cation

²B₃

D₂

261

Si₂H₄

Disilene

262

CH₃BH₂

methylborane

¹A^'

C_s

263

C₂H₅

Ethyl radical

²A^'

C_s

264

C₂H₅^-

Ethyl anion

¹A^'

C_s

265

C₂H₆

Ethane

¹A_1g

D_3d

266

C₂H₆

Ethane

¹A₁^'

D_3h

267

Si₂H₆

disilane

¹E_u

D_3d

268

LiP

Lithium monophosphide

269

LiP

Lithium monophosphide

270

BeN

Beryllium mononitride

⁴Σ

C_∞v

271

BeN

Beryllium mononitride

²Π

C_∞v

272

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

273

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

274

MgN

Magnesium Nitride

275

MgN

Magnesium Nitride

276

Boron monophosphide

³Π

C_∞v

277

Boron monophosphide

¹Σ

C_∞v

278

AlP

Aluminum monophosphide

³Σ

C_∞v

279

AlP

Aluminum monophosphide

³Π

C_∞v

280

AlP

Aluminum monophosphide

¹Σ

C_∞v

281

GaN

Gallium mononitride

³Π

C_∞v

282

GaN

Gallium mononitride

¹Σ

C_∞v

283

GaP

Gallium monophosphide

³Σ

C_∞v

284

GaP

Gallium monophosphide

¹Σ

C_∞v

285

GaAs

Gallium arsenide

³Π

286

GaAs

Gallium arsenide

¹Σ

287

boron nitride

³Π

C_∞v

288

boron nitride

¹Σ

C_∞v

289

Cyano radical

²Σ

C_∞v

290

CN^-

cyanide anion

¹Σ

C_∞v

291

SiP

Silicon monophosphide

²Π

C_∞v

292

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

293

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

294

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

295

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

296

AsN

Arsenic mononitride

¹Σ

C_∞v

297

AsP

Arsenic monophosphide

¹Σ

C_∞v

298

HCN

Hydrogen cyanide

¹Σ

C_∞v

299

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

300

HNC⁺

hydrogen isocyanide cation

301

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

302

LiNH₂

lithium amide

303

HBNH

Boranimine

¹Σ

C_∞v

304

CNH₂

Aminomethylidyne radical

²B₂

C_2v

305

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

306

HCNH

methyleneazane

²A^'

CS cis

307

HCNH

methyleneazane

²A^'

CS trans

308

N₂H₂

(E)-diazene

¹A_g

C_2h

309

N₂H₂

(Z)-Diazene

¹A₁

C_2v

310

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

311

CH₂NH

Methanimine

¹A^'

C_s

312

CH₂NH⁺

Methanimine cation

313

CHNH₂

aminomethylene

314

CHNH₂⁺

Aminocarbene cation

315

CH₂PH

Phosphaethene

¹A^'

C_s

316

BH₂NH₂

Boranamine

317

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

318

N₂H₄

Hydrazine

¹A

C₂

319

N₂H₄⁺

hydrazine cation

²A_G

C_2h

320

CH₃NH₂

methyl amine

¹A^'

C_s

321

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

322

SiH₃NH₂

Silane, amino

323

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

324

BH₃PH₃

borane phosphine

325

BH₃NH₃

borane ammonia

¹A₁

C_3v

326

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

327

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

328

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

329

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

330

N₂H₇⁺

ammonia ammonium dimer

331

LiO

lithium oxide

²Σ

C_∞v

332

LiS

Lithium monosulfide

²Π

C_∞v

333

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

334

NaO

sodium monoxide

²Σ

C_∞v

335

Potassium monoxide

²Σ

C_∞v

336

KO⁺

Potassium monoxide cation

³Σ

C_∞v

337

NaS

Sodium sulfide

²Π

C_∞v

338

BeO

beryllium oxide

¹Σ

C_∞v

339

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

340

CaO

Calcium monoxide

¹Σ

C_∞v

341

CaS

Calcium sulfide

¹Σ

C_∞v

342

boron monoxide

²Σ

C_∞v

343

ScO

Scandium monoxide

²Σ

C_∞v

344

GaO

Gallium monoxide

²Σ

C_∞v

345

Carbon monoxide

¹Σ

C_∞v

346

CO^-

carbon monoxide anion

²Π

C_∞v

347

CO⁺

carbon monoxide cation

²Σ

C_∞v

348

TiO

Titanium monoxide

³Δ

C_∞v

349

GeO

Germanium monoxide

¹Σ

C_∞v

350

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

351

GeS

Germanium monosulfide

¹Σ

C_∞v

352

SiSe

Silicon Monoselenide

353

SiSe⁺

Silicon Monoselenide cation

354

Nitric oxide

²Π

C_∞v

355

NO^-

nitric oxide anion

³Σ

C_∞v

356

NO⁺

nitric oxide cation

¹Σ

C_∞v

357

Mononitrogen monosulfide

²Π

C_∞v

358

NS^-

nitrogen sulfide anion

³Σ

C_∞v

359

Phosphorus monoxide

²Π

C_∞v

360

phosphorus sulfide

²Σ

C_∞v

361

Vanadium monoxide

⁴Σ^-

362

NSe

Nitrogen monoselenide

²Π

C_∞v

363

AsS

Arsenic monosulfide

²Π

C_∞v

364

PSe

Phosphorus monoselenide

²Π

C_∞v

365

AsSe

Arsenic monoselenide

²Π

C_∞v

366

O₂

Oxygen diatomic

³Σ_g

D_∞h

367

O₂

Oxygen diatomic

¹Δ_g

D_∞h

368

O₂^-

oxygen diatomic anion

²Π

D_∞h

369

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

370

Sulfur monoxide

³Σ

C_∞v

371

SO⁺

sulfur monoxide cation

²Π

C_∞v

372

S₂

Sulfur diatomic

³Σ_g

D_∞h

373

SeO

Selenium monoxide

³Σ

C_∞v

374

LiOH

lithium hydroxide

¹Σ

C_∞v

375

KOH

Potassium hydroxide

¹Σ

C_∞v

376

BeOH

beryllium monohydroxide

²A^'

C_s

377

BeOH

beryllium monohydroxide

²Σ

C_∞v

378

HBO

Boron hydride oxide

¹Σ

C_∞v

379

COH

Hydroxymethylidyne

380

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

381

HCO^-

formyl anion

¹A^'

C_s

382

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

383

NOH

Hydroxyimidogen

³A^"

C_s

384

NOH⁺

O-protonated nitric oxide

²A^'

C_s

385

HO₂

Hydroperoxy radical

²A^"

C_s

386

HO₂⁺

Hydroperoxy cation

³A^"

C_s

387

HSO⁺

Sulfur Monoxide, S-protonated

388

SOH

Sulfur Hydroxide

389

SOH⁺

Sulfur Monoxide, protonated

390

HS₂

Thiosulfeno radical

²A^"

C_s

391

H₂CO

Formaldehyde

¹A₁

C_2v

392

H₂CO^-

formaldehyde anion

²A^'

C_s

393

H₂CO^-

formaldehyde anion

394

H₂CO⁺

formaldehyde cation

²B₂

C_2v

395

HOCH

hydroxycarbene

¹A^'

CS trans

396

HOCH

hydroxycarbene

¹A^'

CS cis

397

H₂CS

Thioformaldehyde

¹A₁

C_2v

398

H₂CS^-

thioformaldehyde anion

399

H₂CS^-

thioformaldehyde anion

400

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

401

H₂NO

nitroxide

²B₁

C_2v

402

H₂NO

nitroxide

²A^'

C_s

403

H₂O₂

Hydrogen peroxide

¹A

C₂

404

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

405

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

406

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

407

H₂OO

water oxide

408

HOSH

hydrogen thioperoxide

409

H₂S₂

Disulfane

¹A

C₂

410

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

411

CH₂OH

Hydroxymethyl radical

²A

C₁

412

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

413

CH₃O^-

methoxy anion

¹A₁

C_3v

414

CH₃O⁺

Methoxy cation

³A₁

C_3v

415

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

416

NH₂OH

hydroxylamine

¹A^'

C_s

417

NH₂OH⁺

Hydroxylamine cation

418

NH₃O

Ammonia Oxide

¹A₁

C_3v

419

H₂POH

Phosphinous acid

¹A₁^'

CS trans

420

H₂POH

Phosphinous acid

¹A₁^'

CS cis

421

H₃PO

Phosphine oxide

¹A₁

C_3v

422

NH₂SH

Thiohydroxylamine

423

NH₂SH

Thiohydroxylamine

424

NH₃S

sulfidoazane

425

CH₃OH

Methyl alcohol

¹A^'

C_s

426

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

427

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

428

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

429

CH₃OH⁺

Methyl alcohol cation

²A

C₁

430

CH₃SH

Methanethiol

¹A^'

C_s

431

CH₃SH⁺

Methanethiol cation

²A^"

C_s

432

SiH₃OH

silanol

433

NH₂OH₂⁺

protonated hydroxylamine

434

NH₃OH⁺

N-protonated hydroxylamine

435

H₂OH₂O

water dimer

¹A^'

C_s

436

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

437

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

438

LiF

lithium fluoride

¹Σ

C_∞v

439

LiCl

lithium chloride

¹Σ

C_∞v

440

NaF

sodium fluoride

¹Σ

C_∞v

441

NaF⁺

sodium fluoride cation

²Σ

C_∞v

442

NaCl

Sodium Chloride

¹Σ

C_∞v

443

LiBr

Lithium Bromide

¹Σ

C_∞v

444

LiF⁺

lithium fluoride cation

²Π

C_∞v

445

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

446

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

447

TiCl

Titanium Monochloride

⁴Σ

C_∞v

448

ZnF

Zinc monofluoride

²Σ

C_∞v

449

CaBr

Calcium monobromide

450

Boron monofluoride

¹Σ

C_∞v

451

AlCl

Aluminum monochloride

¹Σ

C_∞v

452

ScF

Scandium monofluoride

¹Σ

C_∞v

453

BBr

Boron monobromide

¹Σ

C_∞v

454

GaF

Gallium monofluoride

¹Σ

C_∞v

455

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

456

AlBr

Aluminum monobromide

457

GaCl

Gallium monochloride

¹Σ_G

C_∞v

458

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

459

Fluoromethylidyne

²Π

C_∞v

460

SiF

silicon monofluoride

²Π

C_∞v

461

SiF^-

silicon monofluoride anion

³Σ

C_∞v

462

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

463

CBr

Carbon monobromide

²Π

C_∞v

464

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

465

GeCl⁺

Germanium monochloride cation

466

SiBr

Silicon monobromide

²Π

C_∞v

467

SiBr⁺

Silicon monobromide cation

468

NCl

nitrogen monochloride

³Σ

C_∞v

469

AsF

Arsenic monofluoride

³Σ

C_∞v

470

AsF

Arsenic monofluoride

¹Δ

C_∞v

471

NBr

nitrogen monobromide

³Σ^-

C_∞v

472

AsCl

Arsenic monochloride

³Σ

C_∞v

473

PBr

Phosphorus monobromide

474

Oxygen monofluoride

²Π

C_∞v

475

Monosulfur monofluoride

²Π

C_∞v

476

SCl

sulfur monochloride

²Π

C_∞v

477

BrO

Bromine monoxide

²Π

C_∞v

478

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

479

SeF

Selenium monofluoride

²Π

C_∞v

480

SeCl

Selenium monochloride

²Π

C_∞v

481

BrCl

Bromine monochloride

¹Σ

C_∞v

482

F₂

Fluorine diatomic

¹Σ_g

D_∞h

483

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

484

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

485

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

486

ClF⁺

clorine monofluoride cation

²Π

C_∞v

487

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

488

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

489

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

490

BrF

Bromine monofluoride

¹Σ

C_∞v

491

Br₂

Bromine diatomic

¹Σ_g

D_∞h

492

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

493

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

494

HCF

Fluoromethylene

¹A^'

C_s

495

HCF

Fluoromethylene

³A^"

C_s

496

HCCl

Chloromethylene

¹A^'

C_s

497

HCCl

Chloromethylene

³A^"

C_s

498

HOCl

hypochlorous acid

¹A^'

C_s

499

HOCl⁺

hypochlorous acid cation

500

HOBr

Hypobromous acid

¹A^'

C_s

501

HOBr⁺

Hypobromous acid cation

²A^"

C_s

502

F₂H⁺

Fluorine, protonated

¹A^'

C_s

503

ClFH⁺

Chlorine fluoride, F-protonated

504

FClH⁺

Chlorine fluoride, Cl-protonated

505

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

506

CH₂Br

bromomethyl radical

507

CH₂F

fluoromethyl radical

²A

C_s

508

CH₂F⁺

fluoromethyl cation

509

CH₂Cl⁺

chloromethyl cation

510

CH₂Cl

chloromethyl radical

²A^'

C_s

511

CH₂Cl

chloromethyl radical

²B₁

C_2v

512

NH₂Cl

chloramine

¹A^'

C_s

513

CH₃F⁺

methyl fluoride cation

514

CD₃F

methylfluoride-d3

¹A₁

C_3v

515

CH₃F

Methyl fluoride

¹A₁

C_3v

516

CD₃Cl

methyl chloride d3

¹A₁

C_3v

517

CH₃Cl

Methyl chloride

¹A₁

C_3v

518

SiH₃Cl

chlorosilane

¹A₁

C₁

519

CH₃Br

methyl bromide

¹A₁

C_3v

520

SiH₃Br

bromosilane

¹A₁

C_3v

521

NH₃Cl⁺

protonated monochloroammonia

522

CH₃ClH⁺

methyl chloride, protonated

523

NH₄Cl

Ammonium chloride

524

LiNe⁺

Lithium Neon cation

525

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

526

Ar₂

Argon diatomic

¹S_g

D_∞h

527

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

528

Li₃

Lithium trimer

²B₂

C_2v

529

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

530

C₃

carbon trimer

¹Σ_g

D_∞h

531

C₃

carbon trimer

¹A₁

C_2v

532

C₃H₃

cyclopropenyl radical

²A^'

C_s

533

C₃H₄

cyclopropene

¹A₁

C_2v

534

CH₃CCH

propyne

¹A^'

C_3v

535

C₃H₅

Allyl radical

²A₂

C_2v

536

C₃H₅

Allyl radical

²A^"

C_s

537

CH₃CHCH

1-propenyl radical

²A^'

C_s

538

C₃H₆

Cyclopropane

¹A₁^'

D_3h

539

CH₂CHCH₃

Propene

¹A^'

C_s

540

C₃H₇

n-Propyl radical

²A^"

C₁

541

C₃H₇⁺

cyclopropane, protonated

542

CH₃CHCH₃

Isopropyl radical

²A

C₂

543

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

544

C₃H₈

Propane

¹A₁

C_2v

545

Si₃H₈

trisilane

546

LiCN

lithium cyanide

¹Σ

C*V LiCN

547

LiCN

lithium cyanide

¹A^'

C_s

548

LiCN

lithium cyanide

¹Σ

C*V LiNC

549

NaCN

Sodium Cyanide

¹Σ

C_∞v

550

NaCN

Sodium Cyanide

¹A

C_s

551

NaCN

Sodium Cyanide

¹Σ

C_∞v

552

KCN

Potassium cyanide

¹Σ

C_∞v

553

KCN

Potassium cyanide

¹Σ

C_∞v

554

KCN

Potassium cyanide

¹A^'

C_s

555

ZnCN

Zinc monocyanide

²Σ

C_∞v

556

ZnNC

Zinc isocyanide

²Σ

C_∞v

557

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

558

NCN

Cyanoimidogen

³Σ_g

D_∞h

559

NCN

Cyanoimidogen

¹Σ_g

D_∞h

560

N₃

azide radical

²Π_g

D_∞h

561

N₃⁺

azide cation

³Σ_g

D_∞h

562

N₃⁺

azide cation

³Σ

C_∞v

563

HCCN

cyanomethylene

³A^"

C_s

564

HCCN

cyanomethylene

³Σ

C_∞v

565

HCCN

cyanomethylene

566

HN₃⁺

Hydrazoic acid cation

567

HNCNH

diiminomethane

¹A

C₂

568

NH₂CN

cyanamide

¹A₁

C_2v

569

HNNNH⁺

1,2-Triazadienium

570

CH₃CN

Acetonitrile

¹A₁

C_3v

571

CH₃CN^-

acetonitrile anion

²E

C_3v

572

CH₃CN^-

acetonitrile anion

²A^'

C_s

573

CHNCH₂

2H-Azirine

574

CHNHCH

1H-Azirine

575

H₂CCNH

Ethenimine

576

H₂CNCH

methyleneaminomethylene

577

HCCNH₂

Ethynamine

578

HCNCH₂⁺

2H-Azirine cation

579

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

580

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

581

NH₂CNH⁺

cyanamide, cn protonated

582

NH₃CN⁺

cyanamide, amine protonated

583

CH₂CHNH

vinylazine

²A^"

CS cis

584

CH₂CHNH

vinylazine

²A^"

CS trans

585

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

586

CH₃CHNH

ethanimine

¹A^'

CS NH down

587

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

588

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

589

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

590

CH₃CH₂NH₂

Ethylamine

591

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

592

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

593

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

594

Li₂O

dilithium oxide

¹Σ_g

D_∞h

595

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

596

Li₂S

dilithium sulfide

¹A₁

C_2v

597

Na₂O

disodium monoxide

¹Σ_g

Linear

598

Na₂O

disodium monoxide

¹A₁

C_2v

599

Na₂S

Sodium sulfide

600

Na₂S

Sodium sulfide

601

NaO₂

Sodium superoxide

602

CCO

Dicarbon monoxide

³Σ

C_∞v

603

CCO

Dicarbon monoxide

¹Π

C_∞v

604

NCO

isocyanato radical

²Π

C_∞v

605

N₂O

Nitrous oxide

¹Σ

C_∞v

606

N₂O^-

Nitrous oxide anion

²A^'

C_s

607

NNS

Nitrogen sulfide

¹Σ

C_∞v

608

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

609

CO₂

Carbon dioxide

¹Σ_g

D_∞h

610

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

611

OCS

Carbonyl sulfide

¹Σ

C_∞v

612

CS₂

Carbon disulfide

¹Σ_g

D_∞h

613

CS₂^-

Carbon disulfide anion

²A₁

C_2v

614

TiO₂

Titanium dioxide

¹A₁

C_2v

615

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

616

OCSe

Carbonyl selenide

¹Σ

C_∞v

617

SCSe

Carbon sulfide selenide

618

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

619

CSe₂

Carbon diselenide

¹A₁

D_∞h

620

NO₂

Nitrogen dioxide

²A₁

C_2v

621

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

622

NSO

sulfinyl amidogen

623

SNO

Nitrogen oxide sulfide

624

AsO₂

Aresenic dioxide

²A₁

C_2v

625

O₃

Ozone

¹A₁

C_s

626

SO₂

Sulfur dioxide

¹A₁

C_2v

627

S₃

Sulfur trimer

¹A₁

C_2v

628

S₃

Sulfur trimer

629

S₃⁺

Sulfur trimer cation

²B₂

C_2v

630

SeO₂

Selenium dioxide

¹A₁

C_2v

631

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

632

HCCO

ketenyl radical

²Π

C_∞v

633

HCCO

ketenyl radical

²A^"

C_s

634

HCNO

fulminic acid

¹Σ

C_∞v

635

HCNO

fulminic acid

¹A^'

C_s

636

HNCS

Isothiocyanic acid

637

HSCN

thiocyanic acid

¹A^'

C_s

638

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

639

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

640

HCOO

formate neutral radical

²A^'

C_s

641

HOCO

Hydrocarboxyl radical

¹A^'

cis

642

HOCO

Hydrocarboxyl radical

¹A^'

trans

643

O₃H⁺

protonated ozone

¹A^'

C_s

644

O₃H⁺

protonated ozone

645

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

646

C₂H₂O

Oxirene

¹A₁

C_2v

647

CH₂CO

Ketene

¹A₁

C_2v

648

CH₂CS

Thioketene

649

Be(OH)₂

Beryllium hydroxide

650

Be(OH)₂

Beryllium hydroxide

651

NH₂NO

Nitrosamide

¹A

C₁

652

H₂COO

Dioxymethyl radical

²A^'

C_s

653

H₂COO⁺

dioxymethyl cation

²A^'

C_s

654

HCOOH

Formic acid

¹A^'

C_s

655

HCOOH

Formic acid

656

H₂O₃

Hydrogen trioxide

¹A

C₂

657

HSSSH

trisulfane

¹A^'

C_s

658

NaOCH₃

Sodium methoxide

¹A₁

C_3v

659

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

660

BH₃CO

Borane carbonyl

¹A₁

C_3v

661

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

662

CH₂COH⁺

ketene, protonated

663

CH₂NOH

formaldoxime

¹A^'

C_s

664

CH₃NO

nitrosomethane

¹A^'

C_s

665

CHONH₂

formamide

¹A^'

Planar

666

CHONH₂

formamide

¹A

Non-Planar

667

CNOH₃

1,2-oxaziridine

¹A

C₁

668

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

669

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

670

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

671

CHSNH₂

thioformamide

672

NHCHSH

Methanimidothioic acid

673

C₂H₄O

Ethylene oxide

¹A₁

C_2v

674

C₂H₄O⁺

ethylene oxide cation

675

CH₃CHO

Acetaldehyde

¹A^'

C_s

676

CH₃CHO⁺

acetaldehyde cation

677

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

678

C₂H₄S

Thiirane

¹A₁

C_2v

679

CH₂CHSH

Ethenethiol

680

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

681

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

682

NH₂CHOH⁺

Formamide, O-protonated

683

CH₂(OH)₂

methanediol

¹A

C₂

684

CH₃SSH

Hydrogen methyl disulfide

685

HSCH₂SH

Methanedithiol

686

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

687

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

688

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

689

NH₂CH₂OH

aminomethanol

690

CH₃CH₂SH

ethanethiol

¹A^'

C_s

691

CH₃CH₂SH

ethanethiol

¹A

C₁

692

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

693

CH₃SCH₃⁺

dimethyl sulfide cation

694

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

695

CuF₂

Copper difluoride

²Π_g

D_∞h

696

CNF

iso cyanogen fluoride

¹Σ

C_∞v

697

BrCN

Cyanogen bromide

¹Σ

C_∞v

698

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

699

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

700

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

701

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

702

CaBr₂

Calcium dibromide

703

FCO

Carbonyl fluoride

²A^'

C_s

704

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

705

ClCO

carbonyl monochloride

²A^'

C_s

706

BF₂

Boron difluoride radical

²A₁

C_2v

707

FNS

Thionitrosyl fluoride

¹A^'

C_s

708

FSN

Thiazyl fluoride

¹A^'

C_s

709

OPCl

Phosphorus oxychloride

710

CF₂

Difluoromethylene

¹A₁

D_∞h

711

CFCl

chlorofluoromethylene

¹A^'

C_s

712

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

713

GeF₂

Germanium difluoride

¹A₁

C_2v

714

CBr₂

dibromomethylene

¹A₁

C_2v

715

CBr₂

dibromomethylene

³B₁

C_2v

716

OClO^-

Chlorine dioxide anion

¹A^'

C_s

717

ClSO

Sulfur chloride oxide

²A^"

C_s

718

BrOO

Bromine dioxide

719

PF₂

Phosphorus difluoride

720

FClO

chlorosyl fluoride

¹A^'

C_s

721

ClOF

Chlorine hypofluorite

¹A^'

C_s

722

SF₂

sulfur difluoride

¹A₁

C_2v

723

SF₂^-

sulfur difluoride anion

²A^'

C_s

724

SF₂^-

sulfur difluoride anion

²Π

D_∞h

725

SCl₂

Sulfur dichloride

¹A₁

C_2v

726

F₃^-

trifluoride anion

¹Σ_g

D_∞h

727

F₃^-

trifluoride anion

¹Σ

C_∞v

728

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

729

SFCl

Sulfur chloride fluoride

730

HCCCl

Chloroacetylene

¹Σ

C_∞v

731

HCCBr

bromoacetylene

¹Σ

C_∞v

732

HFCO⁺

formyl fluoride cation

²A^'

C_s

733

CHCl₂

dichloromethyl radical

²B₁

C_2v

734

CHCl₂

dichloromethyl radical

²A^'

C_s

735

CHF₂⁺

difluoromethyl cation

736

CHFCl

Chlorofluoromethyl radical

737

CHFCl⁺

Chlorofluoromethyl cation

738

CHCl₂⁺

dichloromethyl cation

739

CHBr₂

dibromomethyl radical

740

NHF₂

difluoramine

741

NHCl₂

dichloroamine

742

SiH₂F₂

difluorosilane

743

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

744

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

745

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

746

CH₂FI

fluoroiodomethane

747

CH₂Br₂

dibromomethane

¹A₁

C_2v

748

CH₂I₂

Diiodomethane

749

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

750

CH₃MgBr

Methyl Magnesium Bromide

751

CH₂FOH

fluoromethanol

752

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

753

CHClCH₃

1-chloroethyl radical

²A

C₁

754

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

755

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

756

C₄

Carbon tetramer

³Σ_g

D_∞h

757

C₄

Carbon tetramer

758

C₄H₂

Diacetylene

¹Σ_g

D_∞h

759

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

760

C₄H₄

cyclobutadiene

¹A_g

D_2h

761

C₄H₄

Tetrahedrane

762

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

763

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

764

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

765

C₄H₈

methylcyclopropane

¹A^'

C_s

766

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

767

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

768

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

769

Li₃N

trilithium nitride

¹A^'

D_3h

770

Li₃N

trilithium nitride

¹A₁

C_3v

771

C₂N₂

Cyanogen

¹Σ_g

D_∞h

772

As₄

Arsenic tetramer

¹A₁

T_d

773

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

774

H₂CNCN

cyanamide, methylene

775

HNCCNH

Ethenediimine

776

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

777

CH₃N₃

methyl azide

¹A^'

C_s

778

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

779

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

780

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

781

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

782

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

783

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

784

H₂NCHCHNH₂

diaminoethylene

785

CH₇N₃

triaminomethane

786

C₄H₈

cyclobutane

¹A₁

D_2d

787

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

788

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

789

N(SiH₃)₃

trisilylamine

790

(CH₃)₃NH⁺

protonated trimethyl amine

791

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

792

C₃O

Tricarbon monoxide

¹Σ

C_∞v

793

ONNO

NO dimer

¹A_g

trans C2H

794

ONNO

NO dimer

¹A₁

cis C2V

795

S₂N₂

Disulfur dinitride

¹A_G

D_2h

796

CS₃^--

Carbonotrithioate

797

NO₃^-

nitrate anion

¹A₁^'

D_3h

798

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

799

SO₃

Sulfur trioxide

¹A₁^'

D_3h

800

SeO₃

selenium trioxide

¹A₁^'

D_3h

801

S₄

Sulfur tetramer

802

S₄

Sulfur tetramer

803

S₄

Sulfur tetramer

804

NH₂NO₂

nitramide

¹A^'

C_s

805

C₃H₂O

Propadienal

806

C₃H₂O

Propadienal

807

H₂SO₃

Sulfurous acid

¹A^'

C_s

808

CH₃NCO

methylisocyante

809

HOCH₂CN

cyanomethanol

810

CH₃NO₂

Methane, nitro-

¹A^'

C_s

811

NH₂COOH

Carbamic acid

¹A^'

C_s

812

NH₂COOH

Carbamic acid

¹A

C₁

813

H₃AlO₃

Aluminum hydroxide

814

NH₂CONH₂

Urea

¹A

C₂

815

NH₂CONH₂

Urea

¹A^'

C_s

816

NH₂CONH₂

Urea

¹A₁

C_2v

817

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

818

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

819

CH₃COCH₂

Acetonyl radical

²A^"

C_s

820

CH₂C(OH)NH₂

1-amino vinyl alchohol

821

CH₃C(OH)=NH

Ethaninidic acid

822

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

823

HCONHCH₃

N-methylformamide

¹A^'

CS cis

824

CH₃CSNH₂

Ethanethioamide

825

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

826

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

827

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

828

C₃H₅OH

Cyclopropanol

¹A

C₁

829

C₃H₆O

2-Propen-1-ol

¹A

C₁

830

C₃H₆O

Acetone enol

¹A^'

C_s

831

C₃H₆O

Oxetane

¹A₁

C_2v

832

C₃H₆O

Oxetane

¹A^'

C_s

833

CH₃CH₂CHO

Propanal

¹A^'

C_s

834

CH₃COCH₃^-

acetone anion

²A^'

C_s

835

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

836

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

837

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

838

Li₂F₂

Lithium fluoride dimer

839

FNO₂

Nitryl fluoride

¹A₁

C_2v

840

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

841

ClONO

chlorine nitrite

¹A^'

CS cis

842

CF₂O⁺

Carbonic difluoride cation

843

Cl₂CS

Thiophosgene

¹A₁

C_2v

844

BF₃

Borane, trifluoro-

¹A^'

D_3h

845

BF₃⁺

boron trifluoride cation

²B₂

C_2v

846

BF₃⁺

boron trifluoride cation

847

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

848

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

849

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

850

BCl₃⁺

Boron Trichloride cation

851

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

852

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

853

BBr₃

Boron tribromide

¹A₁^'

D_3h

854

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

855

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

856

CF₂Cl

difluorochloromethyl radical

857

SiF₃

Silicon trifluoride radical

²A₁

C_3v

858

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

859

CFCl₂

dichlorofluoromethyl radical

860

CBr₃

tribromomethyl radical

861

ClO₂F

Chloryl fluoride

¹A^'

C_s

862

F₂SO

Thionyl Fluoride

¹A^'

C_s

863

ClOOCl

Dichlorine dioxide

¹A

C₂

864

SSCl₂

Thiothionyl chloride

865

NCl₃

nitrogen trichloride

¹A₁

C_3v

866

AsCl₃

Arsenous trichloride

¹A₁

C_3v

867

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

868

PBr₃

Phosphorus tribromide

¹A₁

C_3v

869

SF₃

Sulfur trifluoride

²A^'

C_s

870

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

871

ClF₃

Chlorine trifluoride

¹A₁

C_2v

872

HClO₃

Chloric Acid

¹A^'

C_s

873

HClO₃

Chloric Acid

¹A

C₁

874

SiHF₃

trifluorosilane

875

CDCl₃

trichloromethane-d

¹A₁

C_3v

876

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

877

CHFClBr

fluorochlorobromomethane

¹A

C₁

878

CHF₂I

difluoroiodomethane

879

CHBr₂F

dibromofluoromethane

880

CHFClI

fluorochloroiodomethane

881

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

882

AsF₃H⁺

Arsenic trifluoride, protonated

883

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

884

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

885

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

886

CHBrCHBr

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

887

CHBrCHBr

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

888

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

889

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

890

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

891

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

892

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

893

CH₂BrCH₂Cl

1-bromo-2-chloroethane

894

CH₂CHCH₂F

Allyl Fluoride

895

CH₃CHCHF

trans-1-Fluoro-1-propene

896

CH₂FCH₂OH

2-fluoroethanol

897

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

898

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

899

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

900

CH₂FCH₂CH₃

1-Fluoropropane

901

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

902

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

903

B₅H₉

pentaborane9

904

C₅H₄

pentatetraene

905

C₅H₆

Propellane

¹A₁

D_3h

906

C₅H₈

Bicyclo[1.1.1]pentane

907

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

908

CH₂N₄

1H-Tetrazole

¹A^'

C_s

909

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

910

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

911

C₄H₄N

pyrrolide radical

²A₂

C_2v

912

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

913

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

914

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

915

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

916

C₄H₅N

Pyrrole

¹A₁

C_2v

917

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

918

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

919

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

920

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

921

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

922

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

923

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

924

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

925

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

926

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

927

ONONO

Nitrosyl nitrite

¹A₁

C_2v

928

HOONO₂

peroxy nitric acid

¹A

C₁

929

HSO₄^-

bisulfate anion

¹A^'

C_s

930

C₃H₂O₂

Propiolic acid

¹A^'

C_s

931

CHOOCHO

diformyl ether

932

H₂SeO₄

Selenic acid

¹A

C₂

933

C₃H₃NO

Oxazole

¹A^'

C_s

934

C₃H₃NS

Thiazole

935

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

936

C₄H₄Se

selenophene

937

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

938

HOCHCCHOH

allenediol

¹A

C₂

939

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

940

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

941

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

942

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

943

CH₂CHSCHCH₂

Divinyl sulfide

944

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

945

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

946

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

947

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

948

C₄H₁₀O

1-Butanol

¹A^'

C_s

949

C₄H₁₀O

Methyl propyl ether

¹A

C₁

950

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

951

C₄H₉SH

1-Butanethiol

952

BrONO₂

Bromine nitrate

¹A^'

C_s

953

TiF₄

Titanium tetrafluoride

¹A₁

T_d

954

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

955

CBrCl₂F

bromodichlorofluoromethane

956

CBr₂ClF

dibromochlorofluoromethane

957

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

958

CFBr₃

fluorotribromomethane

¹A₁

C_3v

959

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

960

CBr₄

Carbon tetrabromide

¹A₁

T_d

961

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

962

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

963

SeF₄

Selenium tetrafluoride

964

CF₃OH

trifluoromethanol

¹A^'

C_s

965

CH₂ClCCCl

1,3-dichloropropyne

966

CHCl₂CCH

3,3-dichloropropyne

967

CHCl₂CHO

dichloroacetaldehyde

968

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

969

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

970

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

971

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

972

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

973

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

974

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

975

C₂H₂N₂O

Furazan

976

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

977

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

978

C₆H₂

hexatriyne

¹Σ_g

D_∞h

979

C₆H₅^-

phenyl anion

¹A₁

C_2v

980

C₆H₆

Prismane

981

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

982

C₆H₆

Benzvalene

¹A₁

C_2v

983

C₆H₆

Dewar Benzene

984

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

985

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

986

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

987

C₆H₈

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

¹A^'

C_2h

988

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

989

C₆H₁₀

3-Hexyne

¹A₁

C_2v

990

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

991

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

992

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

993

C₆H₁₂

hex-1-ene

¹A^'

C_s

994

N₃P₃

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

995

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

996

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

997

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

998

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

999

C₃H₂O₃

vinylene carbonate

1000

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1001

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1002

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1003

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1004

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1005

C₅H₆O

2H-Pyran

1006

C₅H₆O

Pentadienal

1007

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1008

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1009

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1010

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1011

C₅H₈O

Cyclopentanone

¹A

C₂

1012

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1013

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1014

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1015

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1016

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1017

C₄F₂

difluorobutadiyne

1018

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1019

C₂ClF₃

Ethene, chlorotrifluoro-

1020

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1021

CFClCClF

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

¹A_G

C_2h

1022

CFClCFCl

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

¹A₁

C_2v

1023

C₂Br₄

tetrabromoethene

1024

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1025

SiF₅^-

silicon pentafluoride anion

1026

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1027

SF₅

Sulfur pentafluoride

²A₁

C_4v

1028

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1029

CHFClCHClF

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

¹A_G

C_i

1030

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1031

CHFClCHFCl

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

¹A

C₂

1032

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1033

CHCl₂CHCl₂

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

1034

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1035

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1036

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1037

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1038

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1039

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1040

C₇H₁₄

cycloheptane

¹A

C₂

1041

CH(CN)₃

tricyanomethane

1042

C₆H₁₅N

triethylamine

¹A

C₃

1043

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1044

C₇H₁₀

Norbornene

1045

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1046

F₂CCCF₂

tetrafluoroallene

1047

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1048

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1049

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1050

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1051

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1052

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1053

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1054

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1055

C₈H₆

Calicene

¹A₁

C_2v

1056

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1057

S₄N₄

Tetrasulfur tetranitride

1058

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1059

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1060

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1061

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1062

C₆H₄Cl₂

1,4-dichlorobenzene

1063

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1064

C₉H₈

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

¹A₁

D_2d

1065

C₉H₂₀

Nonane

¹A₁

C_2v

1066

C(CN)₄

tetracyanomethane

¹A₁

T_d

1067

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1068

C₃F₆

hexafluoropropene

1069

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1070

C₁₀H₈

Azulene

¹A₁

C_2v

1071

C₁₀H₁₀

bullvalene

1072

C₁₂H₈

biphenylene

¹A_g

D_2h

1073

C₆H₅COC₆H₅

benzophenone

¹A

C₂

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH⁺	Potassium hydrogen cation	kh+
20	CuH	Copper monohydride	cuh
21	Be^-	Beryllium atom anion	be-
22	Mg^-	Magnesium atom anion	mg-
23	Ca	Calcium atom	ca
24	Ca^-	Calcium atom anion	ca-
25	Ca⁺	Calcium atom cation	ca+
26	Zn	Zinc atom	zn
27	Zn^-	Zinc atom anion	zn-
28	Zn⁺	Zinc atom cation	zn+
29	BeH^-	berylium monohydride anion	beh-
30	BeH⁺	beryllium monohydride cation	beh+
31	MgH^-	magnesium monohydride anion	mgh-
32	MgH⁺	magnesium monohydride cation	mgh+
33	ZnH	Zinc monohydride	znh
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂	boron dihydride	bh2
43	AlH₂	aluminum dihydride	alh2
44	AlH₂^-	aluminum dihydride anion	alh2-
45	AlH₂⁺	aluminum dihydride cation	alh2+
46	BH₃^-	boron trihydride anion	bh3-
47	AlH₃⁺	aluminum trihydride cation	alh3+
48	AlH₄^-	Aluminum tetrahydride anion	alh4-
49	C^-	Carbon atom anion	c-
50	Ti	Titanium atom	ti
51	Ti^-	Titanium atom anion	ti-
52	Ti⁺	Titanium atom cation	ti+
53	Ge	Germanium atom	ge
54	Sn	Tin atom	sn
55	Sn⁺	Tin cation	sn+
56	CH	Methylidyne	ch
57	CH^-	methylidyne anion	ch-
58	CH⁺	Methylidyne cation	ch+
59	SiH₂^-	silicon dihydride anion	sih2-
60	SiH₂⁺	silicon dihydride cation	sih2+
61	SiH₃^-	Silyl anion	sih3-
62	GeH₃	Germyl radical	geh3
63	CH₄⁺	Methane cation	ch4+
64	SiH₄⁺	Silane cation	sih4+
65	SnH₄	Stannane	snh4
66	N^-	Nitrogen atom anion	n-
67	P^-	Phosphorus atom anion	p-
68	P⁺	Phosphorus atom cation	p+
69	Sb	Antimony atom	sb
70	NH	Imidogen	nh
71	NH^-	Imidogen anion	nh-
72	NH⁺	imidogen cation	nh+
73	PH^-	phosphorus monohydride anion	ph-
74	PH⁺	phosphorus monohydride cation	ph+
75	AsH	Arsenic monohydride	ash
76	SbH	Antimony monohydride	sbh
77	ND₂	Amidogen-d2	nd2
78	NH₂^-	amino anion	nh2-
79	PH₂	Phosphino radical	ph2
80	PH₂^-	Phosphino anion	ph2-
81	PH₂⁺	Phosphino cation	ph2+
82	AsH₂	Arsenic dihydride	ash2
83	ND₃	Ammonia-d3	nd3
84	AsH₃⁺	Arsine cation	ash3+
85	SbH₃	Stibine	sbh3
86	AsH₄⁺	Arsonium	ash4+
87	O^-	Oxygen atom anion	o-
88	Cr	Chromium atom	cr
89	Te	Tellurium atom	te
90	Te⁺	Tellurium atom cation	te+
91	DO	Hydroxyl-d	od
92	DS	Mercapto-d	ds
93	TeH	Telluryl radical	teh
94	D₂O	Deuterium oxide	d2o
95	D₂S	Hydrogen sulfide-d2	d2s
96	H₂Te	Hydrogen Telluride	h2te
97	Mn	Manganese atom	mn
98	I	Iodine atom	iodine
99	I^-	Iodine atom anion	iodine-
100	I⁺	Iodine atom cation	iodine+
101	DF	Hydrofluoric acid-d	df
102	HF^-	hydrogen fluoride anion	hf-
103	HF⁺	hydrogen fluoride cation	hf+
104	DCl	Hydrochloric acid-d	dcl
105	HCl^-	hydrogen chloride anion	hcl-
106	HI	Hydrogen iodide	hi
107	HI⁺	Hydrogen iodide cation	hi+
108	H₂F⁺	dihydrogen fluoride cation	h2f+
109	H₂I⁺	Iodonium	h2i+
110	Ne^-	Neon atom anion	ne-
111	Ar^-	Argon atom anion	ar-
112	Ar⁺	Argon atom cation	ar+
113	Fe	Iron atom	fe
114	Xe	Xenon atom	xe
115	NeH⁺	neon hydrogen cation	neh+
116	XeH⁺	Xenon, protonated	xeh+
117	Co	Cobalt atom	cobalt
118	Ni	Nickel atom	ni
119	Li₂^-	lithium diatomic anion	li2-
120	NaLi	lithium sodium	lina
121	NaLi^-	lithium sodium anion	lina-
122	NaLi⁺	lithium sodium cation	lina+
123	LiK	Lithium Potassium	lik
124	NaK	Sodium Potassium	nak
125	Cu₂	Copper diatomic	cu2
126	LiBe	Lithium Beryllium	libe
127	LiMg	Lithium magnesium	limg
128	NaBe	Sodium Beryllium	nabe
129	NaMg	Sodium Magnesium	namg
130	Be₂^-	Beryllium diatomic anion	be2-
131	Be₂⁺	Beryllium diatomic cation	be2+
132	Mg₂^-	magnesium diatomic anion	mg2-
133	Mg₂⁺	magnesium diatomic cation	mg2+
134	B₂^-	Boron diatomic anion	b2-
135	Al₂	Aluminum diatomic	al2
136	Al₂^-	aluminum diatomic anion	al2-
137	Al₂⁺	aluminum diatomic cation	al2+
138	BC^-	boron monocarbide anion	bc-
139	BC⁺	boron monocarbide cation	bc+
140	C₂^-	carbon diatomic anion	c2-
141	SiC^-	silicon monocarbide anion	sic-
142	SiC⁺	silicon monocarbide cation	sic+
143	Si₂	Silicon diatomic	si2
144	Si₂^-	silcon diatomic anion	si2-
145	Si₂⁺	silcon diatomic cation	si2+
146	GeC	Germanium monocarbide	gec
147	Ge₂	Germanium diatomic	ge2
148	C₂H⁺	Ethynyl cation	c2h+
149	ZnCH₂	Zinc methylene	znch2
150	CCH₂	vinylidene	vinylidene
151	Si₂H₂	disilyne	si2h2
152	CuCH₃	monomethyl copper	cuch3
153	ZnCH₃	Zinc monomethyl	znch3
154	CH₃CH	methylmethylene	ch3ch
155	CH₂SiH₂	silaethylene	ch2sih2
156	C₂H₅⁺	Ethyl cation	c2h5+
157	C₂H₆⁺	ethane cation	c2h6+
158	CH₃SiH₃	methyl silane	ch3sih3
159	GeH₃CH₃	methyl germane	geh3ch3
160	C₂H₇⁺	Ethane, protonated	c2h7+
161	LiN	Lithium Nitride	lin
162	LiN⁺	Lithium Nitride cation	lin+
163	BeN^-	Beryllium mononitride anion	ben-
164	BN^-	boron nitride anion	bn-
165	AlN^-	aluminum mononitride anion	aln-
166	AlN⁺	aluminum mononitride cation	aln+
167	BN⁺	boron nitride cation	bn+
168	AlN	Aluminum nitride	aln
169	CN⁺	Cyano cation	cn+
170	CP	Carbon monophosphide	cp
171	CP^-	carbon monophosphide anion	cp-
172	CP⁺	carbon monophosphide cation	cp+
173	SiN	Silicon nitride	sin
174	SiN^-	silicon mononitride anion	sin-
175	SiN⁺	silicon mononitride cation	sin+
176	SiP^-	Silicon monophosphide anion	sip-
177	SiP⁺	Silicon monophosphide cation	sip+
178	TiN	Titanium mononitride	tin
179	PN	Phosphorus mononitride	pn
180	PN^-	phosphorus nitride anion	pn-
181	PN⁺	phosphorus nitride cation	pn+
182	P₂^-	phosphorus diatomic anion	p2-
183	P₂⁺	phosphorus diatomic cation	p2+
184	SbN	Antimony nitride	sbn
185	As₂	Arsenic diatomic	as2
186	HNB	hydrogen nitrogen boron	hnb
187	HNC	hydrogen isocyanide	hnc
188	HCN^-	Hydrogen cyanide anion	hcn-
189	HCP	Phosphaethyne	hcp
190	HCP⁺	Phosphaethyne cation	hcp+
191	NNH	Dinitrogen monohydride	nnh
192	HPO	Hydrogen phosphorus oxide	hpo
193	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
194	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
195	H₂CN⁺	hydrocyanonium cation	h2cn+
196	HCNH⁺	N-protonated HCN	hcnh+
197	H₂NN	Isodiazene	h2nn
198	P₂H₄	Diphosphine	p2h4
199	CH₃PH₂	Methyl phosphine	ch3ph2
200	CH₃NH₃⁺	protonated methylamine	ch3nh3+
201	LiO^-	lithium oxide anion	lio-
202	LiO⁺	lithium oxide cation	lio+
203	NaO^-	sodium oxide anion	nao-
204	NaO⁺	sodium oxide cation	nao+
205	CuO	Copper Monoxide	cuo
206	LiSe	Lithium monoselenide	lise
207	BeO^-	Beryllium monoxide anion	beo-
208	BeS	beryllium sulfide	bes
209	MgO	magnesium oxide	mgo
210	MgO^-	magnesium oxide anion	mgo-
211	MgO⁺	magnesium oxide cation	mgo+
212	MgS	magnesium sulfide	mgs
213	MgS^-	magnesium sulfide anion	mgs-
214	MgS⁺	magnesium sulfide cation	mgs+
215	ZnO	zinc monoxide	zno
216	ZnS	Zinc sulfide	zns
217	BeS^-	Beryllium monosulfide anion	bes-
218	BeS⁺	Beryllium monosulfide cation	bes+
219	BO^-	boron monoxide anion	bo-
220	AlO	Aluminum monoxide	alo
221	AlO^-	Aluminum monoxide anion	alo-
222	AlO⁺	aluminum monoxide cation	alo+
223	BS	boron sulfide	bs
224	BS^-	boron monosulfide anion	bs-
225	BS⁺	boron monosulfide cation	bs+
226	AlS	Aluminum sulfide	als
227	AlS^-	aluminum monosulfide anion	als-
228	AlS⁺	aluminum monosulfide cation	als+
229	GaS	Gallium monosulfide	gas
230	BO⁺	boron monoxide cation	bo+
231	CS	carbon monosulfide	cs
232	CS^-	carbon monosulfide anion	cs-
233	CS⁺	carbon monosulfide cation	cs+
234	SiO	Silicon monoxide	sio
235	SiO^-	silicon monoxide anion	sio-
236	SiO⁺	silicon monoxide cation	sio+
237	SiS	silicon monosulfide	sis
238	SiS^-	silicon monosulfide anion	sis-
239	SiS⁺	silicon monosulfide cation	sis+
240	CSe	Carbon monoselenide	cse
241	CSe^-	Carbon monoselenide anion	cse-
242	CSe⁺	Carbon monoselenide cation	cse+
243	GeSe	Germanium monoselenide	gese
244	NS⁺	nitrogen sulfide cation	ns+
245	PO^-	phosphorus monoxide anion	po-
246	PO⁺	phosphorus monoxide cation	po+
247	PS^-	phosphorus monosulfide anion	ps-
248	PS⁺	phosphorus monosulfide cation	ps+
249	AsO	Arsenic monoxide	aso
250	O₂^--	dioxygen dianion	o2--
251	SO^-	sulfur monoxide anion	so-
252	S₂^-	sulfur diatomic anion	s2-
253	S₂⁺	sulfur diatomic cation	s2+
254	SeO^-	selenium monoxide anion	seo-
255	SeO⁺	selenium monoxide cation	seo+
256	SeS	Selenium monosulfide	ses
257	SeS^-	selenium monosulfide anion	ses-
258	SeS⁺	selenium monosulfide cation	ses+
259	TeO	Tellurium monoxide	teo
260	Se₂	Selenium diatomic	se2
261	Se₂^-	selenium diatomic anion	se2-
262	Se₂⁺	selenium diatomic cation	se2+
263	Te₂	Tellurium diatomic	te2
264	NaOH	sodium hydroxide	naoh
265	MgOH	magnesium hydroxide	mgoh
266	CaOH	Calcium monohydroxide	caoh
267	HBS	hydrogen boron sulfide	hbs
268	HCO	Formyl radical	hco
269	HCO⁺	Formyl cation	hco+
270	HCS	Thioformyl radical	hcs
271	HCS^-	Thioformyl anion	hcs-
272	HCS⁺	Thioformyl cation	hcs+
273	HNO	Nitrosyl hydride	hno
274	HNO^-	Nitrosyl hydride anion	hno-
275	HNS	Sulfur imide	hns
276	HNS^-	Sulfur imide anion	hns-
277	HO₂^-	Hydroperoxy anion	ho2-
278	H₂CSe	Selenoformaldehyde	h2cse
279	H₂Se₂	hydrogen diselenide	h2se2
280	CH₃O	Methoxy radical	ch3o
281	CH₃S	thiomethoxy	ch3s
282	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
283	CH₃SeH	Methane selenol	ch3seh
284	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
285	H₂ONH₃	Water Ammonia Dimer	h2onh3
286	LiCl^-	lithium chloride anion	licl-
287	LiCl⁺	lithium chloride cation	licl+
288	NaF^-	sodium fluoride anion	naf-
289	KF	Potassium Fluoride	kf
290	NaCl^-	sodium chloride anion	nacl-
291	NaCl⁺	sodium chloride cation	nacl+
292	KCl	Potassium Chloride	kcl
293	CuF	Copper monofluoride	cuf
294	LiBr^-	lithium bromide anion	libr-
295	LiBr⁺	lithium bromide cation	libr+
296	CuCl	Copper monochloride	cucl
297	NaBr	Sodium Bromide	nabr
298	NaBr^-	sodium bromide anion	nabr-
299	NaBr⁺	sodium bromide cation	nabr+
300	KBr	Potassium Bromide	kbr
301	LiI	Lithium Iodide	lii
302	NaI	Sodium Iodide	nai
303	KI	Potassium Iodide	ki
304	LiF^-	lithium fluoride anion	lif-
305	BeF	Beryllium monofluoride	bef
306	BeF⁺	Beryllium monofluoride cation	bef+
307	BeCl	beryllium monochloride	becl
308	MgF	Magnesium monofluoride	mgf
309	MgF^-	magnesium fluoride anion	mgf-
310	CaF	Calcium monofluoride	caf
311	MgCl	magnesium monochloride	mgcl
312	MgCl^-	magnesium monochloride anion	mgcl-
313	MgCl⁺	magnesium monochloride cation	mgcl+
314	CaCl	calcium monochloride	cacl
315	ZnF^-	Zinc monofluoride anion	znf-
316	ZnF⁺	Zinc monofluoride cation	znf+
317	ZnCl	Zinc monochloride	zncl
318	BeCl^-	beryllium monochloride anion	becl-
319	BeCl⁺	beryllium monochloride cation	becl+
320	BF^-	Boron monofluoride anion	bf-
321	BF⁺	Boron monofluoride cation	bf+
322	AlF	Aluminum monofluoride	alf
323	AlF^-	Aluminum monofluoride anion	alf-
324	AlF⁺	Aluminum monofluoride cation	alf+
325	BCl	boron monochloride	bcl
326	BCl^-	boron monochloride anion	bcl-
327	BCl⁺	boron monochloride cation	bcl+
328	AlCl^-	aluminum monochloride anion	alcl-
329	AlCl⁺	aluminum monochloride cation	alcl+
330	AlI	Aluminum monoiodide	ali
331	GaBr	Gallium monobromide	gabr
332	CF^-	carbon monofluoride anion	cf-
333	CF⁺	carbon monofluoride cation	cf+
334	CCl	carbon monochloride	ccl
335	CCl^-	carbon monochloride anion	ccl-
336	CCl⁺	carbon monochloride cation	ccl+
337	SiCl	Clorosilylidyne	sicl
338	SiCl^-	silicon monochloride anion	sicl-
339	SiCl⁺	silicon monochloride cation	sicl+
340	GeF	Germanium monofluoride	gef
341	GeCl	Germanium monochloride	gecl
342	NF	nitrogen fluoride	nf
343	NF^-	nitrogen monofluorine anion	nf-
344	NF⁺	nitrogen monofluoirde cation	nf+
345	NCl^-	nitrogen monochloride anion	ncl-
346	NCl⁺	nitrogen monochloride cation	ncl+
347	PF	phosphorus monofluoride	pf
348	PF^-	phosphorus monofluoride anion	pf-
349	PF⁺	phosphorus monofluoride cation	pf+
350	PCl	phosphorus chloride	pcl
351	PCl^-	phosphorus monochloride anion	pcl-
352	PCl⁺	phosphorus monochloride cation	pcl+
353	SbF	Antimony monofluoride	sbf
354	SbCl	Antimony monochloride	sbcl
355	FO^-	flourine oxide anion	fo-
356	FO⁺	fluorine monoxide cation	fo+
357	ClO	Monochlorine monoxide	clo
358	ClO^-	chlorine monoxide anion	clo-
359	ClO⁺	chlorine monoxide cation	clo+
360	SF^-	sulfur monofluoride anion	sf-
361	SF⁺	sulfur monofluoride cation	sf+
362	SCl^-	sulfur monochloride anion	scl-
363	SCl⁺	sulfur monochloride cation	scl+
364	BrO⁺	Bromine monoxide cation	bro+
365	SBr	Sulfur monobromide radical	sbr
366	SBr⁺	Sulfur monobromide cation	sbr+
367	IO	Iodine monoxide	io
368	SeBr	Selenium monobromide	sebr
369	ClF^-	clorine monofluoride anion	clf-
370	BrF^-	bromine fluoride anion	brf-
371	BrF⁺	bromine fluoride cation	brf+
372	BrCl^-	bromine chloride anion	brcl-
373	BrCl⁺	bromine chloride cation	brcl+
374	IF	Iodine monofluoride	if
375	ICl	Iodine monochloride	icl
376	IBr	Iodine monobromide	ibr
377	I₂	Iodine diatomic	i2
378	I₂⁺	Iodine diatomic cation	i2+
379	HSiF	fluorosilylene	hsif
380	HSiCl	Chlorosilylene	hsicl
381	HSiBr	monobromosilylene	hsibr
382	CHBr	bromomethylene	chbr
383	HOF	Hypofluorous acid	hfo
384	DOCl	Hypochlorous acid-d	docl
385	HOI	Hypoiodous acid	hoi
386	FHF	Hydrogen difluoride	fhf
387	FHF^-	Hydrogen difluoride anion	fhf-
388	NH₂F	monofluoroamine	nh2f
389	H₂F₂	Hydrogen fluoride dimer	h2f2
390	CH₃Cl⁺	Methyl chloride cation	ch3cl+
391	SiH₃F	monofluorosilane	sih3f
392	GeH₃F	monofluorogermane	geh3f
393	GeH₃Cl	monochlorogermane	geh3cl
394	CH₃I	methyl iodide	ch3i
395	SiH₃I	Silyl Iodide	sih3i
396	Ne₂	Neon diatomic	ne2
397	C₃⁺	carbon trimer cation	c3+
398	SiC₂	Silicon dicarbide	sic2
399	C₃H₃	Propargyl radical	propargyl
400	C₃H₃^-	Propargyl anion	c3h3-
401	C₃H₃⁺	cyclopropenyl cation	cpr+
402	C₃H₃⁺	Propargyl cation	c3h3+
403	CH₂CCH₂	allene	allene
404	C₃H₅⁺	Allyl cation	allyl+
405	Zn(CH₃)₂	dimethyl zinc	dmz
406	SiH₂(CH₃)₂	dimethylsilane	dms
407	CuCN	Copper cyanide	cucn
408	AlCN	Aluminum monocyanide	alcn
409	AlNC	Aluminum isocyanide	alnc
410	CNN	Diazocarbene	cnn
411	N₃^-	azide anion	n3-
412	HCNN	diazomethyl radical	hcnn
413	HN₃	hydrogen azide	hn3
414	CH₂N₂	diazirine	ch2n2
415	CH₂NN	diazomethane	ch2nn
416	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
417	CH₃CN⁺	Acetonitrile cation	ch3cn+
418	CH₃NC	methyl isocyanide	ch3nc
419	NHCHNH₂	aminomethanimine	cn2h4
420	C₂H₅N	Aziridine	c2h5n
421	CH₂CHNH₂	aminoethene	aminoethene
422	CH₂NCH₃	N-methylmethanimine	nmm
423	NH₂BHNH₂	diaminoborane	nh2bhnh2
424	CH₃NHCH₃	Dimethylamine	ch3nhch3
425	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
426	Li₂O⁺	dilithium oxide cation	li2o+
427	LiO₂	Lithium dioxide	lio2
428	CNO^-	fulminate	cno-
429	NCO^-	cyanate	nco-
430	SCN	thiocyanato radical	scn
431	SCN^-	thiocyanide anion	scn-
432	BO₂	Boron dioxide	bo2
433	BO₂^-	Boron dioxide anion	bo2-
434	BO₂⁺	Boron dioxide cation	bo2+
435	N₂O⁺	Nitrous oxide cation	n2o+
436	CO₂^-	Carbon dioxide anion	co2-
437	OCS⁺	Carbonyl sulfide cation	cos+
438	SiO₂	silicon dioxide	sio2
439	CS₂⁺	Carbon disulfide cation	cs2+
440	GeO₂	Germanium dioxide	geo2
441	SCTe	Carbon sulfide Telluride	scte
442	NO₂^-	Nitrogen dioxide anion	no2-
443	PO₂	Phosphorus dioxide	po2
444	PO₂^-	Phosphorus dioxide anion	po2-
445	PO₂⁺	Phosphorus dioxide cation	po2+
446	O₃^-	Ozone anion	o3-
447	O₃⁺	Ozone cation	o3+
448	SO₂^-	Sulfur dioxide anion	so2-
449	SO₂⁺	Sulfur dioxide cation	so2+
450	SSO	Disulfur monoxide	sso
451	S₃^-	Sulfur trimer anion	s3-
452	TeO₂	Tellurium Dioxide	teo2
453	CS₂H⁺	Carbon disulfide, protonated	cs2h+
454	HNCO	Isocyanic acid	hnco
455	HOCN	cyanic acid	hocn
456	HCO₂^-	formate anion	hco2-
457	HNNO	nitrosoazane	hnno
458	HOCO⁺	Hydrocarboxyl cation	hoco+
459	HNO₂	Nitrous acid	hno2
460	HNO₂⁺	nitrous acid cation	hno2+
461	CH₂CO⁺	Ketene cation	ch2co+
462	HCCOH	ethynol	hccoh
463	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
464	CH₂O₂	Dioxirane	diox
465	CH₂CHO	Vinyloxy radical	ch2cho
466	CH₃CO	Acetyl radical	ch3co
467	CH₃CO^-	Acetyl anion	ch3co-
468	CH₃CO⁺	acetyl cation	ch3co+
469	CH₂OOH	CH2OOH radical	ch2ooh
470	CH₃OO	methylperoxy radical	ch3oo
471	CH₃OO^-	methylperoxy anion	ch3oo-
472	CH₃OO⁺	methylperoxy cation	ch3oo+
473	CH₂CHOH	ethenol	ch2choh
474	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
475	CH₃OOH	Methyl peroxide	ch3ooh
476	H₂OH₂CO	water formaldehyde dimer	h2oh2co
477	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
478	CH₃CH₂O	Ethoxy radical	ethoxy
479	CH₃OCH₂	methoxymethyl radical	ch3och2
480	CH₃CH₂OH	Ethanol	etoh
481	CH₃OCH₃	Dimethyl ether	meome
482	CH₃OHH₂O	methanol water dimer	ch3ohh2o
483	H₂OCH₃OH	water methanol dimer	h2och3oh
484	ZnF₂	Zinc difluoride	znf2
485	FCN	Cyanogen fluoride	fcn
486	ClCN	chlorocyanogen	clcn
487	ICN	Cyanogen iodide	icn
488	FBO	Boron monofluoride monoxide	fbo
489	MgCl₂	Magnesium dichloride	mgcl2
490	ZnCl₂	Zinc dichloride	zncl2
491	BeBr₂	Beryllium bromide	bebr2
492	CaF₂	Calcium difluoride	caf2
493	FNO	Nitrosyl fluoride	fno
494	ClNO	Nitrosyl chloride	clno
495	BrNO	Nitrosyl bromide	brno
496	INO	Nitrosyl iodide	ino
497	CF₂^-	Difluoromethylene anion	cf2-
498	CF₂⁺	Difluoromethylene cation	cf2+
499	SiF₂	Silicon difluoride	sif2
500	CCl₂	dichloromethylene	ccl2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

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-

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

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

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Germanium atom

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

GeH₃

Germyl radical

geh3

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH

Arsenic monohydride

ash

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

100

I⁺

Iodine atom cation

iodine+

101

Hydrofluoric acid-d

102

HF^-

hydrogen fluoride anion

hf-

103

HF⁺

hydrogen fluoride cation

hf+

104

DCl

Hydrochloric acid-d

dcl

105

HCl^-

hydrogen chloride anion

hcl-

106

Hydrogen iodide

107

HI⁺

Hydrogen iodide cation

hi+

108

H₂F⁺

dihydrogen fluoride cation

h2f+

109

H₂I⁺

Iodonium

h2i+

110

Ne^-

Neon atom anion

ne-

111

Ar^-

Argon atom anion

ar-

112

Ar⁺

Argon atom cation

ar+

113

Iron atom

114

Xenon atom

115

NeH⁺

neon hydrogen cation

neh+

116

XeH⁺

Xenon, protonated

xeh+

117

Cobalt atom

cobalt

118

Nickel atom

119

Li₂^-

lithium diatomic anion

li2-

120

NaLi

lithium sodium

lina

121

NaLi^-

lithium sodium anion

lina-

122

NaLi⁺

lithium sodium cation

lina+

123

LiK

Lithium Potassium

lik

124

NaK

Sodium Potassium

nak

125

Cu₂

Copper diatomic

cu2

126

LiBe

Lithium Beryllium

libe

127

LiMg

Lithium magnesium

limg

128

NaBe

Sodium Beryllium

nabe

129

NaMg

Sodium Magnesium

namg

130

Be₂^-

Beryllium diatomic anion

be2-

131

Be₂⁺

Beryllium diatomic cation

be2+

132

Mg₂^-

magnesium diatomic anion

mg2-

133

Mg₂⁺

magnesium diatomic cation

mg2+

134

B₂^-

Boron diatomic anion

b2-

135

Al₂

Aluminum diatomic

al2

136

Al₂^-

aluminum diatomic anion

al2-

137

Al₂⁺

aluminum diatomic cation

al2+

138

BC^-

boron monocarbide anion

bc-

139

BC⁺

boron monocarbide cation

bc+

140

C₂^-

carbon diatomic anion

c2-

141

SiC^-

silicon monocarbide anion

sic-

142

SiC⁺

silicon monocarbide cation

sic+

143

Si₂

Silicon diatomic

si2

144

Si₂^-

silcon diatomic anion

si2-

145

Si₂⁺

silcon diatomic cation

si2+

146

GeC

Germanium monocarbide

gec

147

Ge₂

Germanium diatomic

ge2

148

C₂H⁺

Ethynyl cation

c2h+

149

ZnCH₂

Zinc methylene

znch2

150

CCH₂

vinylidene

151

Si₂H₂

disilyne

si2h2

152

CuCH₃

monomethyl copper

cuch3

153

ZnCH₃

Zinc monomethyl

znch3

154

CH₃CH

methylmethylene

ch3ch

155

CH₂SiH₂

silaethylene

ch2sih2

156

C₂H₅⁺

Ethyl cation

c2h5+

157

C₂H₆⁺

ethane cation

c2h6+

158

CH₃SiH₃

methyl silane

ch3sih3

159

GeH₃CH₃

methyl germane

geh3ch3

160

C₂H₇⁺

Ethane, protonated

c2h7+

161

LiN

Lithium Nitride

lin

162

LiN⁺

Lithium Nitride cation

lin+

163

BeN^-

Beryllium mononitride anion

ben-

164

BN^-

boron nitride anion

bn-

165

AlN^-

aluminum mononitride anion

aln-

166

AlN⁺

aluminum mononitride cation

aln+

167

BN⁺

boron nitride cation

bn+

168

AlN

Aluminum nitride

aln

169

CN⁺

Cyano cation

cn+

170

Carbon monophosphide

171

CP^-

carbon monophosphide anion

cp-

172

CP⁺

carbon monophosphide cation

cp+

173

SiN

Silicon nitride

sin

174

SiN^-

silicon mononitride anion

sin-

175

SiN⁺

silicon mononitride cation

sin+

176

SiP^-

Silicon monophosphide anion

sip-

177

SiP⁺

Silicon monophosphide cation

sip+

178

TiN

Titanium mononitride

tin

179

Phosphorus mononitride

180

PN^-

phosphorus nitride anion

pn-

181

PN⁺

phosphorus nitride cation

pn+

182

P₂^-

phosphorus diatomic anion

p2-

183

P₂⁺

phosphorus diatomic cation

p2+

184

SbN

Antimony nitride

sbn

185

As₂

Arsenic diatomic

as2

186

HNB

hydrogen nitrogen boron

hnb

187

HNC

hydrogen isocyanide

hnc

188

HCN^-

Hydrogen cyanide anion

hcn-

189

HCP

Phosphaethyne

hcp

190

HCP⁺

Phosphaethyne cation

hcp+

191

NNH

Dinitrogen monohydride

nnh

192

HPO

Hydrogen phosphorus oxide

hpo

193

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

194

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

195

H₂CN⁺

hydrocyanonium cation

h2cn+

196

HCNH⁺

N-protonated HCN

hcnh+

197

H₂NN

Isodiazene

h2nn

198

P₂H₄

Diphosphine

p2h4

199

CH₃PH₂

Methyl phosphine

ch3ph2

200

CH₃NH₃⁺

protonated methylamine

ch3nh3+

201

LiO^-

lithium oxide anion

lio-

202

LiO⁺

lithium oxide cation

lio+

203

NaO^-

sodium oxide anion

nao-

204

NaO⁺

sodium oxide cation

nao+

205

CuO

Copper Monoxide

cuo

206

LiSe

Lithium monoselenide

lise

207

BeO^-

Beryllium monoxide anion

beo-

208

BeS

beryllium sulfide

bes

209

MgO

magnesium oxide

mgo

210

MgO^-

magnesium oxide anion

mgo-

211

MgO⁺

magnesium oxide cation

mgo+

212

MgS

magnesium sulfide

mgs

213

MgS^-

magnesium sulfide anion

mgs-

214

MgS⁺

magnesium sulfide cation

mgs+

215

ZnO

zinc monoxide

zno

216

ZnS

Zinc sulfide

zns

217

BeS^-

Beryllium monosulfide anion

bes-

218

BeS⁺

Beryllium monosulfide cation

bes+

219

BO^-

boron monoxide anion

bo-

220

AlO

Aluminum monoxide

alo

221

AlO^-

Aluminum monoxide anion

alo-

222

AlO⁺

aluminum monoxide cation

alo+

223

boron sulfide

224

BS^-

boron monosulfide anion

bs-

225

BS⁺

boron monosulfide cation

bs+

226

AlS

Aluminum sulfide

als

227

AlS^-

aluminum monosulfide anion

als-

228

AlS⁺

aluminum monosulfide cation

als+

229

GaS

Gallium monosulfide

gas

230

BO⁺

boron monoxide cation

bo+

231

carbon monosulfide

232

CS^-

carbon monosulfide anion

cs-

233

CS⁺

carbon monosulfide cation

cs+

234

SiO

Silicon monoxide

sio

235

SiO^-

silicon monoxide anion

sio-

236

SiO⁺

silicon monoxide cation

sio+

237

SiS

silicon monosulfide

sis

238

SiS^-

silicon monosulfide anion

sis-

239

SiS⁺

silicon monosulfide cation

sis+

240

CSe

Carbon monoselenide

cse

241

CSe^-

Carbon monoselenide anion

cse-

242

CSe⁺

Carbon monoselenide cation

cse+

243

GeSe

Germanium monoselenide

gese

244

NS⁺

nitrogen sulfide cation

ns+

245

PO^-

phosphorus monoxide anion

po-

246

PO⁺

phosphorus monoxide cation

po+

247

PS^-

phosphorus monosulfide anion

ps-

248

PS⁺

phosphorus monosulfide cation

ps+

249

AsO

Arsenic monoxide

aso

250

O₂^--

dioxygen dianion

o2--

251

SO^-

sulfur monoxide anion

so-

252

S₂^-

sulfur diatomic anion

s2-

253

S₂⁺

sulfur diatomic cation

s2+

254

SeO^-

selenium monoxide anion

seo-

255

SeO⁺

selenium monoxide cation

seo+

256

SeS

Selenium monosulfide

ses

257

SeS^-

selenium monosulfide anion

ses-

258

SeS⁺

selenium monosulfide cation

ses+

259

TeO

Tellurium monoxide

teo

260

Se₂

Selenium diatomic

se2

261

Se₂^-

selenium diatomic anion

se2-

262

Se₂⁺

selenium diatomic cation

se2+

263

Te₂

Tellurium diatomic

te2

264

NaOH

sodium hydroxide

naoh

265

MgOH

magnesium hydroxide

mgoh

266

CaOH

Calcium monohydroxide

caoh

267

HBS

hydrogen boron sulfide

hbs

268

HCO

Formyl radical

hco

269

HCO⁺

Formyl cation

hco+

270

HCS

Thioformyl radical

hcs

271

HCS^-

Thioformyl anion

hcs-

272

HCS⁺

Thioformyl cation

hcs+

273

HNO

Nitrosyl hydride

hno

274

HNO^-

Nitrosyl hydride anion

hno-

275

HNS

Sulfur imide

hns

276

HNS^-

Sulfur imide anion

hns-

277

HO₂^-

Hydroperoxy anion

ho2-

278

H₂CSe

Selenoformaldehyde

h2cse

279

H₂Se₂

hydrogen diselenide

h2se2

280

CH₃O

Methoxy radical

ch3o

281

CH₃S

thiomethoxy

ch3s

282

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

283

CH₃SeH

Methane selenol

ch3seh

284

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

285

H₂ONH₃

Water Ammonia Dimer

h2onh3

286

LiCl^-

lithium chloride anion

licl-

287

LiCl⁺

lithium chloride cation

licl+

288

NaF^-

sodium fluoride anion

naf-

289

Potassium Fluoride

290

NaCl^-

sodium chloride anion

nacl-

291

NaCl⁺

sodium chloride cation

nacl+

292

KCl

Potassium Chloride

kcl

293

CuF

Copper monofluoride

cuf

294

LiBr^-

lithium bromide anion

libr-

295

LiBr⁺

lithium bromide cation

libr+

296

CuCl

Copper monochloride

cucl

297

NaBr

Sodium Bromide

nabr

298

NaBr^-

sodium bromide anion

nabr-

299

NaBr⁺

sodium bromide cation

nabr+

300

KBr

Potassium Bromide

kbr

301

LiI

Lithium Iodide

lii

302

NaI

Sodium Iodide

nai

303

Potassium Iodide

304

LiF^-

lithium fluoride anion

lif-

305

BeF

Beryllium monofluoride

bef

306

BeF⁺

Beryllium monofluoride cation

bef+

307

BeCl

beryllium monochloride

becl

308

MgF

Magnesium monofluoride

mgf

309

MgF^-

magnesium fluoride anion

mgf-

310

CaF

Calcium monofluoride

caf

311

MgCl

magnesium monochloride

mgcl

312

MgCl^-

magnesium monochloride anion

mgcl-

313

MgCl⁺

magnesium monochloride cation

mgcl+

314

CaCl

calcium monochloride

cacl

315

ZnF^-

Zinc monofluoride anion

znf-

316

ZnF⁺

Zinc monofluoride cation

znf+

317

ZnCl

Zinc monochloride

zncl

318

BeCl^-

beryllium monochloride anion

becl-

319

BeCl⁺

beryllium monochloride cation

becl+

320

BF^-

Boron monofluoride anion

bf-

321

BF⁺

Boron monofluoride cation

bf+

322

AlF

Aluminum monofluoride

alf

323

AlF^-

Aluminum monofluoride anion

alf-

324

AlF⁺

Aluminum monofluoride cation

alf+

325

BCl

boron monochloride

bcl

326

BCl^-

boron monochloride anion

bcl-

327

BCl⁺

boron monochloride cation

bcl+

328

AlCl^-

aluminum monochloride anion

alcl-

329

AlCl⁺

aluminum monochloride cation

alcl+

330

AlI

Aluminum monoiodide

ali

331

GaBr

Gallium monobromide

gabr

332

CF^-

carbon monofluoride anion

cf-

333

CF⁺

carbon monofluoride cation

cf+

334

CCl

carbon monochloride

ccl

335

CCl^-

carbon monochloride anion

ccl-

336

CCl⁺

carbon monochloride cation

ccl+

337

SiCl

Clorosilylidyne

sicl

338

SiCl^-

silicon monochloride anion

sicl-

339

SiCl⁺

silicon monochloride cation

sicl+

340

GeF

Germanium monofluoride

gef

341

GeCl

Germanium monochloride

gecl

342

nitrogen fluoride

343

NF^-

nitrogen monofluorine anion

nf-

344

NF⁺

nitrogen monofluoirde cation

nf+

345

NCl^-

nitrogen monochloride anion

ncl-

346

NCl⁺

nitrogen monochloride cation

ncl+

347

phosphorus monofluoride

348

PF^-

phosphorus monofluoride anion

pf-

349

PF⁺

phosphorus monofluoride cation

pf+

350

PCl

phosphorus chloride

pcl

351

PCl^-

phosphorus monochloride anion

pcl-

352

PCl⁺

phosphorus monochloride cation

pcl+

353

SbF

Antimony monofluoride

sbf

354

SbCl

Antimony monochloride

sbcl

355

FO^-

flourine oxide anion

fo-

356

FO⁺

fluorine monoxide cation

fo+

357

ClO

Monochlorine monoxide

clo

358

ClO^-

chlorine monoxide anion

clo-

359

ClO⁺

chlorine monoxide cation

clo+

360

SF^-

sulfur monofluoride anion

sf-

361

SF⁺

sulfur monofluoride cation

sf+

362

SCl^-

sulfur monochloride anion

scl-

363

SCl⁺

sulfur monochloride cation

scl+

364

BrO⁺

Bromine monoxide cation

bro+

365

SBr

Sulfur monobromide radical

sbr

366

SBr⁺

Sulfur monobromide cation

sbr+

367

Iodine monoxide

368

SeBr

Selenium monobromide

sebr

369

ClF^-

clorine monofluoride anion

clf-

370

BrF^-

bromine fluoride anion

brf-

371

BrF⁺

bromine fluoride cation

brf+

372

BrCl^-

bromine chloride anion

brcl-

373

BrCl⁺

bromine chloride cation

brcl+

374

Iodine monofluoride

375

ICl

Iodine monochloride

icl

376

IBr

Iodine monobromide

ibr

377

I₂

Iodine diatomic

378

I₂⁺

Iodine diatomic cation

i2+

379

HSiF

fluorosilylene

hsif

380

HSiCl

Chlorosilylene

hsicl

381

HSiBr

monobromosilylene

hsibr

382

CHBr

bromomethylene

chbr

383

HOF

Hypofluorous acid

hfo

384

DOCl

Hypochlorous acid-d

docl

385

HOI

Hypoiodous acid

hoi

386

FHF

Hydrogen difluoride

fhf

387

FHF^-

Hydrogen difluoride anion

fhf-

388

NH₂F

monofluoroamine

nh2f

389

H₂F₂

Hydrogen fluoride dimer

h2f2

390

CH₃Cl⁺

Methyl chloride cation

ch3cl+

391

SiH₃F

monofluorosilane

sih3f

392

GeH₃F

monofluorogermane

geh3f

393

GeH₃Cl

monochlorogermane

geh3cl

394

CH₃I

methyl iodide

ch3i

395

SiH₃I

Silyl Iodide

sih3i

396

Ne₂

Neon diatomic

ne2

397

C₃⁺

carbon trimer cation

c3+

398

SiC₂

Silicon dicarbide

sic2

399

C₃H₃

Propargyl radical

propargyl

400

C₃H₃^-

Propargyl anion

c3h3-

401

C₃H₃⁺

cyclopropenyl cation

cpr+

402

C₃H₃⁺

Propargyl cation

c3h3+

403

CH₂CCH₂

allene

404

C₃H₅⁺

Allyl cation

allyl+

405

Zn(CH₃)₂

dimethyl zinc

dmz

406

SiH₂(CH₃)₂

dimethylsilane

dms

407

CuCN

Copper cyanide

cucn

408

AlCN

Aluminum monocyanide

alcn

409

AlNC

Aluminum isocyanide

alnc

410

CNN

Diazocarbene

cnn

411

N₃^-

azide anion

n3-

412

HCNN

diazomethyl radical

hcnn

413

HN₃

hydrogen azide

hn3

414

CH₂N₂

diazirine

ch2n2

415

CH₂NN

diazomethane

ch2nn

416

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

417

CH₃CN⁺

Acetonitrile cation

ch3cn+

418

CH₃NC

methyl isocyanide

ch3nc

419

NHCHNH₂

aminomethanimine

cn2h4

420

C₂H₅N

Aziridine

c2h5n

421

CH₂CHNH₂

aminoethene

422

CH₂NCH₃

N-methylmethanimine

nmm

423

NH₂BHNH₂

diaminoborane

nh2bhnh2

424

CH₃NHCH₃

Dimethylamine

ch3nhch3

425

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

426

Li₂O⁺

dilithium oxide cation

li2o+

427

LiO₂

Lithium dioxide

lio2

428

CNO^-

fulminate

cno-

429

NCO^-

cyanate

nco-

430

SCN

thiocyanato radical

scn

431

SCN^-

thiocyanide anion

scn-

432

BO₂

Boron dioxide

bo2

433

BO₂^-

Boron dioxide anion

bo2-

434

BO₂⁺

Boron dioxide cation

bo2+

435

N₂O⁺

Nitrous oxide cation

n2o+

436

CO₂^-

Carbon dioxide anion

co2-

437

OCS⁺

Carbonyl sulfide cation

cos+

438

SiO₂

silicon dioxide

sio2

439

CS₂⁺

Carbon disulfide cation

cs2+

440

GeO₂

Germanium dioxide

geo2

441

SCTe

Carbon sulfide Telluride

scte

442

NO₂^-

Nitrogen dioxide anion

no2-

443

PO₂

Phosphorus dioxide

po2

444

PO₂^-

Phosphorus dioxide anion

po2-

445

PO₂⁺

Phosphorus dioxide cation

po2+

446

O₃^-

Ozone anion

o3-

447

O₃⁺

Ozone cation

o3+

448

SO₂^-

Sulfur dioxide anion

so2-

449

SO₂⁺

Sulfur dioxide cation

so2+

450

SSO

Disulfur monoxide

sso

451

S₃^-

Sulfur trimer anion

s3-

452

TeO₂

Tellurium Dioxide

teo2

453

CS₂H⁺

Carbon disulfide, protonated

cs2h+

454

HNCO

Isocyanic acid

hnco

455

HOCN

cyanic acid

hocn

456

HCO₂^-

formate anion

hco2-

457

HNNO

nitrosoazane

hnno

458

HOCO⁺

Hydrocarboxyl cation

hoco+

459

HNO₂

Nitrous acid

hno2

460

HNO₂⁺

nitrous acid cation

hno2+

461

CH₂CO⁺

Ketene cation

ch2co+

462

HCCOH

ethynol

hccoh

463

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

464

CH₂O₂

Dioxirane

diox

465

CH₂CHO

Vinyloxy radical

ch2cho

466

CH₃CO

Acetyl radical

ch3co

467

CH₃CO^-

Acetyl anion

ch3co-

468

CH₃CO⁺

acetyl cation

ch3co+

469

CH₂OOH

CH2OOH radical

ch2ooh

470

CH₃OO

methylperoxy radical

ch3oo

471

CH₃OO^-

methylperoxy anion

ch3oo-

472

CH₃OO⁺

methylperoxy cation

ch3oo+

473

CH₂CHOH

ethenol

ch2choh

474

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

475

CH₃OOH

Methyl peroxide

ch3ooh

476

H₂OH₂CO

water formaldehyde dimer

h2oh2co

477

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

478

CH₃CH₂O

Ethoxy radical

ethoxy

479

CH₃OCH₂

methoxymethyl radical

ch3och2

480

CH₃CH₂OH

Ethanol

etoh

481

CH₃OCH₃

Dimethyl ether

meome

482

CH₃OHH₂O

methanol water dimer

ch3ohh2o

483

H₂OCH₃OH

water methanol dimer

h2och3oh

484

ZnF₂

Zinc difluoride

znf2

485

FCN

Cyanogen fluoride

fcn

486

ClCN

chlorocyanogen

clcn

487

ICN

Cyanogen iodide

icn

488

FBO

Boron monofluoride monoxide

fbo

489

MgCl₂

Magnesium dichloride

mgcl2

490

ZnCl₂

Zinc dichloride

zncl2

491

BeBr₂

Beryllium bromide

bebr2

492

CaF₂

Calcium difluoride

caf2

493

FNO

Nitrosyl fluoride

fno

494

ClNO

Nitrosyl chloride

clno

495

BrNO

Nitrosyl bromide

brno

496

INO

Nitrosyl iodide

ino

497

CF₂^-

Difluoromethylene anion

cf2-

498

CF₂⁺

Difluoromethylene cation

cf2+

499

SiF₂

Silicon difluoride

sif2

500

CCl₂

dichloromethylene

ccl2

501

CCl₂^-

dichloromethylene anion

ccl2-

502

CCl₂⁺

dichloromethylene cation

ccl2+

503

SiCl₂

Dichlorosilylene

sicl2

504

GeCl₂

Germanium dichloride

gecl2

505

FOO

Dioxygen monofluoride radical

foo

506

FOO⁺

Fluorine dioxide cation

foo+

507

ClOO

chloroperoxy radical

cloo

508

ClOO⁺

chloroperoxy cation

cloo+

509

OClO

Chlorine dioxide

oclo

510

OClO⁺

Chlorine dioxide cation

oclo+

511

ClS₂

Sulfur chloride

cls2

512

NF₂

Difluoroamino radical

nf2

513

NF₂⁺

Difluoroamino cation

nf2+

514

PF₂⁺

Phosphorus difluoride cation

pf2+

515

F₂O

Difluorine monoxide

f2o

516

SF₂⁺

sulfur difluoride cation

sf2+

517

Cl₂O

Dichlorine monoxide

cl2o

518

SeF₂

Selenium difluoride

sef2

519

BrOCl

Bromine hypochlorite

brocl

520

SeCl₂

Selenium Dichloride

secl2

521

SBr₂

Sulfur dibromide

sbr2

522

SeBr₂

Selenium dibromide

sebr2

523

BrOBr

Bromine oxide

brobr

524

Br₃^-

tribromide anion

br3-

525

I₃^-

triiodide

i3-

526

HCCF

Fluoroacetylene

hccf

527

HCCF⁺

fluoroacetylene cation

hccf+

528

HFCO

formyl fluoride

hfco

529

COHCl

Formyl chloride

cohcl

530

COHBr

Formyl bromide

cohbr

531

BHF₂

Difluoroborane

bhf2

532

BHCl₂

Borane, dichloro-

bhcl2

533

CHF₂

difluoromethyl radical

chf2

534

HOClO

Chlorous acid

hoclo

535

CH₂F₂

Methane, difluoro-

ch2f2

536

CH₂FCl

fluorochloromethane

ch2fcl

537

CH₂ClI

chloroiodomethane

ch2cli

538

CH₂BrI

bromoiodomethane

ch2bri

539

CH₂CHF

Ethene, fluoro-

ch2chf

540

CH₂CHF⁺

fluoroethene cation

ch2chf+

541

C₂H₃Cl

Ethene, chloro-

ch2chcl

542

C₂H₃Br

vinyl bromide

c2h3br

543

C₂H₃I

Vinyl iodide

c2h3i

544

CH₃OCl

methyl hypochlorite

ch3ocl

545

C₂H₅F

fluoroethane

c2h5f

546

CH₃CH₂Cl

Ethyl chloride

c2h5cl

547

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

548

C₂H₅Br

Ethyl bromide

etbr

549

C₂H₅I

Ethyl iodide

c2h5i

550

XeF₂

Xenon difluoride

xef2

551

C₄⁺

Carbon tetramer cation

c4+

552

C₂H₃CCH

1-Buten-3-yne

c2h3cch

553

H₂CCCCH₂

Butatriene

h2cccch2

554

C₄H₆

Cyclobutene

c822355

555

C₄H₆

Methylenecyclopropane

c6142730

556

CH₂CCHCH₃

1,2-Butadiene

butad12

557

CH₃CCCH₃

2-Butyne

c503173

558

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

559

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

560

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

561

B(CH₃)₃

trimethylborane

bme3

562

Al(CH₃)₃

trimethyl aluminum

tma

563

C(CH₃)₃

Tert-butyl radical

tbutyl

564

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

565

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

566

CH₃CH(CH₃)CH₃

Isobutane

isobutane

567

SiH(CH₃)₃

trimethylsilane

trimsi

568

C₂N₂⁺

Cyanogen cation

c2n2+

569

P₄

Phosphorus tetramer

570

HCCCN

Cyanoacetylene

hcccn

571

C₃H₃N

acrylonitrile

ch2chcn

572

C₂H₅CN

ethyl cyanide

c2h5cn

573

CH₅N₃

Guanidine

guanidine

574

CH₆N₃⁺

guanidinium

ch6n3+

575

C₃H₇N

Cyclopropylamine

cpram

576

C₃H₇N

Azetidine

azet

577

C₂H₈N₂

Ethylenediamine

ethdiam

578

CH₃NHNHCH₃

dimethyl hydrazine

dmh

579

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

580

N(CH₃)₃

Trimethylamine

trimeam

581

As(CH₃)₃

trimethyl arsine

tmas

582

Li₂O₂

dilithium dioxide

li2o2

583

Na₂O₂

disodium dioxide

na2o2

584

K₂O₂

dipotassium dioxide

k2o2

585

B₂O₂

Diboron dioxide

b2o2

586

CO₃^--

carbonate

co3--

587

NO₃

Nitrogen trioxide

no3

588

SO₃^-

Sulfur trioxide anion

so3-

589

SO₃^--

Sulfate dianion

so3--

590

SO₃⁺

Sulfur trioxide cation

so3+

591

TeO₃

Tellurium trioxide

teo3

592

HCO₃^-

bicarbonate anion

hco3-

593

HNO₃

Nitric acid

hno3

594

HSO₃

Hydroxysulfonyl radical

hso3

595

C₂H₂CO

cyclopropenone

c2h2co

596

HCCCHO

2-propynal

hcccho

597

C₂H₂O₂

Ethanedial

c2h2o2

598

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

599

H₂CO₃

Carbonic acid

h2co3

600

H₂CS₃

thiocarbonic acid

h2cs3

601

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

602

C₂H₃NO

Nitrosoethylene

c2h3no

603

CH₃COO^-

acetate anion

ch3coo-

604

CH₃ONO

Methyl nitrite

ch3ono

605

H₃BO₃

Boric acid

h3bo3

606

H₃CO₃⁺

carbonic acid, protonated

h3co3+

607

C₃H₄O

2-Propyn-1-ol

c107197

608

C₃H₄O

allenol

c9000071

609

C₃H₄O

Cyclopropanone

cpone

610

C₃H₄O

Methylketene

c6004440

611

CH₂CHCHO

Acrolein

c3h4o

612

NH₂CONH₂⁺

Urea cation

urea+

613

NH₂CSNH₂

Thiourea

thiourea

614

C₂H₄O₂

1,3-dioxetane

c2h4o2

615

CH₃COOH

Acetic acid

ch3cooh

616

CH₃OCHO

methyl formate

ch3ocho

617

CHOCH₂OH

hydroxy acetaldehyde

haa

618

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

619

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

620

HCOOHH₂O

Formic acid water dimer

hcoohh2o

621

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

622

CH₃CONH₂

Acetamide

acetamide

623

C₂H₅OO

ethylperoxy radical

c2h5oo

624

C₃H₆O

Propylene oxide

prox

625

CH₃COCH₃

Acetone

acetone

626

C₃H₆S

Thietane

thietane

627

C₃H₆S

Thiirane, methyl-

methiirane

628

C₂H₆O₂

1,2-Ethanediol

ethdiol

629

CH₃OOCH₃

dimethylperoxide

dmp

630

CH₃SOCH₃

Dimethyl sulfoxide

dmso

631

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

632

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

633

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

634

C₃H₇OH

1-Propanol

proh

635

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

636

C₃H₇SH

1-Propanethiol

prsh

637

CH₃CHSHCH₃

2-Propanethiol

isoprsh

638

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

639

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

640

Na₂F₂

Sodium Fluoride Dimer

na2f2

641

Na₂Cl₂

Disodium dichloride

na2cl2

642

C₂F₂

difluoroacetylene

c2f2

643

C₂Cl₂

dichloroacetylene

c2cl2

644

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

645

ClNO₂

Nitryl chloride

clno2

646

BrONO

Bromine nitrite

brono

647

N₂F₂

(Z)-Difluorodiazene

n2f2_z

648

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

649

CF₂O

Carbonic difluoride

f2co

650

COFCl

Carbonic chloride fluoride

cofcl

651

CCl₂O

Phosgene

cl2co

652

COBr₂

Carbonic dibromide

cobr2

653

BF₃^-

Borane, trifluoro- anion

bf3-

654

BClF₂

Chlorodifluoroborane

bclf2

655

AlF₂Cl

Aluminum chloride difluoride

alclf2

656

AlFCl₂

Aluminum dichloride fluoride

alcl2f

657

AlCl₃

Aluminum trichloride

alcl3

658

AlBr₃

Aluminum Bromide

albr3

659

ClO₃

Chlorine trioxide

clo3

660

ClO₃^-

chlorate anion

clo3-

661

BrO₃^-

Bromate anion

bro3-

662

CF₃

Trifluoromethyl radical

cf3

663

CCl₃

Trichloromethyl radical

ccl3

664

CCl₃^-

Trichloromethyl anion

ccl3-

665

CCl₃⁺

Trichloromethyl cation

ccl3+

666

SiCl₃

trichlorosilyl radical

sicl3

667

SiCl₃⁺

trichlorosilyl cation

sicl3+

668

FOOF

Perfluoroperoxide

foof

669

FSSF

Difluorodisulfane

fssf

670

S₂F₂

Thio-thionyl fluoride

s2f2

671

SOCl₂

thionyl chloride

socl2

672

SeOCl₂

selenium oxychloride

seocl2

673

NF₃

Nitrogen trifluoride

nf3

674

NF₃^-

Nitrogen trifluoride anion

nf3-

675

NF₃⁺

Nitrogen trifluoride cation

nf3+

676

PF₃

Phosphorus trifluoride

pf3

677

AsF₃

Arsenic trifluoride

asf3

678

PCl₃

Phosphorus trichloride

pcl3

679

SbF₃

Antimony Trifluoride

sbf3

680

SbCl₃

Antimony Trichloride

sbcl3

681

AsBr₃

Arsenic tribromide

asbr3

682

NI₃

Nitrogen triiodide

ni3

683

PI₃

Phosphorus triiodide

pi3

684

ClSSCl

Disulfur dichloride

s2cl2

685

BrF₃

Bromine trifluoride

brf3

686

IF₃

iodone trifluoride

if3

687

CHF₃

Methane, trifluoro-

chf3

688

CHF₂Cl

difluorochloromethane

chf2cl

689

CHFCl₂

fluorodichloromethane

chfcl2

690

CHCl₃

Chloroform

chcl3

691

SiHCl₃

Trichlorosilane

sihcl3

692

CHBrCl₂

Methane, bromodichloro-

chbrcl2

693

CHCl₂I

dichloroiodomethane

chcl2i

694

CHClBr₂

Methane, dibromochloro-

chclbr2

695

CHBr₃

bromoform

chbr3

696

CHI₃

Iodoform

chi3

697

C₂H₂F₂

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

c2h2f2e

698

C₂H₂F₂

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

c2h2f2z

699

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

700

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

701

CHClCHCl

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

chclchcle

702

CHClCHCl

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

chclchclz

703

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

704

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

705

CH₃COF

Acetyl fluoride

ch3cof

706

CH₂ClCHO

chloroacetaldehyde

ch2clcho

707

CH₃COCl

Acetyl Chloride

ch3cocl

708

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

709

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

710

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

711

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

712

CH₂CFCH₃

2-fluoropropene

2fpro

713

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

714

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

715

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

716

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

717

CH₃CH₂CH₂Br

n-propyl bromide

prbr

718

CH₃CHBrCH₃

i-propyl bromide

iprbr

719

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

720

C₅H₅

cyclopentadienyl radical

c5h5

721

C₅H₅^-

cylopentadienyl anion

c5h5-

722

C₅H₆

1,3-Cyclopentadiene

c542927

723

C₅H₆

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

c78808

724

C₅H₆

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

c2004695

725

C₅H₆

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

c1574409

726

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

727

C₅H₆

Cyclopropylacetylene

c6746947

728

C₅H₇

1,3-pentadienyl radical

pdyl

729

C₅H₇

cyclopentenyl radical

cpyl

730

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

731

C₅H₈

1,2-Pentadiene

c591957

732

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

733

C₅H₈

1,3-Pentadiene, (E)-

c2004708

734

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

735

C₅H₈

1,4-Pentadiene

c591935

736

C₅H₈

1-pentyne

a1pentyne

737

C₅H₈

2,3-Pentadiene

c591968

738

C₅H₈

Cyclobutane, methylene-

c1120565

739

C₅H₈

Cyclopentene

c142290

740

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

741

C₅H₁₀

1-Butene, 2-methyl-

c563462

742

C₅H₁₀

2-Butene, 2-methyl-

c513359

743

C₅H₁₀

2-Pentene, (E)-

c646048

744

C₅H₁₀

2-Pentene, (Z)-

c627203

745

C₅H₁₀

Cyclopentane

c287923

746

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

747

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

748

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

749

C₅H₁₂

Butane, 2-methyl-

buta2

750

C₅H₁₂

Pentane

pentane

751

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

752

Si(CH₃)₄

tetramethylsilane

tms

753

N₂O₃

Dinitrogen trioxide

n2o3

754

C₃H₂N₂

Malononitrile

c3h2n2

755

C₂H₃N₃

1H-1,2,4-Triazole

c288880

756

C₃H₄N₂

1H-Pyrazole

1hpyraz

757

C₄H₅N

(E)-2-Butenenitrile

c627269

758

C₄H₅N

(Z)-2-Butenenitrile

c1190767

759

C₄H₅N

2H-pyrrole

pyrrole2

760

C₄H₅N

3H-pyrrole

pyrrole3

761

C₄H₅N

Cyclopropanecarbonitrile

c5500210

762

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

763

C₃H₆N₂

3-Aminopropionitrile

c151188

764

C₅H₈

Bicyclo[2.1.0]pentane

c185944

765

C₅H₈

Spiropentane

c157404

766

C₄H₉N

Cyclobutylamine

cbam

767

C₄H₉N

Pyrrolidine

pyrrolidine

768

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

769

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

770

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

771

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

772

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

773

C₃O₂⁺

Carbon suboxide cation

c3o2+

774

B₂O₃

diboron trioxide

b2o3

775

CaCO₃

Calcium Carbonate

caco3

776

PO₄^---

phosphate

po4---

777

SO₄^--

sulfate

so4--

778

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

779

CHOCOOH

oxo acetic acid

oaa

780

H₂SO₄

Sulfuric acid

h2so4

781

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

782

CH₃NO₃

Methyl nitrate

ch3no3

783

H₃PO₄

Phosphoric Acid

h3po4

784

C₄H₄O

Furan

furan

785

C₄H₄O⁺

Furan cation

furan+

786

C₄H₄S

Thiophene

furans

787

C₃H₄O₂

β–Propiolactone

beta

788

C₃H₄O₂

2-Propenoic acid

propenoic2

789

C₃H₄O₂

propanedial

790

C₃H₄O₂

propenalol

791

C₂H₄O₃

trioxolane124

triox

792

HOCH₂COOH

Hydroxyacetic acid

hac

793

CH₂CHCONH₂

Acrylamide

c79061

794

CH₅N₃S

Hydrazinecarbothioamide

c79196

795

H₂NCH₂COOH

Glycine

glycine

796

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

797

C₄H₆O

cis-2-butenal

butenal2c

798

C₄H₆O

Cyclobutanone

cbutone

799

C₄H₆O

Furan, 2,3-dihydro-

furan23h

800

C₄H₆O

Furan, 2,5-dihydro-

furan25h

801

CHOCHCHCH₃

2-Butenal

butenal2

802

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

803

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

804

C₂H₆N₂O

Urea, methyl-

c598505

805

C₃H₆O₂

1,3-Dioxolane

dioxolane

806

CH₃COOCH₃

methyl acetate

aame

807

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

808

C₃H₇NO

dimethylformamide

dmf

809

C₃H₇NO

Propanamide

propanam

810

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

811

C₄H₈O

Cyclobutanol

c2919235

812

C₄H₈O

Furan, tetrahydro-

thf

813

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

814

CH₃COCH₂CH₃

2-Butanone

buta2one

815

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

816

CHOCH₂CH₂CH₃

Butanal

butanal

817

C₃H₈O₂

1,3-Propanediol

c504632

818

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

819

C₃H₈O₂

Methane, dimethoxy-

c109875

820

C₃H₈O₂

Propylene glycol

c57556

821

C₃H₈S₂

1,3-Propanedithiol

c109808

822

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

823

C₄H₁₀O

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

butanol2

824

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

825

C₄H₁₀O

Ethoxy ethane

etoet

826

C₄H₁₀O

Propane, 2-methoxy-

c598538

827

C₄H₁₀O⁺

1-Butanol cation

butanol1+

828

C₂H₅SC₂H₅

Diethyl sulfide

etset

829

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

830

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

831

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

832

FNO₃

Fluorine nitrate

fno3

833

ClONO₂

Chlorine nitrate

clono2

834

TiCl₄

Titanium tetrachloride

ticl4

835

ClO₄^-

perchlorate anion

clo4-

836

BF₄^-

tetrafluoroboron anion

bf4-

837

ClFO₃

Perchloryl fluoride

clfo3

838

SO₂F₂

Sulfuryl fluoride

so2f2

839

SO₂Cl₂

Sulfuryl chloride

so2cl2

840

F₃NO

Nitrogen trifluoride oxide

f3no

841

F₃PO

Phosphoryl fluoride

pf3o

842

Cl₃PO

Phosphoryl chloride

pcl3o

843

CF₄

Carbon tetrafluoride

cf4

844

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

845

SiF₄

Silicon tetrafluoride

sif4

846

CF₂Cl₂

difluorodichloromethane

cf2cl2

847

CFCl₃

Trichloromonofluoromethane

cfcl3

848

GeF₄

Germanium tetrafluoride

gef4

849

CCl₄

Carbon tetrachloride

ccl4

850

CCl₄⁺

Carbon tetrachloride cation

ccl4+

851

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

852

SiCl₄

Silane, tetrachloro-

sicl4

853

CF₃I

trifluoroiodomethane

cf3i

854

CBrCl₃

Methane, bromotrichloro-

cbrcl3

855

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

856

GeCl₄

Germanium Tetrachloride

gecl4

857

CCl₃I

trichloroiodomethane

ccl3i

858

CFClBrI

fluorochlorobromoiodomethane

cfclbri

859

CF₂I₂

difluorodiiodomethane

cf2i2

860

CCl₂I₂

dichlorodiiodomethane

ccl2i2

861

SiBr₄

Silicon tetrabromide

sibr4

862

CBr₃I

tribromoiododmethane

cbr3i

863

GeBr₄

Germanium tetrabromide

gebr4

864

CI₄

tetraiodomethane

ci4

865

SiI₄

silicon tetraiodide

sii4

866

SCl₄

Sulfur tetrachloride

scl4

867

C₂HF₃

Trifluoroethylene

c2hf3

868

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

869

CHClCCl₂

Trichloroethylene

chclccl2

870

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

871

HClO₄

perchloric acid

hclo4

872

HSO₃F

Fluorosulfonic acid

hso3f

873

CHClCCHCl

1,3-dichloroallene

chclcchcl

874

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

875

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

876

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

877

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

878

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

879

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

880

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

881

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

882

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

883

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

884

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

885

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

886

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

887

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

888

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

889

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

890

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

891

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

892

CH₃CClCHCH₃

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

bute2cl2e

893

CH₃CClCHCH₃

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

bute2cl2z

894

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

895

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

896

C₄H₉F

1-fluorobutane

butaf1

897

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

898

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

899

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

900

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

901

XeF₄

Xenon tetrafluoride

xef4

902

C₆H₄

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

c6h4e

903

C₆H₄

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

c6h4z

904

C₆H₄

Benzyne

benzyne

905

C₆H₅

phenyl

906

C₆H₆

2,4-Hexadiyne

hexadiyne

907

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

908

C₆H₆

Benzene

benzene

909

C₆H₆⁺

Benzene cation

c6h6+

910

C₆H₈

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

c821078

911

C₆H₈

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

hexatri135

912

C₆H₈

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

hetr234c

913

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

914

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

915

C₆H₈

3-Methylenecyclopentene

c930267

916

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

917

C₆H₈

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

c30830207

918

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

919

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

920

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

921

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

922

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

923

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

924

C₆H₁₀

1-Hexyne

hexyne1

925

C₆H₁₀

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

hexdi24ee

926

C₆H₁₀

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

hexdi24ez

927

C₆H₁₀

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

hexdi24zz

928

C₆H₁₀

2-Hexyne

c764352

929

C₆H₁₀

cyclohexene

930

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

931

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

932

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

933

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

934

C₆H₁₂

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

dmcb12t

935

C₆H₁₂

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

dmcb13t

936

C₆H₁₂

(E)-2-Hexene

e2hexene

937

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

938

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

939

C₆H₁₂

(Z)-hex-2-ene

z2hexene

940

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

941

C₆H₁₂

3-methylenepentane

c760214

942

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

943

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

944

C₆H₁₂

Cyclohexane

cyclohexane

945

C₆H₁₂

Cyclopentane, methyl-

c96377

946

C₆H₁₂

Ethylcyclobutane

c4806615

947

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

948

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

949

C₆H₁₄

Hexane

hexane

950

C₆H₁₄

Pentane, 2-methyl-

penta2

951

C₆H₁₄

Pentane, 3-methyl-

penta3

952

C₄N₂

2-Butynedinitrile

c4n2

953

C₂H₂N₄

sym-tetrazine

ttz

954

C₃H₃N₃

1,3,5-Triazine

triazine135

955

CH₃N₅

5-Aminotetrazole

c4418615

956

C₄H₄N₂

1,3-Diazine

diazine13

957

C₄H₄N₂

Pyrazine

pyrazine

958

C₄H₄N₂

Pyridazine

pyridazine

959

C₄H₄N₂

Succinonitrile

c110612

960

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

961

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

962

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

963

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

964

C₅H₅N

E-2,4-pentadienenitrile

bdcn

965

C₅H₅N

Pyridine

pyridine

966

B₃N₃H₆

borazine

967

C₆H₆

Fulvene

fulvene

968

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

969

C₅H₇N

(E)-2-Pentenenitrile

c26294984

970

C₅H₇N

(E)-3-Pentenenitrile

c16529661

971

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

972

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

973

C₅H₇N

Cyclobutanecarbonitrile

c4426113

974

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

975

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

976

C₅H₉N

Pentanenitrile

c110598

977

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

978

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

979

C₅H₁₁N

Cyclopentanamine

cypentam

980

C₅H₁₁N

Piperidine

piper

981

C₄H₁₂N₂

1,2-Butanediamine

c4426486

982

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

983

Li₂CO₃

Lithium Carbonate

li2co3

984

C₂O₄^--

oxalate anion

c2o4

985

N₂O₄

Dinitrogen tetroxide

n2o4

986

C₂H₃NO₃

Oxamic acid

oxamic

987

C₄H₄O₂

2(5H)-Furanone

furanone

988

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

989

C₂H₄N₂O₂

Oxalamide

oxalamide

990

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

991

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

992

C₂H₄O₄

Formic acid dimer

fadimer

993

C₄H₅NO

3-Methylisoxazole

isox3m

994

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

995

C₄H₅NS

4-Methylthiazole

c693958

996

C₅H₆O

2-methylfuran

furan2m

997

C₅H₆O

3-Methylfuran

furan3m

998

C₅H₆S

Thiophene, 2-methyl-

c554143

999

C₅H₆S

Thiophene, 3-methyl-

c616444

1000

C₄H₆O₂

2,3-Butanedione

c431038

1001

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1002

C₄H₆O₂

Crotonic Acid

crot

1003

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1004

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1005

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1006

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1007

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1008

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1009

C₄H₆OS

Vinyl sulfoxide

c1115157

1010

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1011

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1012

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1013

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1014

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1015

C₄H₇NO

2-Pyrrolidinone

c616455

1016

C₄H₇NO

Methacrylamide

c79390

1017

C₄H₇NO

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

c1120645

1018

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1019

C₃H₇ONO

Propyl nitrite

prono

1020

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1021

CH₃CH(NH₂)COOH

Alanine

alanine

1022

CH₃NHCH₂COOH

Sarcosine

sarcosine

1023

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1024

NH₂COOC₂H₅

Urethane

urethane

1025

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1026

C₅H₈O

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

c1487156

1027

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1028

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1029

C₄H₈O₂

1,3-Dioxane

dioxan13

1030

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1031

C₄H₈O₂

1,4-Dioxane

dioxan14

1032

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1033

C₄H₈OS

s-Ethyl thioacetate

c625605

1034

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1035

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1036

C₄H₉NO

Butanamide

c541355

1037

C₄H₉NO

Propanamide, 2-methyl-

c563837

1038

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1039

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1040

C₅H₁₀O

2-Pentanone

mpk

1041

C₅H₁₀O

Cyclopentanol

c96413

1042

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1043

C₅H₁₀O

Pentanal

pal

1044

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1045

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1046

C₅H₁₀S

Cyclopentanethiol

c1679078

1047

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1048

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1049

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1050

C₄H₁₀O₂

1,3-Butanediol

budiol13

1051

C₄H₁₀O₂

1,4-Butanediol

budiol14

1052

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1053

C₄H₁₀OS

Diethyl sulfoxide

c70291

1054

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1055

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1056

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1057

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1058

C₅H₁₂O

1-Pentanol

pentanol1

1059

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1060

C₅H₁₂O

2-Pentanol

peol2

1061

C₅H₁₂O

3-Pentanol

pentan3ol

1062

C₅H₁₂O

Butane, 1-methoxy-

meobu

1063

C₅H₁₂O

Propane, 1-ethoxy-

proet

1064

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1065

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1066

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1067

C₅H₁₂S

1-Pentanethiol

c110667

1068

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1069

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1070

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1071

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1072

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1073

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1074

C₅H₁₂S

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

c6163640

1075

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1076

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1077

B₂F₄

Diboron tetrafluoride

b2f4

1078

B₂Cl₄

Diboron tetrachloride

b2cl4

1079

C₂F₄

Tetrafluoroethylene

c2f4

1080

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1081

C₂FCl₃

fluorotrichloroethene

c2fcl3

1082

C₂Cl₄

Tetrachloroethylene

c2cl4

1083

PF₅

Phosphorus pentafluoride

pf5

1084

AsF₅

Arsenic pentafluoride

asf5

1085

PCl₅

Phosphorus pentachloride

pcl5

1086

SbCl₅

Antimony pentachloride

sbcl5

1087

BrF₅

bromine pentafluoride

brf5

1088

ClF₅

chlorinepentafluoride

clf5

1089

IF₅

pentafluoroiodine

if5

1090

CF₃CHO

trifluoroacetaldehyde

cf3cho

1091

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1092

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1093

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1094

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1095

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1096

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1097

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1098

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1099

C₄H₈Cl₂

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

c2211678

1100

C₄H₈Cl₂

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

c4028562

1101

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1102

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1103

C₆H₅CH₂

benzyl radical

benzyl

1104

C₆H₅CH₃

toluene

1105

C₇H₈

cycloheptatriene

cht

1106

C₇H₈

Norbornadiene

norbor

1107

C₇H₈

Quadricyclane

qucy

1108

C₇H₁₂

Norbornane

nor

1109

C₇H₁₆

2-methylhexane

2mhex

1110

C₇H₁₆

3-methylhexane

hex3m

1111

C₇H₁₆

heptane

1112

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1113

C₆H₇N

2-Methylpyridine

1114

C₆H₅NH₂

aniline

1115

C₆H₁₃N

2-Methylpiperidine

pip2m

1116

C₆H₁₃N

cyclohexanamine

cham

1117

N₂O₅

Dinitrogen pentoxide

n2o5

1118

C₄H₂O₃

Maleic Anhydride

malan

1119

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1120

C₅H₄O₂

furfural

1121

C₆H₅O

phenoxy radical

phenoxy

1122

C₅H₅NO

2(1H)-Pyridinone

c72762006

1123

C₅H₅NO

2(3H)-Pyridinone

c9000048

1124

C₅H₅NO

2(5H)-Pyridinone

c9000037

1125

C₅H₅NO

2-Pyridinol

c109104

1126

C₅H₅NO

3(2H)-Pyridinone

c9000004

1127

C₅H₅NO

3(4H)-Pyridinone

c9000026

1128

C₅H₅NO

3(6H)-Pyridinone

c9000015

1129

C₅H₅NO

3-Pyridinol

c109002

1130

C₅H₅NO

4(1H)-Pryidinone

c9000060

1131

C₅H₅NO

4(3H)-Pryidinone

c9000059

1132

C₅H₅NO

4-Pyridinol

c626642

1133

C₆H₅OH

phenol

1134

C₆H₆O

2,4-Cyclohexadienone

c24599573

1135

C₆H₅SH

Benzenethiol

phsh

1136

HO₂CCHNH₂CH₂OH

Serine

serine

1137

C₅H₈O₂

Acetylacetone

acac

1138

C₄H₈O₂S

Sulfolane

sulfolane

1139

CH(C₂H₃)₃

trivinyl methane

tvm

1140

C₆H₁₀O

cyclohexanone

chexo

1141

C₆H₁₂O

hexanal

c6h12o

1142

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1143

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1144

CF₃CHCl₂

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

cf3chcl2

1145

CHCl₂CClF₂

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

chcl2cclf2

1146

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1147

C₆H₅F

Fluorobenzene

bzf

1148

C₆H₅Cl

chlorobenzene

bzcl

1149

C₆H₅Br

bromobenzene

bzbr

1150

C₆H₅CCH

phenylacetylene

phac

1151

C₈H₆

benzocyclobutadiene

bcbd

1152

C₈H₆

Pentalene

pentalene

1153

C₆H₅CHCH₂

Styrene

styrene

1154

C₈H₈

cubane

1155

C₈H₈

cyclooctatetraene

cot

1156

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1157

CH₃C₆H₄CH₃

meta-xylene

mxylene

1158

CH₃C₆H₄CH₃

paraxylene

pxylene

1159

C₈H₁₆

cyclooctane

cyclooct

1160

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1161

C₈H₁₈

Octane

c8h18

1162

C₆H₅CN

phenyl cyanide

phcn

1163

C₆H₁₂N₂

Triethylenediamine

ted

1164

C₄O₄^--

squarate dianion

c4o4--

1165

S₈

Octasulfur

1166

C₆H₄O₂

parabenzoquinone

pbq

1167

C₄H₄N₂O₂

Uracil

uracil

1168

C₆H₅CHO

benzaldehyde

benzal

1169

C₆H₅OCH₃

Anisole

anisole

1170

C₅H₉NO₂

Proline

proline

1171

C₆H₁₂O₂

Methyl pivalate

c598981

1172

C₆H₁₂O₂

Hexanoic acid

hexa

1173

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1174

CF₂ClCF₂Cl

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

cf2clcf2cl

1175

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1176

CF₂ClCFCl₂

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

cf2clcfcl2

1177

CF₃CCl₃

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

cf3ccl3

1178

C₂F₆

hexafluoroethane

c2f6

1179

IF₇

Iodine heptafluoride

if7

1180

C₆H₄F₂

metadifluorobenzene

mdfb

1181

C₆H₄F₂

orthodifluorobenzene

odfb

1182

C₆H₄F₂

1,4-difluorobenzene

pdfb

1183

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1184

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1185

C₉H₈

Indene

indene

1186

C₉H₁₂

n-propyl benzene

prbz

1187

C₅H₄N₄

purine

1188

C₈H₇N

Indole

indole

1189

C₆H₅NO₂

Nitrobenzene

c6h5no2

1190

C₆H₅COOH

benzoic acid

benzo

1191

CH₃COC₆H₅

acetophenone

acph

1192

C₃Cl₃N₃

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

c3cl3n3

1193

C₈H₁₈O

1-Octanol

octanol

1194

C₁₀H₁₆

adamantane

1195

C₆N₄

Tetracyanoethylene

tcne

1196

C₁₀H₂₂

Decane

decane

1197

C₄F₆

perfluorobutadiene

c4f6

1198

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1199

C₃F₈

perfluoropropane

c3f8

1200

Fe(CO)₅

Iron pentacarbonyl

ipc

1201

Fe(C₅H₅)₂

ferrocene

fecp2

1202

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1203

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1204

C₁₂H₈

Acenaphthylene

acenaph

1205

C₁₂H₁₀

biphenyl

1206

C₁₂H₁₀

Heptalene

heptalene

1207

C₆H₁₂O₆

Inositol

inositol

1208

C₆F₆

hexafluorobenzene

c6f6

1209

S₂F₁₀

disulphur decafluoride

s2f10

1210

C₁₃H₁₀

Fluorene

fluorene

1211

C₁₄H₁₀

Anthracene

anth

1212

C₁₄H₁₀

Phenanthrene

phenanthrene

1213

C₁₂H₁₀N₂

azobenzene

1214

C₁₆H₁₀

Pyrene

pyrene

1215

C₁₈H₁₂

Tetracene

tetracene

1216

C₁₉H₁₆

Triphenylmethane

tpm

1217

C₂₄H₁₂

Coronene

coronene

1218

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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