CCCBDB List of Species with completed calculations

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List of which calculations are completed at PBE1PBE /aug-cc-pVDZ

Jump to calculations not yet done

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	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	TiH	Titanium monohydride	⁴Φ	C_∞v
27	ZnH⁺	Zinc, protonated
28	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
29	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
30	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
31	BeH₂⁺	Beryllium dihydride cation
32	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
33	B	Boron atom	²P	K_h
34	B	Boron atom	⁴P	K_h
35	B⁺	Boron atom cation	¹S	K_h
36	Al	Aluminum atom	²P	K_h
37	Al^-	Aluminum atom anion	³P	K_h
38	Al⁺	Aluminum atom cation	¹S	K_h
39	Sc	Scandium atom	²D	K_h
40	Sc⁺	Scandium cation	³D	K_h
41	Ga	Gallium atom	²P
42	Ga^-	Gallium atom anion	³P	O_h
43	Ga⁺	Gallium atom cation	¹S
44	BH	Boron monohydride	¹Σ	C_∞v
45	BH	Boron monohydride	³Π	C_∞v
46	BH^-	boron monohydride anion	⁴Σ	C_∞v
47	ScH	Scandium monohydride	¹Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH	Gallium monohydride	¹Σ	C_∞v
50	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
51	BH₂^-	boron dihydride anion	³B₁	C_2v
52	BH₂^-	boron dihydride anion	¹A₁	C_2v
53	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
54	BH₃	boron trihydride	¹A₁^'	D_3h
55	BH₃⁺	boron trihydride cation	²B₂	C_2v
56	BH₃⁺	boron trihydride cation		C_2v
57	AlH₃	aluminum trihydride	¹A₁^'	D_3h
58	AlH₃^-	aluminum trihydride anion		C_3v
59	ScH₃	Scandium trihydride	¹A₁^'	D_3h
60	ScH₃	Scandium trihydride	¹A₁	C_3v
61	GaH₃	Gallium trihydride	¹A₁^'	D_3h
62	BH₄	borohydride	²B₂	C_2v
63	BH₄^-	borohydride anion	¹A₁	T_d
64	C	Carbon atom	³P₀	K_h
65	C	Carbon atom	³P₁	K_h
66	C^-	Carbon atom anion	²D	K_h
67	C⁺	Carbon atom cation	²P	K_h
68	Si	Silicon atom	³P	K_h
69	Si	Silicon atom	¹S	K_h
70	Si^-	Silicon atom anion	⁴S	K_h
71	Si⁺	Silicon atom cation	²P	K_h
72	Ge	Germanium atom	³P	K_h
73	Ge^-	Germanium anion	⁴S	K_h
74	Ge⁺	Germanium cation	²P	K_h
75	CH	Methylidyne	²Π_1/2	C_∞v
76	SiH	Silylidyne	²Π	C_∞v
77	SiH^-	silicon monohydride anion	³Σ	C_∞v
78	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
79	GeH	germylidene	²Π	C_∞v
80	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
81	CH₂	Methylene	³B₁	C_2v
82	CH₂	Methylene	³Σ_G	D_∞h
83	CH₂	Methylene	¹A₁	C_2v
84	CH₂^-	methylene anion	²B₁	C_2v
85	CH₂⁺	methylene cation	²A₁	C_2v
86	CH₂⁺	methylene cation	²Π	D_∞h
87	SiH₂	silicon dihydride	¹A₁	C_2v
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 radical	²A₁	C_3v
97	GeH₃⁺	germyl cation	¹A₁^'	D_3h
98	CD₄	methane-d4	¹A₁	T_d
99	CH₂D₂	methane-d2	¹A₁	C_2v
100	CH₃D	methane-d	¹A₁	C_3v
101	CH₄	Methane	¹A₁	T_d
102	CH₄^-	Methane anion	²A₁	T_d
103	CH₄^-	Methane anion	²A₁	C_3v
104	CHD₃	methane-d3	¹A₁	C_3v
105	SiH₂D₂	silane-d2
106	SiH₄	Silane	¹A₁	T_d
107	GeH₄	Germane	¹A₁	T_d
108	SiH₅⁺	Silane, protonated
109	N	Nitrogen atom	⁴S	K_h
110	N	Nitrogen atom	²D	K_h
111	N⁺	Nitrogen atom cation	³P	K_h
112	P	Phosphorus atom	⁴S	K_h
113	V	Vanadium atom	⁴F	K_h
114	V⁺	Vanadium atom cation	⁵D	K_h
115	As	Arsenic atomic	⁴S	K_h
116	As^-	Arsenic anion	³P	K_h
117	As⁺	Arsenic cation	³P	K_h
118	PH	phosphorus monohydride	³Σ^-	C_∞v
119	AsH	Arsenic monohydride	³Σ	C_∞v
120	AsH	Arsenic monohydride	¹Σ	C_∞v
121	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
122	NH₂	Amino radical	²B₁	C_2v
123	NH₂⁺	Amino cation	³B₁	C_2v
124	NH₂⁺	Amino cation	¹A₁	C_2v
125	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
126	NH₃	Ammonia	¹A₁	C_3v
127	NH₃^-	Ammonia anion	²A₁	C_3v
128	NH₃⁺	ammonia cation	²A₂^"	D_3h
129	PH₃	Phosphine	¹A₁	C_3v
130	PH₃⁺	Phosphine cation	²A₁	C_3v
131	AsH₃	Arsine	¹A₁	C_3v
132	AsH₃⁺	Arsine cation	²A₁	C_3v
133	AsH₄⁺	Arsonium
134	NH₄	Ammonium radical
135	NH₄⁺	ammonium cation	¹A₁	T_d
136	PH₄	Phosphoranyl radical
137	PH₄⁺	phosphonium cation
138	O	Oxygen atom	³S	K_h
139	O⁺	Oxygen atom cation	⁴S	K_h
140	S	Sulfur atom	³P	K_h
141	S	Sulfur atom
142	S^-	Sulfur atom anion	²P	K_h
143	S⁺	Sulfur atom cation	⁴S	K_h
144	Se	Selenium atom	³P	K_h
145	Se^-	Selenium atom anion	²P	K_h
146	Se⁺	Selenium atom cation	⁴S	K_h
147	OH	Hydroxyl radical	²Π	C_∞v
148	OH^-	hydroxide anion	¹Σ	C_∞v
149	OH⁺	hydoxyl cation	³Σ	C_∞v
150	HS	Mercapto radical	²Π	C_∞v
151	HS^-	mercapto anion	¹Σ	C_∞v
152	HS⁺	sulfur monohydride cation	³Σ	C_∞v
153	CrH	Chromium hydride	⁶Σ	C_∞v
154	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
155	HSe	Selenium monohydride	²Π	C_∞v
156	HSe^-	selenium monohydride anion	¹Σ	C_∞v
157	HSe⁺	selenium monohydride cation	³Σ	C_∞v
158	H₂O	Water	¹A₁	C_2v
159	H₂O^-	water anion	²A₁	C_2v
160	H₂O^-	water anion	²A^'	C_s
161	H₂O⁺	water cation	²B₁	C_2v
162	HDO	Water-d1	¹A₁	C_2v
163	H₂S	Hydrogen sulfide	¹A₁	C_2v
164	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
165	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
166	H₂Se	Hydrogen selenide	¹A₁	C_2v
167	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
168	H₃O⁺	hydronium cation	¹A₁	C_3v
169	H₃S⁺	Sulfonium cation	¹A₁	C_3v
170	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
171	F	Fluorine atom	²P	K_h
172	F^-	Fluorine atom anion	¹S	K_h
173	F⁺	Fluorine atom cation	³S	K_h
174	F⁺	Fluorine atom cation	¹D	K_h
175	Cl	Chlorine atom	²P	K_h
176	Cl^-	Chlorine atom anion	¹S	K_h
177	Cl⁺	Chlorine atom cation	³P	K_h
178	Cl⁺	Chlorine atom cation	¹D	K_h
179	Br	Bromine atom	²P	K_h
180	Br^-	Bromine atom anion	¹S	K_h
181	Br⁺	Bromine atom cation	³P	K_h
182	HF	Hydrogen fluoride	¹Σ	C_∞v
183	HF^-	hydrogen fluoride anion	²Σ	C_∞v
184	HF⁺	hydrogen fluoride cation	²Π	C_∞v
185	HCl	Hydrogen chloride	¹Σ	C_∞v
186	HCl^-	hydrogen chloride anion	²Σ	C_∞v
187	HCl⁺	hydrogen chloride cation	²Π	C_∞v
188	HBr	hydrogen bromide	¹Σ	C_∞v
189	HBr^-	hydrogen bromide anion	²Σ	C_∞v
190	HBr⁺	hydrogen bromide cation	²Π	C_∞v
191	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
192	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
193	Ne	Neon atom	¹S	K_h
194	Ne	Neon atom
195	Ne⁺	Neon atom cation	²P	K_h
196	Ar	Argon atom	¹S	K_h
197	Kr	Krypton atom	¹S	K_h
198	Kr⁺	Krypton cation	²P	K_h
199	HeLi⁺	Helium Lithium cation
200	NeH	neon hydrogen	²Σ	C_∞v
201	ArH⁺	Argon hydride cation	¹Σ	C_∞v
202	KrH⁺	Protonated Krypton	¹Σ	C_∞v
203	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
204	Li₂	Lithium diatomic	¹Σ_g	D_∞v
205	NaLi	lithium sodium	¹Σ	C_∞v
206	Na₂	Sodium diatomic	¹Σ_g	D_∞h
207	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
208	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
209	LiBe	Lithium Beryllium	²Σ	C_∞v
210	LiMg	Lithium magnesium	²Σ	C_∞v
211	NaBe	Sodium Beryllium	²Σ	C_∞v
212	NaMg	Sodium Magnesium	²Σ	C_∞v
213	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
214	Be₂	Beryllium diatomic	³Π_g	D_∞h
215	BeMg	Beryllium Magnesium	¹Σ	C_∞v
216	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
217	LiB	Lithium boride	³Π	C_∞v
218	LiAl	Lithium Aluminum
219	NaAl	Sodium aluminum	¹Σ	C_∞v
220	BeB	Beryllium monoboride	²Π	C_∞v
221	B₂	Boron diatomic	³Σ_g	D_∞h
222	B₂	Boron diatomic	¹Σ_g	D_∞h
223	B₂	Boron diatomic	⁵Σ_u	D_∞h
224	B₂⁺	Boron diatomic cation	²Π	D_∞h
225	BAl	Boron Aluminum	³Σ	C_∞v
226	BGa	Boron Gallium	³Σ	C_∞v
227	AlGa	Aluminum Gallium	³Σ	C_∞v
228	AlGa	Aluminum Gallium	¹Σ	C_∞v
229	Ga₂	Gallium diatomic	³P_iu
230	HBBH	Diborane(2)	³Σ_G	D_∞h
231	LiBH₄	Lithium borohydride	¹A₁	C_3v
232	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
233	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
234	B₂H₆	Diborane	¹A_g	D_2h
235	B₂H₆⁺	Diborane cation
236	Al₂H₆	dialane	¹A_G	D_2h
237	Ga₂H₆	digallane	¹A_G	D_2h
238	LiC	Lithium Carbide	⁴Σ	C_∞v
239	BeC	Beryllium Carbide	³Σ^-	C_∞v
240	BeC	Beryllium Carbide
241	BC	boron monocarbide	⁴Σ^-	C_∞v
242	AlC	Aluminum carbide	⁴Σ	C_∞v
243	BSi	Boron silicide	⁴Σ	C_∞v
244	BSi	Boron silicide	²Σ	C_∞v
245	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
246	C₂	Carbon diatomic	³Σ_g^-
247	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
248	SiC	silicon monocarbide	³Σ	C_∞v
249	SiC	silicon monocarbide	¹Σ	C_∞v
250	GeC	Germanium monocarbide	¹Σ	C_∞v
251	GeC	Germanium monocarbide
252	SiGe	Silicon Germanium
253	C₂H	Ethynyl radical	²Σ	C_∞v
254	C₂H^-	Ethynyl anion	¹Σ	C_∞v
255	C₂H₂	Acetylene	¹Σ_g	D_∞h
256	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
257	C₂H₂⁺	acetylene cation
258	CCH₂	vinylidene	³B₂	C_2v
259	H₂CC^-	vinylidene anion
260	HCCH^-	acetylene anion
261	HCCH^-	acetylene anion
262	Si₂H₂	disilyne
263	Si₂H₂	disilyne
264	Si₂H₂	disilyne
265	Si₂H₂	disilyne
266	CH₃Li	methyl lithium	¹A₁	C_3v
267	CH₂BH	methyleneborane	¹A₁	C_2v
268	C₂H₃	vinyl	²A^'	C_s
269	C₂H₃^-	vinyl anion	¹A^'	C_s
270	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
271	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
272	C₂H₄	Ethylene	¹A_g	D_2h
273	C₂H₄^-	Ethylene anion	²A_g	C_2h
274	C₂H₄⁺	Ethylene cation	²B₃	D₂
275	Si₂H₄	Disilene
276	Si₂H₄	Disilene
277	Si₂H₄	Disilene
278	CH₃BH₂	methylborane	¹A^'	C_s
279	C₂H₅	Ethyl radical	²A^'	C_s
280	C₂H₅^-	Ethyl anion	¹A^'	C_s
281	C₂H₆	Ethane	¹A_1g	D_3d
282	C₂H₆	Ethane	¹A₁^'	D_3h
283	C₂H₆⁺	ethane cation	²B_g	C_2h
284	C₂H₆⁺	ethane cation	²A_g	C_i
285	Si₂H₆	disilane	¹E_u	D_3d
286	C₂H₇⁺	Ethane, protonated	¹A	C₂
287	LiN	Lithium Nitride	³Σ	C_∞v
288	LiP	Lithium monophosphide
289	LiP	Lithium monophosphide
290	BeN	Beryllium mononitride	⁴Σ	C_∞v
291	BeN	Beryllium mononitride	²Π	C_∞v
292	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
293	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
294	MgN	Magnesium Nitride
295	MgN	Magnesium Nitride
296	BP	Boron monophosphide	³Π	C_∞v
297	BP	Boron monophosphide	¹Σ	C_∞v
298	AlP	Aluminum monophosphide	³Σ	C_∞v
299	AlP	Aluminum monophosphide	³Π	C_∞v
300	AlP	Aluminum monophosphide	¹Σ	C_∞v
301	GaN	Gallium mononitride	³Π	C_∞v
302	GaN	Gallium mononitride	¹Σ	C_∞v
303	GaP	Gallium monophosphide	³Σ	C_∞v
304	GaP	Gallium monophosphide	¹Σ	C_∞v
305	GaAs	Gallium arsenide	³Π
306	GaAs	Gallium arsenide	¹Σ
307	BN	boron nitride	³Π	C_∞v
308	BN	boron nitride	¹Σ	C_∞v
309	CN	Cyano radical	²Σ	C_∞v
310	CN^-	cyanide anion	¹Σ	C_∞v
311	SiP	Silicon monophosphide	²Π	C_∞v
312	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
313	N₂	Nitrogen diatomic
314	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
315	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
316	PN	Phosphorus mononitride	¹Σ	C_∞v
317	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
318	AsN	Arsenic mononitride	¹Σ	C_∞v
319	AsP	Arsenic monophosphide	¹Σ	C_∞v
320	HCN	Hydrogen cyanide	¹Σ	C_∞v
321	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
322	HNC⁺	hydrogen isocyanide cation
323	HCP⁺	Phosphaethyne cation
324	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
325	LiNH₂	lithium amide
326	HBNH	Boranimine	¹Σ	C_∞v
327	CNH₂	Aminomethylidyne radical	²B₂	C_2v
328	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
329	HCNH	methyleneazane	²A^'	CS cis
330	HCNH	methyleneazane	²A^'	CS trans
331	H₂NN	Isodiazene
332	N₂H₂	(E)-diazene	¹A_g	C_2h
333	N₂H₂	(Z)-Diazene	¹A₁	C_2v
334	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
335	CH₂NH	Methanimine	¹A^'	C_s
336	CH₂NH⁺	Methanimine cation
337	CHNH₂	aminomethylene
338	CHNH₂⁺	Aminocarbene cation
339	CH₂PH	Phosphaethene	¹A^'	C_s
340	BH₂NH₂	Boranamine
341	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
342	N₂H₄	Hydrazine	¹A	C₂
343	N₂H₄⁺	hydrazine cation	²A_G	C_2h
344	CH₃NH₂	methyl amine	¹A^'	C_s
345	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
346	SiH₃NH₂	Silane, amino
347	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
348	BH₃PH₃	borane phosphine
349	BH₃NH₃	borane ammonia	¹A₁	C_3v
350	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
351	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
352	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
353	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
354	N₂H₇⁺	ammonia ammonium dimer
355	LiO	lithium oxide	²Σ	C_∞v
356	LiS	Lithium monosulfide	²Π	C_∞v
357	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
358	NaO	sodium monoxide	²Σ	C_∞v
359	NaS	Sodium sulfide	²Π	C_∞v
360	LiSe	Lithium monoselenide
361	BeO	beryllium oxide	¹Σ	C_∞v
362	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
363	BO	boron monoxide	²Σ	C_∞v
364	ScO	Scandium monoxide	²Σ	C_∞v
365	GaO	Gallium monoxide	²Σ	C_∞v
366	GaS	Gallium monosulfide
367	CO	Carbon monoxide	¹Σ	C_∞v
368	CO^-	carbon monoxide anion	²Π	C_∞v
369	CO⁺	carbon monoxide cation	²Σ	C_∞v
370	SiO	Silicon monoxide	¹Σ	C_∞v
371	SiS	silicon monosulfide	¹Σ	C_∞v
372	TiO	Titanium monoxide	³Δ	C_∞v
373	CSe	Carbon monoselenide	¹Σ	C_∞v
374	GeO	Germanium monoxide	¹Σ	C_∞v
375	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
376	GeS	Germanium monosulfide	¹Σ	C_∞v
377	SiSe	Silicon Monoselenide
378	SiSe⁺	Silicon Monoselenide cation
379	GeSe	Germanium monoselenide
380	NO	Nitric oxide	²Π	C_∞v
381	NO^-	nitric oxide anion	³Σ	C_∞v
382	NO⁺	nitric oxide cation	¹Σ	C_∞v
383	NS	Mononitrogen monosulfide	²Π	C_∞v
384	NS^-	nitrogen sulfide anion	³Σ	C_∞v
385	PO	Phosphorus monoxide	²Π	C_∞v
386	PS	phosphorus sulfide	²Σ	C_∞v
387	VO	Vanadium monoxide	⁴Σ^-
388	NSe	Nitrogen monoselenide	²Π	C_∞v
389	AsS	Arsenic monosulfide	²Π	C_∞v
390	PSe	Phosphorus monoselenide	²Π	C_∞v
391	AsSe	Arsenic monoselenide	²Π	C_∞v
392	O₂	Oxygen diatomic	³Σ_g	D_∞h
393	O₂	Oxygen diatomic	¹Δ_g	D_∞h
394	O₂^-	oxygen diatomic anion	²Π	D_∞h
395	O₂^--	dioxygen dianion
396	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
397	SO	Sulfur monoxide	³Σ	C_∞v
398	SO	Sulfur monoxide	¹Σ	C_∞v
399	SO⁺	sulfur monoxide cation	²Π	C_∞v
400	S₂	Sulfur diatomic	³Σ_g	D_∞h
401	SeO	Selenium monoxide	³Σ	C_∞v
402	Se₂	Selenium diatomic	³Σ_g	D_∞h
403	LiOH	lithium hydroxide	¹Σ	C_∞v
404	BeOH	beryllium monohydroxide	²A^'	C_s
405	BeOH	beryllium monohydroxide	²Σ	C_∞v
406	HBO	Boron hydride oxide	¹Σ	C_∞v
407	HBS	hydrogen boron sulfide	¹Σ	C_∞v
408	COH	Hydroxymethylidyne
409	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
410	HCO	Formyl radical	²A^'	C_s
411	HCO^-	formyl anion	¹A^'	C_s
412	HCO⁺	Formyl cation	¹Σ	C_∞v
413	HNO	Nitrosyl hydride	¹A^'	C_s
414	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
415	NOH	Hydroxyimidogen	³A^"	C_s
416	NOH⁺	O-protonated nitric oxide	²A^'	C_s
417	HO₂	Hydroperoxy radical	²A^"	C_s
418	HO₂⁺	Hydroperoxy cation	³A^"	C_s
419	HSO⁺	Sulfur Monoxide, S-protonated
420	SOH	Sulfur Hydroxide
421	SOH⁺	Sulfur Monoxide, protonated
422	HS₂	Thiosulfeno radical	²A^"	C_s
423	H₂CO	Formaldehyde	¹A₁	C_2v
424	H₂CO^-	formaldehyde anion	²A^'	C_s
425	H₂CO^-	formaldehyde anion
426	H₂CO⁺	formaldehyde cation	²B₂	C_2v
427	HOCH	hydroxycarbene	¹A^'	CS trans
428	HOCH	hydroxycarbene	¹A^'	CS cis
429	H₂CS	Thioformaldehyde	¹A₁	C_2v
430	H₂CS^-	thioformaldehyde anion
431	H₂CS^-	thioformaldehyde anion
432	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
433	H₂CSe	Selenoformaldehyde
434	H₂NO	nitroxide	²B₁	C_2v
435	H₂NO	nitroxide	²A^'	C_s
436	H₂O₂	Hydrogen peroxide	¹A	C₂
437	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
438	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
439	H₂OO	water oxide
440	HOSH	hydrogen thioperoxide
441	H₂S₂	Disulfane	¹A	C₂
442	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
443	H₂Se₂	hydrogen diselenide
444	CH₂OH	Hydroxymethyl radical	²A	C₁
445	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
446	CH₃O^-	methoxy anion	¹A₁	C_3v
447	CH₃O⁺	Methoxy cation	³A₁	C_3v
448	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
449	NH₂OH	hydroxylamine	¹A^'	C_s
450	NH₂OH⁺	Hydroxylamine cation
451	NH₃O	Ammonia Oxide	¹A₁	C_3v
452	H₂POH	Phosphinous acid	¹A₁^'	CS trans
453	H₂POH	Phosphinous acid	¹A₁^'	CS cis
454	H₃PO	Phosphine oxide	¹A₁	C_3v
455	NH₂SH	Thiohydroxylamine
456	NH₂SH	Thiohydroxylamine
457	NH₃S	sulfidoazane
458	CH₃OH	Methyl alcohol	¹A^'	C_s
459	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
460	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
461	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
462	CH₃OH⁺	Methyl alcohol cation	²A	C₁
463	CH₃SH	Methanethiol	¹A^'	C_s
464	CH₃SH⁺	Methanethiol cation	²A^"	C_s
465	SiH₃OH	silanol
466	NH₂OH₂⁺	protonated hydroxylamine
467	NH₃OH⁺	N-protonated hydroxylamine
468	H₂OH₂O	water dimer	¹A^'	C_s
469	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
470	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
471	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
472	LiF	lithium fluoride	¹Σ	C_∞v
473	LiCl	lithium chloride	¹Σ	C_∞v
474	NaF	sodium fluoride	¹Σ	C_∞v
475	NaF⁺	sodium fluoride cation	²Σ	C_∞v
476	NaCl	Sodium Chloride	¹Σ	C_∞v
477	LiBr	Lithium Bromide	¹Σ	C_∞v
478	LiF⁺	lithium fluoride cation	²Π	C_∞v
479	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
480	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
481	TiCl	Titanium Monochloride	⁴Σ	C_∞v
482	ZnF	Zinc monofluoride	²Σ	C_∞v
483	BF	Boron monofluoride	¹Σ	C_∞v
484	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
485	AlCl	Aluminum monochloride	¹Σ	C_∞v
486	ScF	Scandium monofluoride	¹Σ	C_∞v
487	BBr	Boron monobromide	¹Σ	C_∞v
488	GaF	Gallium monofluoride	¹Σ	C_∞v
489	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
490	AlBr	Aluminum monobromide
491	GaCl	Gallium monochloride	¹Σ_G	C_∞v
492	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
493	GaBr	Gallium monobromide
494	CF	Fluoromethylidyne	²Π	C_∞v
495	SiF	silicon monofluoride	²Π	C_∞v
496	SiF^-	silicon monofluoride anion	³Σ	C_∞v
497	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
498	SiCl	Clorosilylidyne	²Π	C_∞v
499	CBr	Carbon monobromide	²Π	C_∞v
500	GeF	Germanium monofluoride	²Π	C_∞v

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

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

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

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

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 radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

100

CH₃D

methane-d

¹A₁

C_3v

101

CH₄

Methane

¹A₁

T_d

102

CH₄^-

Methane anion

²A₁

T_d

103

CH₄^-

Methane anion

²A₁

C_3v

104

CHD₃

methane-d3

¹A₁

C_3v

105

SiH₂D₂

silane-d2

106

SiH₄

Silane

¹A₁

T_d

107

GeH₄

Germane

¹A₁

T_d

108

SiH₅⁺

Silane, protonated

109

Nitrogen atom

⁴S

K_h

110

Nitrogen atom

²D

K_h

111

N⁺

Nitrogen atom cation

³P

K_h

112

Phosphorus atom

⁴S

K_h

113

Vanadium atom

⁴F

K_h

114

V⁺

Vanadium atom cation

⁵D

K_h

115

Arsenic atomic

⁴S

K_h

116

As^-

Arsenic anion

³P

K_h

117

As⁺

Arsenic cation

³P

K_h

118

phosphorus monohydride

³Σ^-

C_∞v

119

AsH

Arsenic monohydride

³Σ

C_∞v

120

AsH

Arsenic monohydride

¹Σ

C_∞v

121

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

122

NH₂

Amino radical

²B₁

C_2v

123

NH₂⁺

Amino cation

³B₁

C_2v

124

NH₂⁺

Amino cation

¹A₁

C_2v

125

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

126

NH₃

Ammonia

¹A₁

C_3v

127

NH₃^-

Ammonia anion

²A₁

C_3v

128

NH₃⁺

ammonia cation

²A₂^"

D_3h

129

PH₃

Phosphine

¹A₁

C_3v

130

PH₃⁺

Phosphine cation

²A₁

C_3v

131

AsH₃

Arsine

¹A₁

C_3v

132

AsH₃⁺

Arsine cation

²A₁

C_3v

133

AsH₄⁺

Arsonium

134

NH₄

Ammonium radical

135

NH₄⁺

ammonium cation

¹A₁

T_d

136

PH₄

Phosphoranyl radical

137

PH₄⁺

phosphonium cation

138

Oxygen atom

³S

K_h

139

O⁺

Oxygen atom cation

⁴S

K_h

140

Sulfur atom

³P

K_h

141

Sulfur atom

142

S^-

Sulfur atom anion

²P

K_h

143

S⁺

Sulfur atom cation

⁴S

K_h

144

Selenium atom

³P

K_h

145

Se^-

Selenium atom anion

²P

K_h

146

Se⁺

Selenium atom cation

⁴S

K_h

147

Hydroxyl radical

²Π

C_∞v

148

OH^-

hydroxide anion

¹Σ

C_∞v

149

OH⁺

hydoxyl cation

³Σ

C_∞v

150

Mercapto radical

²Π

C_∞v

151

HS^-

mercapto anion

¹Σ

C_∞v

152

HS⁺

sulfur monohydride cation

³Σ

C_∞v

153

CrH

Chromium hydride

⁶Σ

C_∞v

154

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

155

HSe

Selenium monohydride

²Π

C_∞v

156

HSe^-

selenium monohydride anion

¹Σ

C_∞v

157

HSe⁺

selenium monohydride cation

³Σ

C_∞v

158

H₂O

Water

¹A₁

C_2v

159

H₂O^-

water anion

²A₁

C_2v

160

H₂O^-

water anion

²A^'

C_s

161

H₂O⁺

water cation

²B₁

C_2v

162

HDO

Water-d1

¹A₁

C_2v

163

H₂S

Hydrogen sulfide

¹A₁

C_2v

164

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

165

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

166

H₂Se

Hydrogen selenide

¹A₁

C_2v

167

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

168

H₃O⁺

hydronium cation

¹A₁

C_3v

169

H₃S⁺

Sulfonium cation

¹A₁

C_3v

170

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

171

Fluorine atom

²P

K_h

172

F^-

Fluorine atom anion

¹S

K_h

173

F⁺

Fluorine atom cation

³S

K_h

174

F⁺

Fluorine atom cation

¹D

K_h

175

Chlorine atom

²P

K_h

176

Cl^-

Chlorine atom anion

¹S

K_h

177

Cl⁺

Chlorine atom cation

³P

K_h

178

Cl⁺

Chlorine atom cation

¹D

K_h

179

Bromine atom

²P

K_h

180

Br^-

Bromine atom anion

¹S

K_h

181

Br⁺

Bromine atom cation

³P

K_h

182

Hydrogen fluoride

¹Σ

C_∞v

183

HF^-

hydrogen fluoride anion

²Σ

C_∞v

184

HF⁺

hydrogen fluoride cation

²Π

C_∞v

185

HCl

Hydrogen chloride

¹Σ

C_∞v

186

HCl^-

hydrogen chloride anion

²Σ

C_∞v

187

HCl⁺

hydrogen chloride cation

²Π

C_∞v

188

HBr

hydrogen bromide

¹Σ

C_∞v

189

HBr^-

hydrogen bromide anion

²Σ

C_∞v

190

HBr⁺

hydrogen bromide cation

²Π

C_∞v

191

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

192

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

193

Neon atom

¹S

K_h

194

Neon atom

195

Ne⁺

Neon atom cation

²P

K_h

196

Argon atom

¹S

K_h

197

Krypton atom

¹S

K_h

198

Kr⁺

Krypton cation

²P

K_h

199

HeLi⁺

Helium Lithium cation

200

NeH

neon hydrogen

²Σ

C_∞v

201

ArH⁺

Argon hydride cation

¹Σ

C_∞v

202

KrH⁺

Protonated Krypton

¹Σ

C_∞v

203

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

204

Li₂

Lithium diatomic

¹Σ_g

D_∞v

205

NaLi

lithium sodium

¹Σ

C_∞v

206

Na₂

Sodium diatomic

¹Σ_g

D_∞h

207

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

208

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

209

LiBe

Lithium Beryllium

²Σ

C_∞v

210

LiMg

Lithium magnesium

²Σ

C_∞v

211

NaBe

Sodium Beryllium

²Σ

C_∞v

212

NaMg

Sodium Magnesium

²Σ

C_∞v

213

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

214

Be₂

Beryllium diatomic

³Π_g

D_∞h

215

BeMg

Beryllium Magnesium

¹Σ

C_∞v

216

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

217

LiB

Lithium boride

³Π

C_∞v

218

LiAl

Lithium Aluminum

219

NaAl

Sodium aluminum

¹Σ

C_∞v

220

BeB

Beryllium monoboride

²Π

C_∞v

221

B₂

Boron diatomic

³Σ_g

D_∞h

222

B₂

Boron diatomic

¹Σ_g

D_∞h

223

B₂

Boron diatomic

⁵Σ_u

D_∞h

224

B₂⁺

Boron diatomic cation

²Π

D_∞h

225

BAl

Boron Aluminum

³Σ

C_∞v

226

BGa

Boron Gallium

³Σ

C_∞v

227

AlGa

Aluminum Gallium

³Σ

C_∞v

228

AlGa

Aluminum Gallium

¹Σ

C_∞v

229

Ga₂

Gallium diatomic

³P_iu

230

HBBH

Diborane(2)

³Σ_G

D_∞h

231

LiBH₄

Lithium borohydride

¹A₁

C_3v

232

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

233

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

234

B₂H₆

Diborane

¹A_g

D_2h

235

B₂H₆⁺

Diborane cation

236

Al₂H₆

dialane

¹A_G

D_2h

237

Ga₂H₆

digallane

¹A_G

D_2h

238

LiC

Lithium Carbide

⁴Σ

C_∞v

239

BeC

Beryllium Carbide

³Σ^-

C_∞v

240

BeC

Beryllium Carbide

241

boron monocarbide

⁴Σ^-

C_∞v

242

AlC

Aluminum carbide

⁴Σ

C_∞v

243

BSi

Boron silicide

⁴Σ

C_∞v

244

BSi

Boron silicide

²Σ

C_∞v

245

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

246

C₂

Carbon diatomic

³Σ_g^-

247

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

248

SiC

silicon monocarbide

³Σ

C_∞v

249

SiC

silicon monocarbide

¹Σ

C_∞v

250

GeC

Germanium monocarbide

¹Σ

C_∞v

251

GeC

Germanium monocarbide

252

SiGe

Silicon Germanium

253

C₂H

Ethynyl radical

²Σ

C_∞v

254

C₂H^-

Ethynyl anion

¹Σ

C_∞v

255

C₂H₂

Acetylene

¹Σ_g

D_∞h

256

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

257

C₂H₂⁺

acetylene cation

258

CCH₂

vinylidene

³B₂

C_2v

259

H₂CC^-

vinylidene anion

260

HCCH^-

acetylene anion

261

HCCH^-

acetylene anion

262

Si₂H₂

disilyne

263

Si₂H₂

disilyne

264

Si₂H₂

disilyne

265

Si₂H₂

disilyne

266

CH₃Li

methyl lithium

¹A₁

C_3v

267

CH₂BH

methyleneborane

¹A₁

C_2v

268

C₂H₃

vinyl

²A^'

C_s

269

C₂H₃^-

vinyl anion

¹A^'

C_s

270

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

271

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

272

C₂H₄

Ethylene

¹A_g

D_2h

273

C₂H₄^-

Ethylene anion

²A_g

C_2h

274

C₂H₄⁺

Ethylene cation

²B₃

D₂

275

Si₂H₄

Disilene

276

Si₂H₄

Disilene

277

Si₂H₄

Disilene

278

CH₃BH₂

methylborane

¹A^'

C_s

279

C₂H₅

Ethyl radical

²A^'

C_s

280

C₂H₅^-

Ethyl anion

¹A^'

C_s

281

C₂H₆

Ethane

¹A_1g

D_3d

282

C₂H₆

Ethane

¹A₁^'

D_3h

283

C₂H₆⁺

ethane cation

²B_g

C_2h

284

C₂H₆⁺

ethane cation

²A_g

C_i

285

Si₂H₆

disilane

¹E_u

D_3d

286

C₂H₇⁺

Ethane, protonated

¹A

C₂

287

LiN

Lithium Nitride

³Σ

C_∞v

288

LiP

Lithium monophosphide

289

LiP

Lithium monophosphide

290

BeN

Beryllium mononitride

⁴Σ

C_∞v

291

BeN

Beryllium mononitride

²Π

C_∞v

292

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

293

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

294

MgN

Magnesium Nitride

295

MgN

Magnesium Nitride

296

Boron monophosphide

³Π

C_∞v

297

Boron monophosphide

¹Σ

C_∞v

298

AlP

Aluminum monophosphide

³Σ

C_∞v

299

AlP

Aluminum monophosphide

³Π

C_∞v

300

AlP

Aluminum monophosphide

¹Σ

C_∞v

301

GaN

Gallium mononitride

³Π

C_∞v

302

GaN

Gallium mononitride

¹Σ

C_∞v

303

GaP

Gallium monophosphide

³Σ

C_∞v

304

GaP

Gallium monophosphide

¹Σ

C_∞v

305

GaAs

Gallium arsenide

³Π

306

GaAs

Gallium arsenide

¹Σ

307

boron nitride

³Π

C_∞v

308

boron nitride

¹Σ

C_∞v

309

Cyano radical

²Σ

C_∞v

310

CN^-

cyanide anion

¹Σ

C_∞v

311

SiP

Silicon monophosphide

²Π

C_∞v

312

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

313

N₂

Nitrogen diatomic

314

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

315

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

316

Phosphorus mononitride

¹Σ

C_∞v

317

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

318

AsN

Arsenic mononitride

¹Σ

C_∞v

319

AsP

Arsenic monophosphide

¹Σ

C_∞v

320

HCN

Hydrogen cyanide

¹Σ

C_∞v

321

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

322

HNC⁺

hydrogen isocyanide cation

323

HCP⁺

Phosphaethyne cation

324

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

325

LiNH₂

lithium amide

326

HBNH

Boranimine

¹Σ

C_∞v

327

CNH₂

Aminomethylidyne radical

²B₂

C_2v

328

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

329

HCNH

methyleneazane

²A^'

CS cis

330

HCNH

methyleneazane

²A^'

CS trans

331

H₂NN

Isodiazene

332

N₂H₂

(E)-diazene

¹A_g

C_2h

333

N₂H₂

(Z)-Diazene

¹A₁

C_2v

334

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

335

CH₂NH

Methanimine

¹A^'

C_s

336

CH₂NH⁺

Methanimine cation

337

CHNH₂

aminomethylene

338

CHNH₂⁺

Aminocarbene cation

339

CH₂PH

Phosphaethene

¹A^'

C_s

340

BH₂NH₂

Boranamine

341

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

342

N₂H₄

Hydrazine

¹A

C₂

343

N₂H₄⁺

hydrazine cation

²A_G

C_2h

344

CH₃NH₂

methyl amine

¹A^'

C_s

345

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

346

SiH₃NH₂

Silane, amino

347

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

348

BH₃PH₃

borane phosphine

349

BH₃NH₃

borane ammonia

¹A₁

C_3v

350

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

351

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

352

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

353

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

354

N₂H₇⁺

ammonia ammonium dimer

355

LiO

lithium oxide

²Σ

C_∞v

356

LiS

Lithium monosulfide

²Π

C_∞v

357

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

358

NaO

sodium monoxide

²Σ

C_∞v

359

NaS

Sodium sulfide

²Π

C_∞v

360

LiSe

Lithium monoselenide

361

BeO

beryllium oxide

¹Σ

C_∞v

362

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

363

boron monoxide

²Σ

C_∞v

364

ScO

Scandium monoxide

²Σ

C_∞v

365

GaO

Gallium monoxide

²Σ

C_∞v

366

GaS

Gallium monosulfide

367

Carbon monoxide

¹Σ

C_∞v

368

CO^-

carbon monoxide anion

²Π

C_∞v

369

CO⁺

carbon monoxide cation

²Σ

C_∞v

370

SiO

Silicon monoxide

¹Σ

C_∞v

371

SiS

silicon monosulfide

¹Σ

C_∞v

372

TiO

Titanium monoxide

³Δ

C_∞v

373

CSe

Carbon monoselenide

¹Σ

C_∞v

374

GeO

Germanium monoxide

¹Σ

C_∞v

375

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

376

GeS

Germanium monosulfide

¹Σ

C_∞v

377

SiSe

Silicon Monoselenide

378

SiSe⁺

Silicon Monoselenide cation

379

GeSe

Germanium monoselenide

380

Nitric oxide

²Π

C_∞v

381

NO^-

nitric oxide anion

³Σ

C_∞v

382

NO⁺

nitric oxide cation

¹Σ

C_∞v

383

Mononitrogen monosulfide

²Π

C_∞v

384

NS^-

nitrogen sulfide anion

³Σ

C_∞v

385

Phosphorus monoxide

²Π

C_∞v

386

phosphorus sulfide

²Σ

C_∞v

387

Vanadium monoxide

⁴Σ^-

388

NSe

Nitrogen monoselenide

²Π

C_∞v

389

AsS

Arsenic monosulfide

²Π

C_∞v

390

PSe

Phosphorus monoselenide

²Π

C_∞v

391

AsSe

Arsenic monoselenide

²Π

C_∞v

392

O₂

Oxygen diatomic

³Σ_g

D_∞h

393

O₂

Oxygen diatomic

¹Δ_g

D_∞h

394

O₂^-

oxygen diatomic anion

²Π

D_∞h

395

O₂^--

dioxygen dianion

396

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

397

Sulfur monoxide

³Σ

C_∞v

398

Sulfur monoxide

¹Σ

C_∞v

399

SO⁺

sulfur monoxide cation

²Π

C_∞v

400

S₂

Sulfur diatomic

³Σ_g

D_∞h

401

SeO

Selenium monoxide

³Σ

C_∞v

402

Se₂

Selenium diatomic

³Σ_g

D_∞h

403

LiOH

lithium hydroxide

¹Σ

C_∞v

404

BeOH

beryllium monohydroxide

²A^'

C_s

405

BeOH

beryllium monohydroxide

²Σ

C_∞v

406

HBO

Boron hydride oxide

¹Σ

C_∞v

407

HBS

hydrogen boron sulfide

¹Σ

C_∞v

408

COH

Hydroxymethylidyne

409

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

410

HCO

Formyl radical

²A^'

C_s

411

HCO^-

formyl anion

¹A^'

C_s

412

HCO⁺

Formyl cation

¹Σ

C_∞v

413

HNO

Nitrosyl hydride

¹A^'

C_s

414

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

415

NOH

Hydroxyimidogen

³A^"

C_s

416

NOH⁺

O-protonated nitric oxide

²A^'

C_s

417

HO₂

Hydroperoxy radical

²A^"

C_s

418

HO₂⁺

Hydroperoxy cation

³A^"

C_s

419

HSO⁺

Sulfur Monoxide, S-protonated

420

SOH

Sulfur Hydroxide

421

SOH⁺

Sulfur Monoxide, protonated

422

HS₂

Thiosulfeno radical

²A^"

C_s

423

H₂CO

Formaldehyde

¹A₁

C_2v

424

H₂CO^-

formaldehyde anion

²A^'

C_s

425

H₂CO^-

formaldehyde anion

426

H₂CO⁺

formaldehyde cation

²B₂

C_2v

427

HOCH

hydroxycarbene

¹A^'

CS trans

428

HOCH

hydroxycarbene

¹A^'

CS cis

429

H₂CS

Thioformaldehyde

¹A₁

C_2v

430

H₂CS^-

thioformaldehyde anion

431

H₂CS^-

thioformaldehyde anion

432

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

433

H₂CSe

Selenoformaldehyde

434

H₂NO

nitroxide

²B₁

C_2v

435

H₂NO

nitroxide

²A^'

C_s

436

H₂O₂

Hydrogen peroxide

¹A

C₂

437

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

438

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

439

H₂OO

water oxide

440

HOSH

hydrogen thioperoxide

441

H₂S₂

Disulfane

¹A

C₂

442

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

443

H₂Se₂

hydrogen diselenide

444

CH₂OH

Hydroxymethyl radical

²A

C₁

445

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

446

CH₃O^-

methoxy anion

¹A₁

C_3v

447

CH₃O⁺

Methoxy cation

³A₁

C_3v

448

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

449

NH₂OH

hydroxylamine

¹A^'

C_s

450

NH₂OH⁺

Hydroxylamine cation

451

NH₃O

Ammonia Oxide

¹A₁

C_3v

452

H₂POH

Phosphinous acid

¹A₁^'

CS trans

453

H₂POH

Phosphinous acid

¹A₁^'

CS cis

454

H₃PO

Phosphine oxide

¹A₁

C_3v

455

NH₂SH

Thiohydroxylamine

456

NH₂SH

Thiohydroxylamine

457

NH₃S

sulfidoazane

458

CH₃OH

Methyl alcohol

¹A^'

C_s

459

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

460

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

461

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

462

CH₃OH⁺

Methyl alcohol cation

²A

C₁

463

CH₃SH

Methanethiol

¹A^'

C_s

464

CH₃SH⁺

Methanethiol cation

²A^"

C_s

465

SiH₃OH

silanol

466

NH₂OH₂⁺

protonated hydroxylamine

467

NH₃OH⁺

N-protonated hydroxylamine

468

H₂OH₂O

water dimer

¹A^'

C_s

469

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

470

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

471

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

472

LiF

lithium fluoride

¹Σ

C_∞v

473

LiCl

lithium chloride

¹Σ

C_∞v

474

NaF

sodium fluoride

¹Σ

C_∞v

475

NaF⁺

sodium fluoride cation

²Σ

C_∞v

476

NaCl

Sodium Chloride

¹Σ

C_∞v

477

LiBr

Lithium Bromide

¹Σ

C_∞v

478

LiF⁺

lithium fluoride cation

²Π

C_∞v

479

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

480

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

481

TiCl

Titanium Monochloride

⁴Σ

C_∞v

482

ZnF

Zinc monofluoride

²Σ

C_∞v

483

Boron monofluoride

¹Σ

C_∞v

484

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

485

AlCl

Aluminum monochloride

¹Σ

C_∞v

486

ScF

Scandium monofluoride

¹Σ

C_∞v

487

BBr

Boron monobromide

¹Σ

C_∞v

488

GaF

Gallium monofluoride

¹Σ

C_∞v

489

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

490

AlBr

Aluminum monobromide

491

GaCl

Gallium monochloride

¹Σ_G

C_∞v

492

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

493

GaBr

Gallium monobromide

494

Fluoromethylidyne

²Π

C_∞v

495

SiF

silicon monofluoride

²Π

C_∞v

496

SiF^-

silicon monofluoride anion

³Σ

C_∞v

497

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

498

SiCl

Clorosilylidyne

²Π

C_∞v

499

CBr

Carbon monobromide

²Π

C_∞v

500

GeF

Germanium monofluoride

²Π

C_∞v

501

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

502

GeCl

Germanium monochloride

²Π

C_∞v

503

GeCl⁺

Germanium monochloride cation

504

SiBr

Silicon monobromide

²Π

C_∞v

505

SiBr⁺

Silicon monobromide cation

506

NCl

nitrogen monochloride

³Σ

C_∞v

507

AsF

Arsenic monofluoride

³Σ

C_∞v

508

AsF

Arsenic monofluoride

¹Δ

C_∞v

509

NBr

nitrogen monobromide

³Σ^-

C_∞v

510

AsCl

Arsenic monochloride

³Σ

C_∞v

511

PBr

Phosphorus monobromide

512

Oxygen monofluoride

²Π

C_∞v

513

ClO

Monochlorine monoxide

²Π

C_∞v

514

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

515

Monosulfur monofluoride

²Π

C_∞v

516

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

517

SCl

sulfur monochloride

²Π

C_∞v

518

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

519

BrO

Bromine monoxide

²Π

C_∞v

520

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

521

BrO⁺

Bromine monoxide cation

522

SeF

Selenium monofluoride

²Π

C_∞v

523

SBr

Sulfur monobromide radical

524

SBr⁺

Sulfur monobromide cation

525

SeCl

Selenium monochloride

²Π

C_∞v

526

SeBr

Selenium monobromide

527

BrCl

Bromine monochloride

¹Σ

C_∞v

528

F₂

Fluorine diatomic

¹Σ_g

D_∞h

529

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

530

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

531

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

532

ClF⁺

clorine monofluoride cation

²Π

C_∞v

533

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

534

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

535

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

536

BrF

Bromine monofluoride

¹Σ

C_∞v

537

Br₂

Bromine diatomic

¹Σ_g

D_∞h

538

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

539

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

540

HCF

Fluoromethylene

¹A^'

C_s

541

HCF

Fluoromethylene

³A^"

C_s

542

HCCl

Chloromethylene

¹A^'

C_s

543

HCCl

Chloromethylene

³A^"

C_s

544

HSiF

fluorosilylene

545

HSiCl

Chlorosilylene

546

HSiBr

monobromosilylene

547

CHBr

bromomethylene

¹A^'

C_s

548

CHBr

bromomethylene

³A^"

C_s

549

HOF

Hypofluorous acid

¹A^'

C_s

550

HOCl

hypochlorous acid

¹A^'

C_s

551

HOCl⁺

hypochlorous acid cation

552

HOBr

Hypobromous acid

¹A^'

C_s

553

HOBr⁺

Hypobromous acid cation

²A^"

C_s

554

F₂H⁺

Fluorine, protonated

¹A^'

C_s

555

ClFH⁺

Chlorine fluoride, F-protonated

556

FClH⁺

Chlorine fluoride, Cl-protonated

557

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

558

CH₂Br

bromomethyl radical

²A^'

C_s

559

CH₂Br

bromomethyl radical

560

CH₂F

fluoromethyl radical

²A

C_s

561

CH₂F⁺

fluoromethyl cation

562

CH₂Cl⁺

chloromethyl cation

563

CH₂Cl

chloromethyl radical

²A^'

C_s

564

CH₂Cl

chloromethyl radical

²B₁

C_2v

565

NH₂Cl

chloramine

¹A^'

C_s

566

CH₃F⁺

methyl fluoride cation

567

CD₃F

methylfluoride-d3

¹A₁

C_3v

568

CH₃F

Methyl fluoride

¹A₁

C_3v

569

CD₃Cl

methyl chloride d3

¹A₁

C_3v

570

CH₃Cl

Methyl chloride

¹A₁

C_3v

571

CH₃Cl⁺

Methyl chloride cation

572

SiH₃F

monofluorosilane

¹A₁

C_3v

573

SiH₃Cl

chlorosilane

¹A₁

C₁

574

CH₃Br

methyl bromide

¹A₁

C_3v

575

GeH₃F

monofluorogermane

576

GeH₃Cl

monochlorogermane

577

SiH₃Br

bromosilane

¹A₁

C_3v

578

NH₃Cl⁺

protonated monochloroammonia

579

CH₃ClH⁺

methyl chloride, protonated

580

NH₄Cl

Ammonium chloride

581

LiNe⁺

Lithium Neon cation

582

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

583

Ar₂

Argon diatomic

¹S_g

D_∞h

584

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

585

Li₃

Lithium trimer

²B₂

C_2v

586

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

587

C₃

carbon trimer

¹Σ_g

D_∞h

588

C₃

carbon trimer

¹A₁

C_2v

589

SiC₂

Silicon dicarbide

590

C₃H₃

cyclopropenyl radical

²A^'

C_s

591

C₃H₄

cyclopropene

¹A₁

C_2v

592

CH₂CCH₂

allene

¹A₁

D_2d

593

CH₃CCH

propyne

¹A^'

C_3v

594

C₃H₅

Allyl radical

²A₂

C_2v

595

C₃H₅

Allyl radical

²A^"

C_s

596

CH₃CHCH

1-propenyl radical

²A^'

C_s

597

C₃H₆

Cyclopropane

¹A₁^'

D_3h

598

CH₂CHCH₃

Propene

¹A^'

C_s

599

C₃H₇

n-Propyl radical

²A^"

C₁

600

C₃H₇⁺

cyclopropane, protonated

601

CH₃CHCH₃

Isopropyl radical

²A

C₂

602

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

603

C₃H₈

Propane

¹A₁

C_2v

604

Si₃H₈

trisilane

605

LiCN

lithium cyanide

¹Σ

C*V LiCN

606

LiCN

lithium cyanide

¹A^'

C_s

607

LiCN

lithium cyanide

¹Σ

C*V LiNC

608

NaCN

Sodium Cyanide

¹Σ

C_∞v

609

NaCN

Sodium Cyanide

¹A

C_s

610

NaCN

Sodium Cyanide

¹Σ

C_∞v

611

ZnCN

Zinc monocyanide

²Σ

C_∞v

612

ZnNC

Zinc isocyanide

²Σ

C_∞v

613

AlCN

Aluminum monocyanide

614

AlNC

Aluminum isocyanide

615

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

616

CNN

Diazocarbene

617

NCN

Cyanoimidogen

³Σ_g

D_∞h

618

NCN

Cyanoimidogen

¹Σ_g

D_∞h

619

N₃

azide radical

²Π_g

D_∞h

620

N₃⁺

azide cation

³Σ_g

D_∞h

621

N₃⁺

azide cation

³Σ

C_∞v

622

HCCN

cyanomethylene

³A^"

C_s

623

HCCN

cyanomethylene

³Σ

C_∞v

624

HCCN

cyanomethylene

625

HN₃

hydrogen azide

¹A^'

C_s

626

HN₃⁺

Hydrazoic acid cation

627

HNCNH

diiminomethane

¹A

C₂

628

NH₂CN

cyanamide

¹A₁

C_2v

629

HNNNH⁺

1,2-Triazadienium

630

NH₂NN⁺

hydrazoic acid, protonated

631

CH₃CN

Acetonitrile

¹A₁

C_3v

632

CH₃CN^-

acetonitrile anion

²E

C_3v

633

CH₃CN^-

acetonitrile anion

²A^'

C_s

634

CHNCH₂

2H-Azirine

635

CHNHCH

1H-Azirine

636

H₂CCNH

Ethenimine

637

H₂CNCH

methyleneaminomethylene

638

HCCNH₂

Ethynamine

639

HCNCH₂⁺

2H-Azirine cation

640

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

641

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

642

NH₂CNH⁺

cyanamide, cn protonated

643

NH₃CN⁺

cyanamide, amine protonated

644

CH₂CHNH

vinylazine

²A^"

CS cis

645

CH₂CHNH

vinylazine

²A^"

CS trans

646

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

647

CH₃CHNH

ethanimine

¹A^'

CS NH down

648

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

649

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

650

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

651

CH₃CH₂NH₂

Ethylamine

652

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

653

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

654

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

655

Li₂O

dilithium oxide

¹Σ_g

D_∞h

656

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

657

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

658

Li₂S

dilithium sulfide

¹A₁

C_2v

659

Na₂O

disodium monoxide

¹Σ_g

Linear

660

Na₂O

disodium monoxide

¹A₁

C_2v

661

Na₂S

Sodium sulfide

662

Na₂S

Sodium sulfide

663

LiO₂

Lithium dioxide

664

NaO₂

Sodium superoxide

665

CCO

Dicarbon monoxide

³Σ

C_∞v

666

CCO

Dicarbon monoxide

¹Π

C_∞v

667

NCO

isocyanato radical

²Π

C_∞v

668

N₂O

Nitrous oxide

¹Σ

C_∞v

669

N₂O^-

Nitrous oxide anion

²A^'

C_s

670

NNS

Nitrogen sulfide

¹Σ

C_∞v

671

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

672

CO₂

Carbon dioxide

¹Σ_g

D_∞h

673

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

674

OCS

Carbonyl sulfide

¹Σ

C_∞v

675

CS₂

Carbon disulfide

¹Σ_g

D_∞h

676

CS₂^-

Carbon disulfide anion

²A₁

C_2v

677

TiO₂

Titanium dioxide

¹A₁

C_2v

678

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

679

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

680

OCSe

Carbonyl selenide

¹Σ

C_∞v

681

SCSe

Carbon sulfide selenide

682

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

683

CSe₂

Carbon diselenide

¹A₁

D_∞h

684

NO₂

Nitrogen dioxide

²A₁

C_2v

685

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

686

NSO

sulfinyl amidogen

687

SNO

Nitrogen oxide sulfide

688

AsO₂

Aresenic dioxide

²A₁

C_2v

689

O₃

Ozone

¹A₁

C_s

690

SO₂

Sulfur dioxide

¹A₁

C_2v

691

SSO

Disulfur monoxide

¹A^'

C_s

692

S₃

Sulfur trimer

¹A₁

C_2v

693

S₃

Sulfur trimer

694

S₃⁺

Sulfur trimer cation

²B₂

C_2v

695

SeO₂

Selenium dioxide

¹A₁

C_2v

696

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

697

HCCO

ketenyl radical

²Π

C_∞v

698

HCCO

ketenyl radical

²A^"

C_s

699

HCNO

fulminic acid

¹Σ

C_∞v

700

HCNO

fulminic acid

¹A^'

C_s

701

HNCS

Isothiocyanic acid

702

HSCN

thiocyanic acid

¹A^'

C_s

703

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

704

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

705

HCOO

formate neutral radical

²A^'

C_s

706

HOCO

Hydrocarboxyl radical

¹A^'

cis

707

HOCO

Hydrocarboxyl radical

¹A^'

trans

708

O₃H⁺

protonated ozone

¹A^'

C_s

709

O₃H⁺

protonated ozone

710

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

711

C₂H₂O

Oxirene

¹A₁

C_2v

712

CH₂CO

Ketene

¹A₁

C_2v

713

CH₂CS

Thioketene

714

Be(OH)₂

Beryllium hydroxide

715

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

716

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

717

NH₂NO

Nitrosamide

¹A

C₁

718

H₂COO

Dioxymethyl radical

²A^'

C_s

719

H₂COO⁺

dioxymethyl cation

²A^'

C_s

720

HCOOH

Formic acid

¹A^'

C_s

721

HCOOH

Formic acid

722

H₂O₃

Hydrogen trioxide

¹A

C₂

723

HSSSH

trisulfane

¹A^'

C_s

724

NaOCH₃

Sodium methoxide

¹A₁

C_3v

725

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

726

BH₃CO

Borane carbonyl

¹A₁

C_3v

727

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

728

CH₂COH⁺

ketene, protonated

729

CH₂NOH

formaldoxime

¹A^'

C_s

730

CH₃NO

nitrosomethane

¹A^'

C_s

731

CHONH₂

formamide

¹A^'

Planar

732

CHONH₂

formamide

¹A

Non-Planar

733

CNOH₃

1,2-oxaziridine

¹A

C₁

734

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

735

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

736

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

737

CHSNH₂

thioformamide

738

NHCHSH

Methanimidothioic acid

739

C₂H₄O

Ethylene oxide

¹A₁

C_2v

740

C₂H₄O⁺

ethylene oxide cation

741

CH₃CHO

Acetaldehyde

¹A^'

C_s

742

CH₃CHO⁺

acetaldehyde cation

743

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

744

C₂H₄S

Thiirane

¹A₁

C_2v

745

CH₂CHSH

Ethenethiol

746

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

747

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

748

NH₂CHOH⁺

Formamide, O-protonated

749

CH₂(OH)₂

methanediol

¹A

C₂

750

CH₃SSH

Hydrogen methyl disulfide

751

HSCH₂SH

Methanedithiol

752

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

753

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

754

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

755

NH₂CH₂OH

aminomethanol

756

CH₃CH₂OH

Ethanol

¹A^'

C_s

757

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

758

CH₃CH₂SH

ethanethiol

¹A^'

C_s

759

CH₃CH₂SH

ethanethiol

¹A

C₁

760

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

761

CH₃SCH₃⁺

dimethyl sulfide cation

762

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

763

CuF₂

Copper difluoride

²Π_g

D_∞h

764

CNF

iso cyanogen fluoride

¹Σ

C_∞v

765

BrCN

Cyanogen bromide

¹Σ

C_∞v

766

FBO

Boron monofluoride monoxide

767

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

768

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

769

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

770

BeBr₂

Beryllium bromide

771

FCO

Carbonyl fluoride

²A^'

C_s

772

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

773

ClCO

carbonyl monochloride

²A^'

C_s

774

BF₂

Boron difluoride radical

²A₁

C_2v

775

FNO

Nitrosyl fluoride

¹A^'

C_s

776

ClNO

Nitrosyl chloride

¹A^'

C_s

777

FNS

Thionitrosyl fluoride

¹A^'

C_s

778

FSN

Thiazyl fluoride

¹A^'

C_s

779

OPCl

Phosphorus oxychloride

780

CF₂

Difluoromethylene

¹A₁

D_∞h

781

CFCl

chlorofluoromethylene

¹A^'

C_s

782

SiF₂

Silicon difluoride

¹A₁

C_2v

783

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

784

GeF₂

Germanium difluoride

¹A₁

C_2v

785

GeCl₂

Germanium dichloride

¹A₁

C_2v

786

CBr₂

dibromomethylene

¹A₁

C_2v

787

CBr₂

dibromomethylene

³B₁

C_2v

788

FOO⁺

Fluorine dioxide cation

789

OClO

Chlorine dioxide

²B₁

D_∞h

790

OClO^-

Chlorine dioxide anion

¹A^'

C_s

791

ClSO

Sulfur chloride oxide

²A^"

C_s

792

BrOO

Bromine dioxide

793

OBrO

Bromine dioxide radical

²B₁

C_2v

794

PF₂

Phosphorus difluoride

795

PF₂⁺

Phosphorus difluoride cation

796

FClO

chlorosyl fluoride

¹A^'

C_s

797

ClOF

Chlorine hypofluorite

¹A^'

C_s

798

SF₂

sulfur difluoride

¹A₁

C_2v

799

SF₂^-

sulfur difluoride anion

²A^'

C_s

800

SF₂^-

sulfur difluoride anion

²Π

D_∞h

801

SCl₂

Sulfur dichloride

¹A₁

C_2v

802

SeF₂

Selenium difluoride

803

SeCl₂

Selenium Dichloride

804

SBr₂

Sulfur dibromide

805

SeBr₂

Selenium dibromide

806

F₃^-

trifluoride anion

¹Σ_g

D_∞h

807

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

808

Br₃^-

tribromide anion

809

SFCl

Sulfur chloride fluoride

810

HCCF

Fluoroacetylene

¹Σ

C_∞v

811

HCCCl

Chloroacetylene

¹Σ

C_∞v

812

HCCBr

bromoacetylene

¹Σ

C_∞v

813

HFCO⁺

formyl fluoride cation

²A^'

C_s

814

CHCl₂

dichloromethyl radical

²B₁

C_2v

815

CHCl₂

dichloromethyl radical

²A^'

C_s

816

CHF₂

difluoromethyl radical

²A

C_s

817

CHF₂⁺

difluoromethyl cation

818

CHFCl

Chlorofluoromethyl radical

819

CHFCl⁺

Chlorofluoromethyl cation

820

CHCl₂⁺

dichloromethyl cation

821

CHBr₂

dibromomethyl radical

822

NHF₂

difluoramine

823

NHCl₂

dichloroamine

824

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

825

SiH₂F₂

difluorosilane

826

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

827

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

828

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

829

CH₂Br₂

dibromomethane

¹A₁

C_2v

830

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

831

CH₃MgBr

Methyl Magnesium Bromide

832

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

833

CH₂FOH

fluoromethanol

834

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

835

CHClCH₃

1-chloroethyl radical

²A

C₁

836

C₂H₅Br

Ethyl bromide

¹A^'

C_s

837

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

838

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

839

C₄

Carbon tetramer

³Σ_g

D_∞h

840

C₄

Carbon tetramer

841

C₄H₂

Diacetylene

¹Σ_g

D_∞h

842

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

843

C₄H₄

cyclobutadiene

¹A_g

D_2h

844

C₄H₄

Tetrahedrane

845

C₄H₆

1-Methylcyclopropene

¹A

C₁

846

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

847

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

848

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

849

C₄H₈

methylcyclopropane

¹A^'

C_s

850

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

851

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

852

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

853

Li₃N

trilithium nitride

¹A^'

D_3h

854

Li₃N

trilithium nitride

¹A₁

C_3v

855

C₂N₂

Cyanogen

¹Σ_g

D_∞h

856

As₄

Arsenic tetramer

¹A₁

T_d

857

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

858

H₂CNCN

cyanamide, methylene

859

HNCCNH

Ethenediimine

860

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

861

CH₃N₃

methyl azide

¹A^'

C_s

862

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

863

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

864

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

865

C₂H₅CN

ethyl cyanide

¹A^'

C_s

866

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

867

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

868

H₂NCHCHNH₂

diaminoethylene

869

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

870

CH₆N₃⁺

guanidinium

¹A₁

D₃

871

CH₇N₃

triaminomethane

872

C₄H₈

cyclobutane

¹A₁

D_2d

873

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

874

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

875

N(SiH₃)₃

trisilylamine

876

(CH₃)₃NH⁺

protonated trimethyl amine

877

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

878

C₃O

Tricarbon monoxide

¹Σ

C_∞v

879

ONNO

NO dimer

¹A_g

trans C2H

880

ONNO

NO dimer

¹A₁

cis C2V

881

S₂N₂

Disulfur dinitride

¹A_G

D_2h

882

CS₃^--

Carbonotrithioate

883

NO₃^-

nitrate anion

¹A₁^'

D_3h

884

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

885

SO₃

Sulfur trioxide

¹A₁^'

D_3h

886

SO₃^--

Sulfate dianion

887

SeO₃

selenium trioxide

¹A₁^'

D_3h

888

S₄

Sulfur tetramer

889

S₄

Sulfur tetramer

890

S₄

Sulfur tetramer

891

HNO₃

Nitric acid

¹A^'

C_s

892

NH₂NO₂

nitramide

¹A^'

C_s

893

C₃H₂O

Propadienal

894

C₃H₂O

Propadienal

895

C₂H₂O₂

Ethanedial

¹A_g

C_2h

896

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

897

H₂SO₃

Sulfurous acid

¹A^'

C_s

898

C₂H₃NO

Nitrosoethylene

899

CH₃NCO

methylisocyante

900

HOCH₂CN

cyanomethanol

901

CH₃NO₂

Methane, nitro-

¹A^'

C_s

902

NH₂COOH

Carbamic acid

¹A^'

C_s

903

NH₂COOH

Carbamic acid

¹A

C₁

904

H₃AlO₃

Aluminum hydroxide

905

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

906

CH₂CHCHO

Acrolein

¹A^'

C_s

907

CH₂CHCHO

Acrolein

908

NH₂CONH₂

Urea

¹A

C₂

909

NH₂CONH₂

Urea

¹A^'

C_s

910

NH₂CONH₂

Urea

¹A₁

C_2v

911

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

912

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

913

CH₃COCH₂

Acetonyl radical

²A^"

C_s

914

CH₂C(OH)NH₂

1-amino vinyl alchohol

915

CH₃C(OH)=NH

Ethaninidic acid

916

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

917

HCONHCH₃

N-methylformamide

¹A^'

CS cis

918

HCONHCH₃

N-methylformamide

¹A^'

CS trans

919

CH₃CSNH₂

Ethanethioamide

920

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

921

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

922

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

923

C₃H₅OH

Cyclopropanol

¹A

C₁

924

C₃H₆O

2-Propen-1-ol

¹A

C₁

925

C₃H₆O

Acetone enol

¹A^'

C_s

926

C₃H₆O

Oxetane

¹A₁

C_2v

927

C₃H₆O

Oxetane

¹A^'

C_s

928

CH₃CH₂CHO

Propanal

¹A^'

C_s

929

CH₃COCH₃

Acetone

¹A₁

C_2v

930

CH₃COCH₃^-

acetone anion

²A^'

C_s

931

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

932

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

933

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

934

C₃H₇OH

1-Propanol

935

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

936

Li₂F₂

Lithium fluoride dimer

937

FNO₂

Nitryl fluoride

¹A₁

C_2v

938

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

939

ClONO

chlorine nitrite

¹A^'

CS cis

940

CF₂O

Carbonic difluoride

¹A₁

C_2v

941

CF₂O⁺

Carbonic difluoride cation

942

Cl₂CS

Thiophosgene

¹A₁

C_2v

943

BF₃

Borane, trifluoro-

¹A^'

D_3h

944

BF₃⁺

boron trifluoride cation

²B₂

C_2v

945

BF₃⁺

boron trifluoride cation

946

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

947

BClF₂

Chlorodifluoroborane

948

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

949

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

950

BCl₃⁺

Boron Trichloride cation

951

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

952

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

953

BBr₃

Boron tribromide

¹A₁^'

D_3h

954

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

955

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

956

CF₂Cl

difluorochloromethyl radical

957

SiF₃

Silicon trifluoride radical

²A₁

C_3v

958

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

959

CFCl₂

dichlorofluoromethyl radical

960

CBr₃

tribromomethyl radical

961

ClO₂F

Chloryl fluoride

¹A^'

C_s

962

F₂SO

Thionyl Fluoride

¹A^'

C_s

963

ClOOCl

Dichlorine dioxide

¹A

C₂

964

SSCl₂

Thiothionyl chloride

965

NF₃

Nitrogen trifluoride

¹A₁

C_3v

966

NCl₃

nitrogen trichloride

¹A₁

C_3v

967

AsCl₃

Arsenous trichloride

¹A₁

C_3v

968

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

969

PBr₃

Phosphorus tribromide

¹A₁

C_3v

970

SF₃

Sulfur trifluoride

²A^'

C_s

971

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

972

ClF₃

Chlorine trifluoride

¹A₁

C_2v

973

HClO₃

Chloric Acid

¹A^'

C_s

974

HClO₃

Chloric Acid

¹A

C₁

975

CHF₃

Methane, trifluoro-

¹A₁

C_3v

976

SiHF₃

trifluorosilane

977

CDCl₃

trichloromethane-d

¹A₁

C_3v

978

CHCl₃

Chloroform

¹A₁

C_3v

979

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

980

CHFClBr

fluorochlorobromomethane

¹A

C₁

981

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

982

CHBr₂F

dibromofluoromethane

983

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

984

AsF₃H⁺

Arsenic trifluoride, protonated

985

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

986

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

987

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

988

CHBrCHBr

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

989

CHBrCHBr

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

990

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

991

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

992

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

993

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

994

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

995

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

996

CH₂BrCH₂Cl

1-bromo-2-chloroethane

997

CH₂BrCH₂Cl

1-bromo-2-chloroethane

998

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

999

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1000

CH₂CHCH₂F

Allyl Fluoride

1001

CH₂CHCH₂F

Allyl Fluoride

1002

CH₃CHCHF

trans-1-Fluoro-1-propene

1003

CH₂FCH₂OH

2-fluoroethanol

1004

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1005

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1006

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1007

CH₂FCH₂CH₃

1-Fluoropropane

1008

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1009

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1010

B₅H₉

pentaborane9

1011

C₅H₄

pentatetraene

1012

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1013

C₅H₆

Propellane

¹A₁

D_3h

1014

C₅H₈

Bicyclo[1.1.1]pentane

1015

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1016

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1017

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1018

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1019

C₄H₄N

pyrrolide radical

²A₂

C_2v

1020

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1021

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1022

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1023

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1024

C₄H₅N

Pyrrole

¹A₁

C_2v

1025

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1026

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1027

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1028

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1029

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1030

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1031

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1032

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1033

B₂O₃

diboron trioxide

1034

B₂O₃

diboron trioxide

1035

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1036

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1037

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1038

HOONO₂

peroxy nitric acid

¹A

C₁

1039

HSO₄^-

bisulfate anion

¹A^'

C_s

1040

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1041

CHOOCHO

diformyl ether

1042

H₂SeO₄

Selenic acid

¹A

C₂

1043

C₃H₃NO

Isoxazole

¹A^'

C_s

1044

C₃H₃NO

Oxazole

¹A^'

C_s

1045

C₃H₃NS

Thiazole

1046

C₄H₄O

Furan

¹A₁

C₂

1047

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1048

C₄H₄Se

selenophene

1049

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1050

HOCHCCHOH

allenediol

¹A

C₂

1051

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1052

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1053

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1054

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1055

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1056

CH₂CHSCHCH₂

Divinyl sulfide

1057

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1058

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1059

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1060

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1061

C₄H₁₀O

1-Butanol

¹A^'

C_s

1062

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1063

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1064

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1065

C₄H₉SH

1-Butanethiol

1066

BrONO₂

Bromine nitrate

¹A^'

C_s

1067

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1068

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1069

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1070

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1071

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1072

CCl₄

Carbon tetrachloride

¹A₁

T_d

1073

CBrCl₂F

bromodichlorofluoromethane

1074

CBr₂ClF

dibromochlorofluoromethane

1075

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1076

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1077

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1078

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1079

GeBr₄

Germanium tetrabromide

1080

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1081

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1082

SeF₄

Selenium tetrafluoride

1083

SCl₄

Sulfur tetrachloride

1084

HClO₄

perchloric acid

¹A

C_s

1085

CF₃OH

trifluoromethanol

¹A^'

C_s

1086

CH₂ClCCCl

1,3-dichloropropyne

1087

CHCl₂CCH

3,3-dichloropropyne

1088

CHCl₂CHO

dichloroacetaldehyde

1089

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1090

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1091

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1092

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1093

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1094

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1095

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1096

CH₂FCH₂CH₂F

1,3-difluoropropane

1097

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1098

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1099

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1100

C₂H₂N₂O

Furazan

1101

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1102

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1103

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1104

C₆H₅^-

phenyl anion

¹A₁

C_2v

1105

C₆H₆

Prismane

1106

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1107

C₆H₆

Benzene

¹A_1g

D_6h

1108

C₆H₆

Benzvalene

¹A₁

C_2v

1109

C₆H₆

Dewar Benzene

1110

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1111

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1112

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1113

C₆H₈

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

¹A^'

C_2h

1114

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1115

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1116

C₆H₁₂

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

¹A^'

C_s

1117

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1118

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1119

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1120

C₆H₁₂

hex-1-ene

¹A^'

C_s

1121

N₃P₃

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

1122

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1123

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1124

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1125

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1126

C₃H₂O₃

vinylene carbonate

1127

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1128

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1129

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1130

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1131

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1132

C₅H₆O

2H-Pyran

1133

C₅H₆O

2-methylfuran

¹A^'

C_s

1134

C₅H₆O

3-Methylfuran

¹A^'

C_s

1135

C₅H₆O

Pentadienal

1136

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1137

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1138

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1139

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1140

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1141

C₃H₇ONO

Propyl nitrite

¹A

C₁

1142

C₅H₈O

Cyclopentanone

¹A

C₂

1143

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1144

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1145

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1146

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1147

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1148

C₄F₂

difluorobutadiyne

1149

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1150

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1151

C₂ClF₃

Ethene, chlorotrifluoro-

1152

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1153

CFClCClF

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

¹A_G

C_2h

1154

CFClCFCl

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

¹A₁

C_2v

1155

C₂Br₄

tetrabromoethene

1156

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1157

SiF₅^-

silicon pentafluoride anion

1158

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1159

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1160

SF₅

Sulfur pentafluoride

²A₁

C_4v

1161

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1162

CHFClCHClF

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

¹A_G

C_i

1163

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1164

CHFClCHFCl

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

¹A

C₂

1165

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1166

CHCl₂CHCl₂

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

1167

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1168

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1169

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1170

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1171

C₄H₈O₂

Butanoic acid

¹A

C₁

1172

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1173

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1174

C₇H₁₄

cycloheptane

¹A

C₂

1175

CH(CN)₃

tricyanomethane

1176

HN=C=C(CN)₂

Dicyanoketenimine

1177

C₅H₄O₂

furfural

¹A^'

OCCO cis

1178

C₅H₄O₂

furfural

¹A^'

OCCO trans

1179

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1180

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1181

C₅H₈O₂

Acetylacetone

¹A

C₂

1182

C₇H₁₀

Norbornene

1183

C₆H₁₂O

Oxepane

1184

F₂CCCF₂

tetrafluoroallene

1185

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1186

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1187

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1188

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1189

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1190

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1191

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1192

C₈H₆

Calicene

¹A₁

C_2v

1193

C₈H₈

cubane

¹A_1G

O_h

1194

S₄N₄

Tetrasulfur tetranitride

1195

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1196

C₅H₉NO₂

Proline

¹A

C₁

1197

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1198

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1199

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1200

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1201

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1202

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1203

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1204

C₆H₄Cl₂

1,4-dichlorobenzene

1205

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1206

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1207

C(CN)₄

tetracyanomethane

¹A₁

T_d

1208

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1209

C₃F₆

hexafluoropropene

1210

C₈H₁₈O

1-Octanol

1211

C₁₀H₈

Azulene

¹A₁

C_2v

1212

C₁₀H₈

naphthalene

¹A_g

D_2h

1213

C₁₀H₁₀

bullvalene

1214

C₁₀H₂₂

Decane

¹A_G

C_2h

1215

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1216

C₄F₆

perfluorobutadiene

¹A

C₂

1217

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1218

C₁₂H₈

biphenylene

¹A_g

D_2h

1219

S₂F₁₀

disulphur decafluoride

1220

C₁₃H₁₀

Fluorene

1221

C₁₄H₁₄

Bibenzyl

¹A

C₂

1222

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1223

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1224

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1225

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1226

C₆₀

Buckminsterfullerene

¹A_G

I_h

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 hydride	kh
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	CaH	Calcium monohydride	cah
35	CaH⁺	Calcium monohydride cation	cah+
36	ZnH	Zinc monohydride	znh
37	CaH₂	Calcium Hydride	cah2
38	ZnH₂	Zinc hydride	znh2
39	B^-	Boron atom anion	b-
40	BH^-	boron monohydride anion	bh-
41	BH⁺	boron monohydride cation	bh+
42	AlH	aluminum monohydride	alh
43	AlH^-	aluminum monohydride anion	alh-
44	AlH⁺	aluminum monohydride cation	alh+
45	BH₂	boron dihydride	bh2
46	AlH₂	aluminum dihydride	alh2
47	AlH₂^-	aluminum dihydride anion	alh2-
48	AlH₂⁺	aluminum dihydride cation	alh2+
49	BH₃^-	boron trihydride anion	bh3-
50	AlH₃⁺	aluminum trihydride cation	alh3+
51	AlH₄^-	Aluminum tetrahydride anion	alh4-
52	C^-	Carbon atom anion	c-
53	Ti	Titanium atom	ti
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Sn	Tin atom	sn
57	Sn⁺	Tin cation	sn+
58	CH^-	methylidyne anion	ch-
59	CH⁺	Methylidyne cation	ch+
60	SiH₂^-	silicon dihydride anion	sih2-
61	SiH₂⁺	silicon dihydride cation	sih2+
62	SiH₃^-	Silyl anion	sih3-
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	SbH	Antimony monohydride	sbh
76	ND₂	Amidogen-d2	nd2
77	NH₂^-	amino anion	nh2-
78	PH₂	Phosphino radical	ph2
79	PH₂^-	Phosphino anion	ph2-
80	PH₂⁺	Phosphino cation	ph2+
81	AsH₂	Arsenic dihydride	ash2
82	ND₃	Ammonia-d3	nd3
83	SbH₃	Stibine	sbh3
84	O^-	Oxygen atom anion	o-
85	Cr	Chromium atom	cr
86	Te	Tellurium atom	te
87	Te⁺	Tellurium atom cation	te+
88	DO	Hydroxyl-d	od
89	DS	Mercapto-d	ds
90	TeH	Telluryl radical	teh
91	D₂O	Deuterium oxide	d2o
92	D₂S	Hydrogen sulfide-d2	d2s
93	H₂Te	Hydrogen Telluride	h2te
94	Mn	Manganese atom	mn
95	I	Iodine atom	iodine
96	I^-	Iodine atom anion	iodine-
97	I⁺	Iodine atom cation	iodine+
98	DF	Hydrofluoric acid-d	df
99	DCl	Hydrochloric acid-d	dcl
100	HI	Hydrogen iodide	hi
101	HI⁺	Hydrogen iodide cation	hi+
102	H₂F⁺	dihydrogen fluoride cation	h2f+
103	H₂I⁺	Iodonium	h2i+
104	Ne^-	Neon atom anion	ne-
105	Ar^-	Argon atom anion	ar-
106	Ar⁺	Argon atom cation	ar+
107	Fe	Iron atom	fe
108	Xe	Xenon atom	xe
109	NeH⁺	neon hydrogen cation	neh+
110	XeH⁺	Xenon, protonated	xeh+
111	Co	Cobalt atom	cobalt
112	Ni	Nickel atom	ni
113	Li₂^-	lithium diatomic anion	li2-
114	NaLi^-	lithium sodium anion	lina-
115	NaLi⁺	lithium sodium cation	lina+
116	LiK	Lithium Potassium	lik
117	NaK	Sodium Potassium	nak
118	NaK⁺	Sodium Potassium diatomic cation	nak+
119	K₂	Potassium diatomic	k2
120	Cu₂	Copper diatomic	cu2
121	Be₂^-	Beryllium diatomic anion	be2-
122	Be₂⁺	Beryllium diatomic cation	be2+
123	Mg₂^-	magnesium diatomic anion	mg2-
124	Mg₂⁺	magnesium diatomic cation	mg2+
125	Ca₂	Calcium diatomic	ca2
126	B₂^-	Boron diatomic anion	b2-
127	Al₂	Aluminum diatomic	al2
128	Al₂^-	aluminum diatomic anion	al2-
129	Al₂⁺	aluminum diatomic cation	al2+
130	CaC	Calcium monocarbide	cac
131	BC^-	boron monocarbide anion	bc-
132	BC⁺	boron monocarbide cation	bc+
133	C₂^-	carbon diatomic anion	c2-
134	SiC^-	silicon monocarbide anion	sic-
135	SiC⁺	silicon monocarbide cation	sic+
136	Si₂	Silicon diatomic	si2
137	Si₂^-	silcon diatomic anion	si2-
138	Si₂⁺	silcon diatomic cation	si2+
139	Ge₂	Germanium diatomic	ge2
140	C₂H⁺	Ethynyl cation	c2h+
141	ZnCH₂	Zinc methylene	znch2
142	CCH₂	vinylidene	vinylidene
143	CuCH₃	monomethyl copper	cuch3
144	ZnCH₃	Zinc monomethyl	znch3
145	CH₃CH	methylmethylene	ch3ch
146	CH₂SiH₂	silaethylene	ch2sih2
147	C₂H₅⁺	Ethyl cation	c2h5+
148	CH₃SiH₃	methyl silane	ch3sih3
149	GeH₃CH₃	methyl germane	geh3ch3
150	LiN⁺	Lithium Nitride cation	lin+
151	BeN^-	Beryllium mononitride anion	ben-
152	BN^-	boron nitride anion	bn-
153	AlN^-	aluminum mononitride anion	aln-
154	AlN⁺	aluminum mononitride cation	aln+
155	BN⁺	boron nitride cation	bn+
156	AlN	Aluminum nitride	aln
157	CN⁺	Cyano cation	cn+
158	CP	Carbon monophosphide	cp
159	CP^-	carbon monophosphide anion	cp-
160	CP⁺	carbon monophosphide cation	cp+
161	SiN	Silicon nitride	sin
162	SiN^-	silicon mononitride anion	sin-
163	SiN⁺	silicon mononitride cation	sin+
164	SiP^-	Silicon monophosphide anion	sip-
165	SiP⁺	Silicon monophosphide cation	sip+
166	TiN	Titanium mononitride	tin
167	PN^-	phosphorus nitride anion	pn-
168	PN⁺	phosphorus nitride cation	pn+
169	P₂^-	phosphorus diatomic anion	p2-
170	P₂⁺	phosphorus diatomic cation	p2+
171	SbN	Antimony nitride	sbn
172	As₂	Arsenic diatomic	as2
173	HNB	hydrogen nitrogen boron	hnb
174	HNC	hydrogen isocyanide	hnc
175	HCN^-	Hydrogen cyanide anion	hcn-
176	HCP	Phosphaethyne	hcp
177	NNH	Dinitrogen monohydride	nnh
178	HPO	Hydrogen phosphorus oxide	hpo
179	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
180	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
181	H₂CN⁺	hydrocyanonium cation	h2cn+
182	HCNH⁺	N-protonated HCN	hcnh+
183	P₂H₄	Diphosphine	p2h4
184	CH₃PH₂	Methyl phosphine	ch3ph2
185	CH₃NH₃⁺	protonated methylamine	ch3nh3+
186	LiO^-	lithium oxide anion	lio-
187	LiO⁺	lithium oxide cation	lio+
188	NaO^-	sodium oxide anion	nao-
189	NaO⁺	sodium oxide cation	nao+
190	KO	Potassium monoxide	ko
191	KO⁺	Potassium monoxide cation	ko+
192	CuO	Copper Monoxide	cuo
193	BeO^-	Beryllium monoxide anion	beo-
194	BeS	beryllium sulfide	bes
195	MgO	magnesium oxide	mgo
196	MgO^-	magnesium oxide anion	mgo-
197	MgO⁺	magnesium oxide cation	mgo+
198	CaO	Calcium monoxide	cao
199	MgS	magnesium sulfide	mgs
200	MgS^-	magnesium sulfide anion	mgs-
201	MgS⁺	magnesium sulfide cation	mgs+
202	CaS	Calcium sulfide	cas
203	ZnO	zinc monoxide	zno
204	ZnS	Zinc sulfide	zns
205	BeS^-	Beryllium monosulfide anion	bes-
206	BeS⁺	Beryllium monosulfide cation	bes+
207	BO^-	boron monoxide anion	bo-
208	AlO	Aluminum monoxide	alo
209	AlO^-	Aluminum monoxide anion	alo-
210	AlO⁺	aluminum monoxide cation	alo+
211	BS	boron sulfide	bs
212	BS^-	boron monosulfide anion	bs-
213	BS⁺	boron monosulfide cation	bs+
214	AlS	Aluminum sulfide	als
215	AlS^-	aluminum monosulfide anion	als-
216	AlS⁺	aluminum monosulfide cation	als+
217	BO⁺	boron monoxide cation	bo+
218	CS	carbon monosulfide	cs
219	CS^-	carbon monosulfide anion	cs-
220	CS⁺	carbon monosulfide cation	cs+
221	SiO^-	silicon monoxide anion	sio-
222	SiO⁺	silicon monoxide cation	sio+
223	SiS^-	silicon monosulfide anion	sis-
224	SiS⁺	silicon monosulfide cation	sis+
225	CSe^-	Carbon monoselenide anion	cse-
226	CSe⁺	Carbon monoselenide cation	cse+
227	NS⁺	nitrogen sulfide cation	ns+
228	PO^-	phosphorus monoxide anion	po-
229	PO⁺	phosphorus monoxide cation	po+
230	PS^-	phosphorus monosulfide anion	ps-
231	PS⁺	phosphorus monosulfide cation	ps+
232	AsO	Arsenic monoxide	aso
233	SO^-	sulfur monoxide anion	so-
234	S₂^-	sulfur diatomic anion	s2-
235	S₂⁺	sulfur diatomic cation	s2+
236	SeO^-	selenium monoxide anion	seo-
237	SeO⁺	selenium monoxide cation	seo+
238	SeS	Selenium monosulfide	ses
239	SeS^-	selenium monosulfide anion	ses-
240	SeS⁺	selenium monosulfide cation	ses+
241	TeO	Tellurium monoxide	teo
242	Se₂^-	selenium diatomic anion	se2-
243	Se₂⁺	selenium diatomic cation	se2+
244	Te₂	Tellurium diatomic	te2
245	NaOH	sodium hydroxide	naoh
246	KOH	Potassium hydroxide	koh
247	MgOH	magnesium hydroxide	mgoh
248	CaOH	Calcium monohydroxide	caoh
249	HCS	Thioformyl radical	hcs
250	HCS^-	Thioformyl anion	hcs-
251	HCS⁺	Thioformyl cation	hcs+
252	HNO^-	Nitrosyl hydride anion	hno-
253	HNS	Sulfur imide	hns
254	HNS^-	Sulfur imide anion	hns-
255	HO₂^-	Hydroperoxy anion	ho2-
256	CH₃O	Methoxy radical	ch3o
257	CH₃S	thiomethoxy	ch3s
258	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
259	CH₃SeH	Methane selenol	ch3seh
260	H₂ONH₃	Water Ammonia Dimer	h2onh3
261	LiCl^-	lithium chloride anion	licl-
262	LiCl⁺	lithium chloride cation	licl+
263	NaF^-	sodium fluoride anion	naf-
264	KF	Potassium Fluoride	kf
265	NaCl^-	sodium chloride anion	nacl-
266	NaCl⁺	sodium chloride cation	nacl+
267	KCl	Potassium Chloride	kcl
268	CuF	Copper monofluoride	cuf
269	LiBr^-	lithium bromide anion	libr-
270	LiBr⁺	lithium bromide cation	libr+
271	CuCl	Copper monochloride	cucl
272	NaBr	Sodium Bromide	nabr
273	NaBr^-	sodium bromide anion	nabr-
274	NaBr⁺	sodium bromide cation	nabr+
275	KBr	Potassium Bromide	kbr
276	LiI	Lithium Iodide	lii
277	NaI	Sodium Iodide	nai
278	KI	Potassium Iodide	ki
279	LiF^-	lithium fluoride anion	lif-
280	BeF	Beryllium monofluoride	bef
281	BeF⁺	Beryllium monofluoride cation	bef+
282	BeCl	beryllium monochloride	becl
283	MgF	Magnesium monofluoride	mgf
284	MgF^-	magnesium fluoride anion	mgf-
285	CaF	Calcium monofluoride	caf
286	MgCl	magnesium monochloride	mgcl
287	MgCl^-	magnesium monochloride anion	mgcl-
288	MgCl⁺	magnesium monochloride cation	mgcl+
289	CaCl	calcium monochloride	cacl
290	ZnF^-	Zinc monofluoride anion	znf-
291	ZnF⁺	Zinc monofluoride cation	znf+
292	ZnCl	Zinc monochloride	zncl
293	CaBr	Calcium monobromide	cabr
294	BeCl^-	beryllium monochloride anion	becl-
295	BeCl⁺	beryllium monochloride cation	becl+
296	BF^-	Boron monofluoride anion	bf-
297	BF⁺	Boron monofluoride cation	bf+
298	AlF^-	Aluminum monofluoride anion	alf-
299	AlF⁺	Aluminum monofluoride cation	alf+
300	BCl	boron monochloride	bcl
301	BCl^-	boron monochloride anion	bcl-
302	BCl⁺	boron monochloride cation	bcl+
303	AlCl^-	aluminum monochloride anion	alcl-
304	AlCl⁺	aluminum monochloride cation	alcl+
305	AlI	Aluminum monoiodide	ali
306	CF^-	carbon monofluoride anion	cf-
307	CF⁺	carbon monofluoride cation	cf+
308	CCl	carbon monochloride	ccl
309	CCl^-	carbon monochloride anion	ccl-
310	CCl⁺	carbon monochloride cation	ccl+
311	SiCl^-	silicon monochloride anion	sicl-
312	SiCl⁺	silicon monochloride cation	sicl+
313	NF	nitrogen fluoride	nf
314	NF^-	nitrogen monofluorine anion	nf-
315	NF⁺	nitrogen monofluoirde cation	nf+
316	NCl^-	nitrogen monochloride anion	ncl-
317	NCl⁺	nitrogen monochloride cation	ncl+
318	PF	phosphorus monofluoride	pf
319	PF^-	phosphorus monofluoride anion	pf-
320	PF⁺	phosphorus monofluoride cation	pf+
321	PCl	phosphorus chloride	pcl
322	PCl^-	phosphorus monochloride anion	pcl-
323	PCl⁺	phosphorus monochloride cation	pcl+
324	SbF	Antimony monofluoride	sbf
325	SbCl	Antimony monochloride	sbcl
326	FO^-	flourine oxide anion	fo-
327	FO⁺	fluorine monoxide cation	fo+
328	ClO^-	chlorine monoxide anion	clo-
329	SF^-	sulfur monofluoride anion	sf-
330	SCl^-	sulfur monochloride anion	scl-
331	IO	Iodine monoxide	io
332	ClF^-	clorine monofluoride anion	clf-
333	BrF^-	bromine fluoride anion	brf-
334	BrF⁺	bromine fluoride cation	brf+
335	BrCl^-	bromine chloride anion	brcl-
336	BrCl⁺	bromine chloride cation	brcl+
337	IF	Iodine monofluoride	if
338	ICl	Iodine monochloride	icl
339	IBr	Iodine monobromide	ibr
340	I₂	Iodine diatomic	i2
341	I₂⁺	Iodine diatomic cation	i2+
342	DOCl	Hypochlorous acid-d	docl
343	HOI	Hypoiodous acid	hoi
344	FHF	Hydrogen difluoride	fhf
345	FHF^-	Hydrogen difluoride anion	fhf-
346	NH₂F	monofluoroamine	nh2f
347	H₂F₂	Hydrogen fluoride dimer	h2f2
348	CH₃I	methyl iodide	ch3i
349	SiH₃I	Silyl Iodide	sih3i
350	Ne₂	Neon diatomic	ne2
351	C₃⁺	carbon trimer cation	c3+
352	C₃H₃	Propargyl radical	propargyl
353	C₃H₃^-	Propargyl anion	c3h3-
354	C₃H₃⁺	cyclopropenyl cation	cpr+
355	C₃H₃⁺	Propargyl cation	c3h3+
356	C₃H₅⁺	Allyl cation	allyl+
357	Zn(CH₃)₂	dimethyl zinc	dmz
358	SiH₂(CH₃)₂	dimethylsilane	dms
359	KCN	Potassium cyanide	kcn
360	CuCN	Copper cyanide	cucn
361	N₃^-	azide anion	n3-
362	HCNN	diazomethyl radical	hcnn
363	CH₂N₂	diazirine	ch2n2
364	CH₂NN	diazomethane	ch2nn
365	CH₃CN⁺	Acetonitrile cation	ch3cn+
366	CH₃NC	methyl isocyanide	ch3nc
367	NHCHNH₂	aminomethanimine	cn2h4
368	C₂H₅N	Aziridine	c2h5n
369	CH₂CHNH₂	aminoethene	aminoethene
370	CH₂NCH₃	N-methylmethanimine	nmm
371	NH₂BHNH₂	diaminoborane	nh2bhnh2
372	CH₃NHCH₃	Dimethylamine	ch3nhch3
373	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
374	CNO^-	fulminate	cno-
375	NCO^-	cyanate	nco-
376	SCN	thiocyanato radical	scn
377	SCN^-	thiocyanide anion	scn-
378	BO₂	Boron dioxide	bo2
379	BO₂^-	Boron dioxide anion	bo2-
380	BO₂⁺	Boron dioxide cation	bo2+
381	N₂O⁺	Nitrous oxide cation	n2o+
382	CO₂^-	Carbon dioxide anion	co2-
383	OCS⁺	Carbonyl sulfide cation	cos+
384	SiO₂	silicon dioxide	sio2
385	CS₂⁺	Carbon disulfide cation	cs2+
386	SCTe	Carbon sulfide Telluride	scte
387	NO₂^-	Nitrogen dioxide anion	no2-
388	PO₂	Phosphorus dioxide	po2
389	PO₂^-	Phosphorus dioxide anion	po2-
390	PO₂⁺	Phosphorus dioxide cation	po2+
391	O₃^-	Ozone anion	o3-
392	O₃⁺	Ozone cation	o3+
393	SO₂^-	Sulfur dioxide anion	so2-
394	SO₂⁺	Sulfur dioxide cation	so2+
395	S₃^-	Sulfur trimer anion	s3-
396	TeO₂	Tellurium Dioxide	teo2
397	CS₂H⁺	Carbon disulfide, protonated	cs2h+
398	HNCO	Isocyanic acid	hnco
399	HOCN	cyanic acid	hocn
400	HCO₂^-	formate anion	hco2-
401	HNNO	nitrosoazane	hnno
402	HOCO⁺	Hydrocarboxyl cation	hoco+
403	HNO₂	Nitrous acid	hno2
404	HNO₂⁺	nitrous acid cation	hno2+
405	CH₂CO⁺	Ketene cation	ch2co+
406	HCCOH	ethynol	hccoh
407	CH₂O₂	Dioxirane	diox
408	CH₂CHO	Vinyloxy radical	ch2cho
409	CH₃CO	Acetyl radical	ch3co
410	CH₃CO^-	Acetyl anion	ch3co-
411	CH₃CO⁺	acetyl cation	ch3co+
412	CH₂OOH	CH2OOH radical	ch2ooh
413	CH₃OO	methylperoxy radical	ch3oo
414	CH₃OO^-	methylperoxy anion	ch3oo-
415	CH₃OO⁺	methylperoxy cation	ch3oo+
416	CH₂CHOH	ethenol	ch2choh
417	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
418	CH₃OOH	Methyl peroxide	ch3ooh
419	H₂OH₂CO	water formaldehyde dimer	h2oh2co
420	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
421	CH₃CH₂O	Ethoxy radical	ethoxy
422	CH₃OCH₂	methoxymethyl radical	ch3och2
423	CH₃OHH₂O	methanol water dimer	ch3ohh2o
424	H₂OCH₃OH	water methanol dimer	h2och3oh
425	ZnF₂	Zinc difluoride	znf2
426	FCN	Cyanogen fluoride	fcn
427	ClCN	chlorocyanogen	clcn
428	ICN	Cyanogen iodide	icn
429	MgCl₂	Magnesium dichloride	mgcl2
430	CaCl₂	Calcium Chloride	cacl2
431	ZnCl₂	Zinc dichloride	zncl2
432	CaBr₂	Calcium dibromide	cabr2
433	CaF₂	Calcium difluoride	caf2
434	BrNO	Nitrosyl bromide	brno
435	INO	Nitrosyl iodide	ino
436	CF₂^-	Difluoromethylene anion	cf2-
437	CF₂⁺	Difluoromethylene cation	cf2+
438	CCl₂	dichloromethylene	ccl2
439	CCl₂^-	dichloromethylene anion	ccl2-
440	CCl₂⁺	dichloromethylene cation	ccl2+
441	SiCl₂	Dichlorosilylene	sicl2
442	FOO	Dioxygen monofluoride radical	foo
443	ClOO	chloroperoxy radical	cloo
444	ClOO⁺	chloroperoxy cation	cloo+
445	OClO⁺	Chlorine dioxide cation	oclo+
446	ClS₂	Sulfur chloride	cls2
447	NF₂	Difluoroamino radical	nf2
448	NF₂⁺	Difluoroamino cation	nf2+
449	F₂O	Difluorine monoxide	f2o
450	SF₂⁺	sulfur difluoride cation	sf2+
451	Cl₂O	Dichlorine monoxide	cl2o
452	BrOCl	Bromine hypochlorite	brocl
453	BrOBr	Bromine oxide	brobr
454	I₃^-	triiodide	i3-
455	HCCF⁺	fluoroacetylene cation	hccf+
456	HFCO	formyl fluoride	hfco
457	COHCl	Formyl chloride	cohcl
458	COHBr	Formyl bromide	cohbr
459	BHF₂	Difluoroborane	bhf2
460	BHCl₂	Borane, dichloro-	bhcl2
461	HOClO	Chlorous acid	hoclo
462	CH₂FCl	fluorochloromethane	ch2fcl
463	CH₂FI	fluoroiodomethane	ch2fi
464	CH₂ClI	chloroiodomethane	ch2cli
465	CH₂BrI	bromoiodomethane	ch2bri
466	CH₂I₂	Diiodomethane	ch2i2
467	CH₂CHF⁺	fluoroethene cation	ch2chf+
468	C₂H₃Cl	Ethene, chloro-	ch2chcl
469	C₂H₃Br	vinyl bromide	c2h3br
470	C₂H₃I	Vinyl iodide	c2h3i
471	CH₃OCl	methyl hypochlorite	ch3ocl
472	C₂H₅F	fluoroethane	c2h5f
473	CH₃CH₂Cl	Ethyl chloride	c2h5cl
474	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
475	C₂H₅I	Ethyl iodide	c2h5i
476	XeF₂	Xenon difluoride	xef2
477	C₄⁺	Carbon tetramer cation	c4+
478	C₂H₃CCH	1-Buten-3-yne	c2h3cch
479	H₂CCCCH₂	Butatriene	h2cccch2
480	C₄H₆	Cyclobutene	c822355
481	C₄H₆	Methylenecyclopropane	c6142730
482	CH₂CCHCH₃	1,2-Butadiene	butad12
483	CH₃CCCH₃	2-Butyne	c503173
484	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
485	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
486	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
487	B(CH₃)₃	trimethylborane	bme3
488	Al(CH₃)₃	trimethyl aluminum	tma
489	C(CH₃)₃	Tert-butyl radical	tbutyl
490	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
491	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
492	CH₃CH(CH₃)CH₃	Isobutane	isobutane
493	SiH(CH₃)₃	trimethylsilane	trimsi
494	C₂N₂⁺	Cyanogen cation	c2n2+
495	P₄	Phosphorus tetramer	p4
496	HCCCN	Cyanoacetylene	hcccn
497	C₃H₃N	acrylonitrile	ch2chcn
498	CH₅N₃	Guanidine	guanidine
499	C₃H₇N	Cyclopropylamine	cpram
500	C₃H₇N	Azetidine	azet

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-

Potassium hydride

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+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

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+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

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+

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

SbH₃

Stibine

sbh3

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-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

100

Hydrogen iodide

101

HI⁺

Hydrogen iodide cation

hi+

102

H₂F⁺

dihydrogen fluoride cation

h2f+

103

H₂I⁺

Iodonium

h2i+

104

Ne^-

Neon atom anion

ne-

105

Ar^-

Argon atom anion

ar-

106

Ar⁺

Argon atom cation

ar+

107

Iron atom

108

Xenon atom

109

NeH⁺

neon hydrogen cation

neh+

110

XeH⁺

Xenon, protonated

xeh+

111

Cobalt atom

cobalt

112

Nickel atom

113

Li₂^-

lithium diatomic anion

li2-

114

NaLi^-

lithium sodium anion

lina-

115

NaLi⁺

lithium sodium cation

lina+

116

LiK

Lithium Potassium

lik

117

NaK

Sodium Potassium

nak

118

NaK⁺

Sodium Potassium diatomic cation

nak+

119

K₂

Potassium diatomic

120

Cu₂

Copper diatomic

cu2

121

Be₂^-

Beryllium diatomic anion

be2-

122

Be₂⁺

Beryllium diatomic cation

be2+

123

Mg₂^-

magnesium diatomic anion

mg2-

124

Mg₂⁺

magnesium diatomic cation

mg2+

125

Ca₂

Calcium diatomic

ca2

126

B₂^-

Boron diatomic anion

b2-

127

Al₂

Aluminum diatomic

al2

128

Al₂^-

aluminum diatomic anion

al2-

129

Al₂⁺

aluminum diatomic cation

al2+

130

CaC

Calcium monocarbide

cac

131

BC^-

boron monocarbide anion

bc-

132

BC⁺

boron monocarbide cation

bc+

133

C₂^-

carbon diatomic anion

c2-

134

SiC^-

silicon monocarbide anion

sic-

135

SiC⁺

silicon monocarbide cation

sic+

136

Si₂

Silicon diatomic

si2

137

Si₂^-

silcon diatomic anion

si2-

138

Si₂⁺

silcon diatomic cation

si2+

139

Ge₂

Germanium diatomic

ge2

140

C₂H⁺

Ethynyl cation

c2h+

141

ZnCH₂

Zinc methylene

znch2

142

CCH₂

vinylidene

143

CuCH₃

monomethyl copper

cuch3

144

ZnCH₃

Zinc monomethyl

znch3

145

CH₃CH

methylmethylene

ch3ch

146

CH₂SiH₂

silaethylene

ch2sih2

147

C₂H₅⁺

Ethyl cation

c2h5+

148

CH₃SiH₃

methyl silane

ch3sih3

149

GeH₃CH₃

methyl germane

geh3ch3

150

LiN⁺

Lithium Nitride cation

lin+

151

BeN^-

Beryllium mononitride anion

ben-

152

BN^-

boron nitride anion

bn-

153

AlN^-

aluminum mononitride anion

aln-

154

AlN⁺

aluminum mononitride cation

aln+

155

BN⁺

boron nitride cation

bn+

156

AlN

Aluminum nitride

aln

157

CN⁺

Cyano cation

cn+

158

Carbon monophosphide

159

CP^-

carbon monophosphide anion

cp-

160

CP⁺

carbon monophosphide cation

cp+

161

SiN

Silicon nitride

sin

162

SiN^-

silicon mononitride anion

sin-

163

SiN⁺

silicon mononitride cation

sin+

164

SiP^-

Silicon monophosphide anion

sip-

165

SiP⁺

Silicon monophosphide cation

sip+

166

TiN

Titanium mononitride

tin

167

PN^-

phosphorus nitride anion

pn-

168

PN⁺

phosphorus nitride cation

pn+

169

P₂^-

phosphorus diatomic anion

p2-

170

P₂⁺

phosphorus diatomic cation

p2+

171

SbN

Antimony nitride

sbn

172

As₂

Arsenic diatomic

as2

173

HNB

hydrogen nitrogen boron

hnb

174

HNC

hydrogen isocyanide

hnc

175

HCN^-

Hydrogen cyanide anion

hcn-

176

HCP

Phosphaethyne

hcp

177

NNH

Dinitrogen monohydride

nnh

178

HPO

Hydrogen phosphorus oxide

hpo

179

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

180

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

181

H₂CN⁺

hydrocyanonium cation

h2cn+

182

HCNH⁺

N-protonated HCN

hcnh+

183

P₂H₄

Diphosphine

p2h4

184

CH₃PH₂

Methyl phosphine

ch3ph2

185

CH₃NH₃⁺

protonated methylamine

ch3nh3+

186

LiO^-

lithium oxide anion

lio-

187

LiO⁺

lithium oxide cation

lio+

188

NaO^-

sodium oxide anion

nao-

189

NaO⁺

sodium oxide cation

nao+

190

Potassium monoxide

191

KO⁺

Potassium monoxide cation

ko+

192

CuO

Copper Monoxide

cuo

193

BeO^-

Beryllium monoxide anion

beo-

194

BeS

beryllium sulfide

bes

195

MgO

magnesium oxide

mgo

196

MgO^-

magnesium oxide anion

mgo-

197

MgO⁺

magnesium oxide cation

mgo+

198

CaO

Calcium monoxide

cao

199

MgS

magnesium sulfide

mgs

200

MgS^-

magnesium sulfide anion

mgs-

201

MgS⁺

magnesium sulfide cation

mgs+

202

CaS

Calcium sulfide

cas

203

ZnO

zinc monoxide

zno

204

ZnS

Zinc sulfide

zns

205

BeS^-

Beryllium monosulfide anion

bes-

206

BeS⁺

Beryllium monosulfide cation

bes+

207

BO^-

boron monoxide anion

bo-

208

AlO

Aluminum monoxide

alo

209

AlO^-

Aluminum monoxide anion

alo-

210

AlO⁺

aluminum monoxide cation

alo+

211

boron sulfide

212

BS^-

boron monosulfide anion

bs-

213

BS⁺

boron monosulfide cation

bs+

214

AlS

Aluminum sulfide

als

215

AlS^-

aluminum monosulfide anion

als-

216

AlS⁺

aluminum monosulfide cation

als+

217

BO⁺

boron monoxide cation

bo+

218

carbon monosulfide

219

CS^-

carbon monosulfide anion

cs-

220

CS⁺

carbon monosulfide cation

cs+

221

SiO^-

silicon monoxide anion

sio-

222

SiO⁺

silicon monoxide cation

sio+

223

SiS^-

silicon monosulfide anion

sis-

224

SiS⁺

silicon monosulfide cation

sis+

225

CSe^-

Carbon monoselenide anion

cse-

226

CSe⁺

Carbon monoselenide cation

cse+

227

NS⁺

nitrogen sulfide cation

ns+

228

PO^-

phosphorus monoxide anion

po-

229

PO⁺

phosphorus monoxide cation

po+

230

PS^-

phosphorus monosulfide anion

ps-

231

PS⁺

phosphorus monosulfide cation

ps+

232

AsO

Arsenic monoxide

aso

233

SO^-

sulfur monoxide anion

so-

234

S₂^-

sulfur diatomic anion

s2-

235

S₂⁺

sulfur diatomic cation

s2+

236

SeO^-

selenium monoxide anion

seo-

237

SeO⁺

selenium monoxide cation

seo+

238

SeS

Selenium monosulfide

ses

239

SeS^-

selenium monosulfide anion

ses-

240

SeS⁺

selenium monosulfide cation

ses+

241

TeO

Tellurium monoxide

teo

242

Se₂^-

selenium diatomic anion

se2-

243

Se₂⁺

selenium diatomic cation

se2+

244

Te₂

Tellurium diatomic

te2

245

NaOH

sodium hydroxide

naoh

246

KOH

Potassium hydroxide

koh

247

MgOH

magnesium hydroxide

mgoh

248

CaOH

Calcium monohydroxide

caoh

249

HCS

Thioformyl radical

hcs

250

HCS^-

Thioformyl anion

hcs-

251

HCS⁺

Thioformyl cation

hcs+

252

HNO^-

Nitrosyl hydride anion

hno-

253

HNS

Sulfur imide

hns

254

HNS^-

Sulfur imide anion

hns-

255

HO₂^-

Hydroperoxy anion

ho2-

256

CH₃O

Methoxy radical

ch3o

257

CH₃S

thiomethoxy

ch3s

258

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

259

CH₃SeH

Methane selenol

ch3seh

260

H₂ONH₃

Water Ammonia Dimer

h2onh3

261

LiCl^-

lithium chloride anion

licl-

262

LiCl⁺

lithium chloride cation

licl+

263

NaF^-

sodium fluoride anion

naf-

264

Potassium Fluoride

265

NaCl^-

sodium chloride anion

nacl-

266

NaCl⁺

sodium chloride cation

nacl+

267

KCl

Potassium Chloride

kcl

268

CuF

Copper monofluoride

cuf

269

LiBr^-

lithium bromide anion

libr-

270

LiBr⁺

lithium bromide cation

libr+

271

CuCl

Copper monochloride

cucl

272

NaBr

Sodium Bromide

nabr

273

NaBr^-

sodium bromide anion

nabr-

274

NaBr⁺

sodium bromide cation

nabr+

275

KBr

Potassium Bromide

kbr

276

LiI

Lithium Iodide

lii

277

NaI

Sodium Iodide

nai

278

Potassium Iodide

279

LiF^-

lithium fluoride anion

lif-

280

BeF

Beryllium monofluoride

bef

281

BeF⁺

Beryllium monofluoride cation

bef+

282

BeCl

beryllium monochloride

becl

283

MgF

Magnesium monofluoride

mgf

284

MgF^-

magnesium fluoride anion

mgf-

285

CaF

Calcium monofluoride

caf

286

MgCl

magnesium monochloride

mgcl

287

MgCl^-

magnesium monochloride anion

mgcl-

288

MgCl⁺

magnesium monochloride cation

mgcl+

289

CaCl

calcium monochloride

cacl

290

ZnF^-

Zinc monofluoride anion

znf-

291

ZnF⁺

Zinc monofluoride cation

znf+

292

ZnCl

Zinc monochloride

zncl

293

CaBr

Calcium monobromide

cabr

294

BeCl^-

beryllium monochloride anion

becl-

295

BeCl⁺

beryllium monochloride cation

becl+

296

BF^-

Boron monofluoride anion

bf-

297

BF⁺

Boron monofluoride cation

bf+

298

AlF^-

Aluminum monofluoride anion

alf-

299

AlF⁺

Aluminum monofluoride cation

alf+

300

BCl

boron monochloride

bcl

301

BCl^-

boron monochloride anion

bcl-

302

BCl⁺

boron monochloride cation

bcl+

303

AlCl^-

aluminum monochloride anion

alcl-

304

AlCl⁺

aluminum monochloride cation

alcl+

305

AlI

Aluminum monoiodide

ali

306

CF^-

carbon monofluoride anion

cf-

307

CF⁺

carbon monofluoride cation

cf+

308

CCl

carbon monochloride

ccl

309

CCl^-

carbon monochloride anion

ccl-

310

CCl⁺

carbon monochloride cation

ccl+

311

SiCl^-

silicon monochloride anion

sicl-

312

SiCl⁺

silicon monochloride cation

sicl+

313

nitrogen fluoride

314

NF^-

nitrogen monofluorine anion

nf-

315

NF⁺

nitrogen monofluoirde cation

nf+

316

NCl^-

nitrogen monochloride anion

ncl-

317

NCl⁺

nitrogen monochloride cation

ncl+

318

phosphorus monofluoride

319

PF^-

phosphorus monofluoride anion

pf-

320

PF⁺

phosphorus monofluoride cation

pf+

321

PCl

phosphorus chloride

pcl

322

PCl^-

phosphorus monochloride anion

pcl-

323

PCl⁺

phosphorus monochloride cation

pcl+

324

SbF

Antimony monofluoride

sbf

325

SbCl

Antimony monochloride

sbcl

326

FO^-

flourine oxide anion

fo-

327

FO⁺

fluorine monoxide cation

fo+

328

ClO^-

chlorine monoxide anion

clo-

329

SF^-

sulfur monofluoride anion

sf-

330

SCl^-

sulfur monochloride anion

scl-

331

Iodine monoxide

332

ClF^-

clorine monofluoride anion

clf-

333

BrF^-

bromine fluoride anion

brf-

334

BrF⁺

bromine fluoride cation

brf+

335

BrCl^-

bromine chloride anion

brcl-

336

BrCl⁺

bromine chloride cation

brcl+

337

Iodine monofluoride

338

ICl

Iodine monochloride

icl

339

IBr

Iodine monobromide

ibr

340

I₂

Iodine diatomic

341

I₂⁺

Iodine diatomic cation

i2+

342

DOCl

Hypochlorous acid-d

docl

343

HOI

Hypoiodous acid

hoi

344

FHF

Hydrogen difluoride

fhf

345

FHF^-

Hydrogen difluoride anion

fhf-

346

NH₂F

monofluoroamine

nh2f

347

H₂F₂

Hydrogen fluoride dimer

h2f2

348

CH₃I

methyl iodide

ch3i

349

SiH₃I

Silyl Iodide

sih3i

350

Ne₂

Neon diatomic

ne2

351

C₃⁺

carbon trimer cation

c3+

352

C₃H₃

Propargyl radical

propargyl

353

C₃H₃^-

Propargyl anion

c3h3-

354

C₃H₃⁺

cyclopropenyl cation

cpr+

355

C₃H₃⁺

Propargyl cation

c3h3+

356

C₃H₅⁺

Allyl cation

allyl+

357

Zn(CH₃)₂

dimethyl zinc

dmz

358

SiH₂(CH₃)₂

dimethylsilane

dms

359

KCN

Potassium cyanide

kcn

360

CuCN

Copper cyanide

cucn

361

N₃^-

azide anion

n3-

362

HCNN

diazomethyl radical

hcnn

363

CH₂N₂

diazirine

ch2n2

364

CH₂NN

diazomethane

ch2nn

365

CH₃CN⁺

Acetonitrile cation

ch3cn+

366

CH₃NC

methyl isocyanide

ch3nc

367

NHCHNH₂

aminomethanimine

cn2h4

368

C₂H₅N

Aziridine

c2h5n

369

CH₂CHNH₂

aminoethene

370

CH₂NCH₃

N-methylmethanimine

nmm

371

NH₂BHNH₂

diaminoborane

nh2bhnh2

372

CH₃NHCH₃

Dimethylamine

ch3nhch3

373

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

374

CNO^-

fulminate

cno-

375

NCO^-

cyanate

nco-

376

SCN

thiocyanato radical

scn

377

SCN^-

thiocyanide anion

scn-

378

BO₂

Boron dioxide

bo2

379

BO₂^-

Boron dioxide anion

bo2-

380

BO₂⁺

Boron dioxide cation

bo2+

381

N₂O⁺

Nitrous oxide cation

n2o+

382

CO₂^-

Carbon dioxide anion

co2-

383

OCS⁺

Carbonyl sulfide cation

cos+

384

SiO₂

silicon dioxide

sio2

385

CS₂⁺

Carbon disulfide cation

cs2+

386

SCTe

Carbon sulfide Telluride

scte

387

NO₂^-

Nitrogen dioxide anion

no2-

388

PO₂

Phosphorus dioxide

po2

389

PO₂^-

Phosphorus dioxide anion

po2-

390

PO₂⁺

Phosphorus dioxide cation

po2+

391

O₃^-

Ozone anion

o3-

392

O₃⁺

Ozone cation

o3+

393

SO₂^-

Sulfur dioxide anion

so2-

394

SO₂⁺

Sulfur dioxide cation

so2+

395

S₃^-

Sulfur trimer anion

s3-

396

TeO₂

Tellurium Dioxide

teo2

397

CS₂H⁺

Carbon disulfide, protonated

cs2h+

398

HNCO

Isocyanic acid

hnco

399

HOCN

cyanic acid

hocn

400

HCO₂^-

formate anion

hco2-

401

HNNO

nitrosoazane

hnno

402

HOCO⁺

Hydrocarboxyl cation

hoco+

403

HNO₂

Nitrous acid

hno2

404

HNO₂⁺

nitrous acid cation

hno2+

405

CH₂CO⁺

Ketene cation

ch2co+

406

HCCOH

ethynol

hccoh

407

CH₂O₂

Dioxirane

diox

408

CH₂CHO

Vinyloxy radical

ch2cho

409

CH₃CO

Acetyl radical

ch3co

410

CH₃CO^-

Acetyl anion

ch3co-

411

CH₃CO⁺

acetyl cation

ch3co+

412

CH₂OOH

CH2OOH radical

ch2ooh

413

CH₃OO

methylperoxy radical

ch3oo

414

CH₃OO^-

methylperoxy anion

ch3oo-

415

CH₃OO⁺

methylperoxy cation

ch3oo+

416

CH₂CHOH

ethenol

ch2choh

417

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

418

CH₃OOH

Methyl peroxide

ch3ooh

419

H₂OH₂CO

water formaldehyde dimer

h2oh2co

420

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

421

CH₃CH₂O

Ethoxy radical

ethoxy

422

CH₃OCH₂

methoxymethyl radical

ch3och2

423

CH₃OHH₂O

methanol water dimer

ch3ohh2o

424

H₂OCH₃OH

water methanol dimer

h2och3oh

425

ZnF₂

Zinc difluoride

znf2

426

FCN

Cyanogen fluoride

fcn

427

ClCN

chlorocyanogen

clcn

428

ICN

Cyanogen iodide

icn

429

MgCl₂

Magnesium dichloride

mgcl2

430

CaCl₂

Calcium Chloride

cacl2

431

ZnCl₂

Zinc dichloride

zncl2

432

CaBr₂

Calcium dibromide

cabr2

433

CaF₂

Calcium difluoride

caf2

434

BrNO

Nitrosyl bromide

brno

435

INO

Nitrosyl iodide

ino

436

CF₂^-

Difluoromethylene anion

cf2-

437

CF₂⁺

Difluoromethylene cation

cf2+

438

CCl₂

dichloromethylene

ccl2

439

CCl₂^-

dichloromethylene anion

ccl2-

440

CCl₂⁺

dichloromethylene cation

ccl2+

441

SiCl₂

Dichlorosilylene

sicl2

442

FOO

Dioxygen monofluoride radical

foo

443

ClOO

chloroperoxy radical

cloo

444

ClOO⁺

chloroperoxy cation

cloo+

445

OClO⁺

Chlorine dioxide cation

oclo+

446

ClS₂

Sulfur chloride

cls2

447

NF₂

Difluoroamino radical

nf2

448

NF₂⁺

Difluoroamino cation

nf2+

449

F₂O

Difluorine monoxide

f2o

450

SF₂⁺

sulfur difluoride cation

sf2+

451

Cl₂O

Dichlorine monoxide

cl2o

452

BrOCl

Bromine hypochlorite

brocl

453

BrOBr

Bromine oxide

brobr

454

I₃^-

triiodide

i3-

455

HCCF⁺

fluoroacetylene cation

hccf+

456

HFCO

formyl fluoride

hfco

457

COHCl

Formyl chloride

cohcl

458

COHBr

Formyl bromide

cohbr

459

BHF₂

Difluoroborane

bhf2

460

BHCl₂

Borane, dichloro-

bhcl2

461

HOClO

Chlorous acid

hoclo

462

CH₂FCl

fluorochloromethane

ch2fcl

463

CH₂FI

fluoroiodomethane

ch2fi

464

CH₂ClI

chloroiodomethane

ch2cli

465

CH₂BrI

bromoiodomethane

ch2bri

466

CH₂I₂

Diiodomethane

ch2i2

467

CH₂CHF⁺

fluoroethene cation

ch2chf+

468

C₂H₃Cl

Ethene, chloro-

ch2chcl

469

C₂H₃Br

vinyl bromide

c2h3br

470

C₂H₃I

Vinyl iodide

c2h3i

471

CH₃OCl

methyl hypochlorite

ch3ocl

472

C₂H₅F

fluoroethane

c2h5f

473

CH₃CH₂Cl

Ethyl chloride

c2h5cl

474

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

475

C₂H₅I

Ethyl iodide

c2h5i

476

XeF₂

Xenon difluoride

xef2

477

C₄⁺

Carbon tetramer cation

c4+

478

C₂H₃CCH

1-Buten-3-yne

c2h3cch

479

H₂CCCCH₂

Butatriene

h2cccch2

480

C₄H₆

Cyclobutene

c822355

481

C₄H₆

Methylenecyclopropane

c6142730

482

CH₂CCHCH₃

1,2-Butadiene

butad12

483

CH₃CCCH₃

2-Butyne

c503173

484

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

485

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

486

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

487

B(CH₃)₃

trimethylborane

bme3

488

Al(CH₃)₃

trimethyl aluminum

tma

489

C(CH₃)₃

Tert-butyl radical

tbutyl

490

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

491

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

492

CH₃CH(CH₃)CH₃

Isobutane

isobutane

493

SiH(CH₃)₃

trimethylsilane

trimsi

494

C₂N₂⁺

Cyanogen cation

c2n2+

495

P₄

Phosphorus tetramer

496

HCCCN

Cyanoacetylene

hcccn

497

C₃H₃N

acrylonitrile

ch2chcn

498

CH₅N₃

Guanidine

guanidine

499

C₃H₇N

Cyclopropylamine

cpram

500

C₃H₇N

Azetidine

azet

501

C₂H₈N₂

Ethylenediamine

ethdiam

502

CH₃NHNHCH₃

dimethyl hydrazine

dmh

503

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

504

N(CH₃)₃

Trimethylamine

trimeam

505

As(CH₃)₃

trimethyl arsine

tmas

506

Li₂O₂

dilithium dioxide

li2o2

507

K₂O₂

dipotassium dioxide

k2o2

508

B₂O₂

Diboron dioxide

b2o2

509

CO₃^--

carbonate

co3--

510

NO₃

Nitrogen trioxide

no3

511

SO₃^-

Sulfur trioxide anion

so3-

512

SO₃⁺

Sulfur trioxide cation

so3+

513

TeO₃

Tellurium trioxide

teo3

514

HCO₃^-

bicarbonate anion

hco3-

515

HSO₃

Hydroxysulfonyl radical

hso3

516

C₂H₂CO

cyclopropenone

c2h2co

517

HCCCHO

2-propynal

hcccho

518

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

519

H₂CO₃

Carbonic acid

h2co3

520

H₂CS₃

thiocarbonic acid

h2cs3

521

CH₃COO^-

acetate anion

ch3coo-

522

CH₃ONO

Methyl nitrite

ch3ono

523

H₃BO₃

Boric acid

h3bo3

524

C₃H₄O

2-Propyn-1-ol

c107197

525

C₃H₄O

allenol

c9000071

526

C₃H₄O

Cyclopropanone

cpone

527

C₃H₄O

Methylketene

c6004440

528

NH₂CONH₂⁺

Urea cation

urea+

529

NH₂CSNH₂

Thiourea

thiourea

530

C₂H₄O₂

1,3-dioxetane

c2h4o2

531

CH₃COOH

Acetic acid

ch3cooh

532

CH₃OCHO

methyl formate

ch3ocho

533

CHOCH₂OH

hydroxy acetaldehyde

haa

534

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

535

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

536

HCOOHH₂O

Formic acid water dimer

hcoohh2o

537

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

538

CH₃CONH₂

Acetamide

acetamide

539

C₂H₅OO

ethylperoxy radical

c2h5oo

540

C₃H₆O

Propylene oxide

prox

541

C₃H₆S

Thietane

thietane

542

C₃H₆S

Thiirane, methyl-

methiirane

543

C₂H₆O₂

1,2-Ethanediol

ethdiol

544

CH₃OOCH₃

dimethylperoxide

dmp

545

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

546

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

547

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

548

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

549

C₃H₇SH

1-Propanethiol

prsh

550

CH₃CHSHCH₃

2-Propanethiol

isoprsh

551

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

552

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

553

Na₂F₂

Sodium Fluoride Dimer

na2f2

554

Na₂Cl₂

Disodium dichloride

na2cl2

555

C₂F₂

difluoroacetylene

c2f2

556

C₂Cl₂

dichloroacetylene

c2cl2

557

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

558

ClNO₂

Nitryl chloride

clno2

559

BrONO

Bromine nitrite

brono

560

N₂F₂

(Z)-Difluorodiazene

n2f2_z

561

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

562

COFCl

Carbonic chloride fluoride

cofcl

563

CCl₂O

Phosgene

cl2co

564

COBr₂

Carbonic dibromide

cobr2

565

BF₃^-

Borane, trifluoro- anion

bf3-

566

AlF₂Cl

Aluminum chloride difluoride

alclf2

567

AlFCl₂

Aluminum dichloride fluoride

alcl2f

568

AlCl₃

Aluminum trichloride

alcl3

569

AlBr₃

Aluminum Bromide

albr3

570

ClO₃

Chlorine trioxide

clo3

571

ClO₃^-

chlorate anion

clo3-

572

BrO₃^-

Bromate anion

bro3-

573

CF₃

Trifluoromethyl radical

cf3

574

CCl₃

Trichloromethyl radical

ccl3

575

CCl₃^-

Trichloromethyl anion

ccl3-

576

CCl₃⁺

Trichloromethyl cation

ccl3+

577

SiCl₃

trichlorosilyl radical

sicl3

578

SiCl₃⁺

trichlorosilyl cation

sicl3+

579

FOOF

Perfluoroperoxide

foof

580

FSSF

Difluorodisulfane

fssf

581

S₂F₂

Thio-thionyl fluoride

s2f2

582

SOCl₂

thionyl chloride

socl2

583

SeOCl₂

selenium oxychloride

seocl2

584

NF₃^-

Nitrogen trifluoride anion

nf3-

585

NF₃⁺

Nitrogen trifluoride cation

nf3+

586

PF₃

Phosphorus trifluoride

pf3

587

AsF₃

Arsenic trifluoride

asf3

588

PCl₃

Phosphorus trichloride

pcl3

589

SbF₃

Antimony Trifluoride

sbf3

590

SbCl₃

Antimony Trichloride

sbcl3

591

AsBr₃

Arsenic tribromide

asbr3

592

NI₃

Nitrogen triiodide

ni3

593

PI₃

Phosphorus triiodide

pi3

594

ClSSCl

Disulfur dichloride

s2cl2

595

BrF₃

Bromine trifluoride

brf3

596

IF₃

iodone trifluoride

if3

597

CHF₂Cl

difluorochloromethane

chf2cl

598

CHFCl₂

fluorodichloromethane

chfcl2

599

SiHCl₃

Trichlorosilane

sihcl3

600

CHF₂I

difluoroiodomethane

chf2i

601

CHFClI

fluorochloroiodomethane

chfcli

602

CHCl₂I

dichloroiodomethane

chcl2i

603

CHClBr₂

Methane, dibromochloro-

chclbr2

604

CHBr₃

bromoform

chbr3

605

CHI₃

Iodoform

chi3

606

C₂H₂F₂

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

c2h2f2e

607

C₂H₂F₂

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

c2h2f2z

608

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

609

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

610

CHClCHCl

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

chclchcle

611

CHClCHCl

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

chclchclz

612

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

613

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

614

CH₃COF

Acetyl fluoride

ch3cof

615

CH₂ClCHO

chloroacetaldehyde

ch2clcho

616

CH₃COCl

Acetyl Chloride

ch3cocl

617

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

618

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

619

CH₂CFCH₃

2-fluoropropene

2fpro

620

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

621

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

622

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

623

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

624

CH₃CH₂CH₂Br

n-propyl bromide

prbr

625

CH₃CHBrCH₃

i-propyl bromide

iprbr

626

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

627

C₅H₅^-

cylopentadienyl anion

c5h5-

628

C₅H₆

1,3-Cyclopentadiene

c542927

629

C₅H₆

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

c78808

630

C₅H₆

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

c2004695

631

C₅H₆

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

c1574409

632

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

633

C₅H₆

Cyclopropylacetylene

c6746947

634

C₅H₇

1,3-pentadienyl radical

pdyl

635

C₅H₇

cyclopentenyl radical

cpyl

636

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

637

C₅H₈

1,2-Pentadiene

c591957

638

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

639

C₅H₈

1,3-Pentadiene, (E)-

c2004708

640

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

641

C₅H₈

1,4-Pentadiene

c591935

642

C₅H₈

1-pentyne

a1pentyne

643

C₅H₈

2,3-Pentadiene

c591968

644

C₅H₈

Cyclobutane, methylene-

c1120565

645

C₅H₈

Cyclopentene

c142290

646

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

647

C₅H₁₀

1-Butene, 2-methyl-

c563462

648

C₅H₁₀

2-Butene, 2-methyl-

c513359

649

C₅H₁₀

2-Pentene, (E)-

c646048

650

C₅H₁₀

2-Pentene, (Z)-

c627203

651

C₅H₁₀

Cyclopentane

c287923

652

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

653

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

654

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

655

C₅H₁₂

Butane, 2-methyl-

buta2

656

C₅H₁₂

Pentane

pentane

657

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

658

Si(CH₃)₄

tetramethylsilane

tms

659

N₂O₃

Dinitrogen trioxide

n2o3

660

C₃H₂N₂

Malononitrile

c3h2n2

661

C₂H₃N₃

1H-1,2,4-Triazole

c288880

662

C₃H₄N₂

1H-Pyrazole

1hpyraz

663

C₄H₅N

(E)-2-Butenenitrile

c627269

664

C₄H₅N

(Z)-2-Butenenitrile

c1190767

665

C₄H₅N

2H-pyrrole

pyrrole2

666

C₄H₅N

3H-pyrrole

pyrrole3

667

C₄H₅N

Cyclopropanecarbonitrile

c5500210

668

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

669

C₃H₆N₂

3-Aminopropionitrile

c151188

670

C₅H₈

Bicyclo[2.1.0]pentane

c185944

671

C₅H₈

Spiropentane

c157404

672

C₄H₉N

Cyclobutylamine

cbam

673

C₄H₉N

Pyrrolidine

pyrrolidine

674

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

675

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

676

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

677

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

678

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

679

C₃O₂⁺

Carbon suboxide cation

c3o2+

680

CaCO₃

Calcium Carbonate

caco3

681

PO₄^---

phosphate

po4---

682

SO₄^--

sulfate

so4--

683

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

684

CHOCOOH

oxo acetic acid

oaa

685

H₂SO₄

Sulfuric acid

h2so4

686

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

687

CH₃NO₃

Methyl nitrate

ch3no3

688

H₃PO₄

Phosphoric Acid

h3po4

689

C₄H₄O⁺

Furan cation

furan+

690

C₄H₄S

Thiophene

furans

691

C₃H₄O₂

β–Propiolactone

beta

692

C₃H₄O₂

2-Propenoic acid

propenoic2

693

C₃H₄O₂

propanedial

694

C₃H₄O₂

propenalol

695

C₂H₄O₃

trioxolane124

triox

696

HOCH₂COOH

Hydroxyacetic acid

hac

697

CH₂CHCONH₂

Acrylamide

c79061

698

CH₅N₃S

Hydrazinecarbothioamide

c79196

699

H₂NCH₂COOH

Glycine

glycine

700

C₄H₆O

cis-2-butenal

butenal2c

701

C₄H₆O

Cyclobutanone

cbutone

702

C₄H₆O

Furan, 2,3-dihydro-

furan23h

703

C₄H₆O

Furan, 2,5-dihydro-

furan25h

704

CHOCHCHCH₃

2-Butenal

butenal2

705

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

706

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

707

C₂H₆N₂O

Urea, methyl-

c598505

708

C₃H₆O₂

1,3-Dioxolane

dioxolane

709

CH₃COOCH₃

methyl acetate

aame

710

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

711

C₃H₇NO

dimethylformamide

dmf

712

C₃H₇NO

Propanamide

propanam

713

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

714

C₄H₈O

Cyclobutanol

c2919235

715

C₄H₈O

Furan, tetrahydro-

thf

716

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

717

CH₃COCH₂CH₃

2-Butanone

buta2one

718

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

719

CHOCH₂CH₂CH₃

Butanal

butanal

720

C₃H₈O₂

1,3-Propanediol

c504632

721

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

722

C₃H₈O₂

Methane, dimethoxy-

c109875

723

C₃H₈O₂

Propylene glycol

c57556

724

C₃H₈S₂

1,3-Propanedithiol

c109808

725

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

726

C₄H₁₀O

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

butanol2

727

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

728

C₄H₁₀O

Propane, 2-methoxy-

c598538

729

C₄H₁₀O⁺

1-Butanol cation

butanol1+

730

C₂H₅SC₂H₅

Diethyl sulfide

etset

731

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

732

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

733

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

734

FNO₃

Fluorine nitrate

fno3

735

ClONO₂

Chlorine nitrate

clono2

736

TiCl₄

Titanium tetrachloride

ticl4

737

ClO₄^-

perchlorate anion

clo4-

738

BF₄^-

tetrafluoroboron anion

bf4-

739

ClFO₃

Perchloryl fluoride

clfo3

740

SO₂F₂

Sulfuryl fluoride

so2f2

741

SO₂Cl₂

Sulfuryl chloride

so2cl2

742

F₃NO

Nitrogen trifluoride oxide

f3no

743

F₃PO

Phosphoryl fluoride

pf3o

744

Cl₃PO

Phosphoryl chloride

pcl3o

745

CF₄

Carbon tetrafluoride

cf4

746

SiF₄

Silicon tetrafluoride

sif4

747

CFCl₃

Trichloromonofluoromethane

cfcl3

748

CCl₄⁺

Carbon tetrachloride cation

ccl4+

749

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

750

SiCl₄

Silane, tetrachloro-

sicl4

751

CF₃I

trifluoroiodomethane

cf3i

752

CBrCl₃

Methane, bromotrichloro-

cbrcl3

753

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

754

GeCl₄

Germanium Tetrachloride

gecl4

755

CCl₃I

trichloroiodomethane

ccl3i

756

CFClBrI

fluorochlorobromoiodomethane

cfclbri

757

CF₂I₂

difluorodiiodomethane

cf2i2

758

CBr₄

Carbon tetrabromide

cbr4

759

CCl₂I₂

dichlorodiiodomethane

ccl2i2

760

CBr₃I

tribromoiododmethane

cbr3i

761

CI₄

tetraiodomethane

ci4

762

SiI₄

silicon tetraiodide

sii4

763

C₂HF₃

Trifluoroethylene

c2hf3

764

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

765

CHClCCl₂

Trichloroethylene

chclccl2

766

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

767

HSO₃F

Fluorosulfonic acid

hso3f

768

CHClCCHCl

1,3-dichloroallene

chclcchcl

769

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

770

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

771

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

772

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

773

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

774

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

775

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

776

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

777

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

778

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

779

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

780

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

781

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

782

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

783

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

784

CH₃CClCHCH₃

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

bute2cl2e

785

CH₃CClCHCH₃

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

bute2cl2z

786

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

787

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

788

C₄H₉F

1-fluorobutane

butaf1

789

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

790

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

791

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

792

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

793

XeF₄

Xenon tetrafluoride

xef4

794

C₆H₄

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

c6h4e

795

C₆H₄

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

c6h4z

796

C₆H₄

Benzyne

benzyne

797

C₆H₅

phenyl

798

C₆H₆

2,4-Hexadiyne

hexadiyne

799

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

800

C₆H₆⁺

Benzene cation

c6h6+

801

C₆H₈

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

c821078

802

C₆H₈

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

hexatri135

803

C₆H₈

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

hetr234c

804

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

805

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

806

C₆H₈

3-Methylenecyclopentene

c930267

807

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

808

C₆H₈

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

c30830207

809

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

810

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

811

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

812

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

813

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

814

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

815

C₆H₁₀

1-Hexyne

hexyne1

816

C₆H₁₀

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

hexdi24ee

817

C₆H₁₀

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

hexdi24ez

818

C₆H₁₀

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

hexdi24zz

819

C₆H₁₀

2-Hexyne

c764352

820

C₆H₁₀

cyclohexene

821

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

822

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

823

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

824

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

825

C₆H₁₂

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

dmcb12t

826

C₆H₁₂

(E)-2-Hexene

e2hexene

827

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

828

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

829

C₆H₁₂

(Z)-hex-2-ene

z2hexene

830

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

831

C₆H₁₂

3-methylenepentane

c760214

832

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

833

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

834

C₆H₁₂

Cyclohexane

cyclohexane

835

C₆H₁₂

Cyclopentane, methyl-

c96377

836

C₆H₁₂

Ethylcyclobutane

c4806615

837

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

838

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

839

C₆H₁₄

Hexane

hexane

840

C₆H₁₄

Pentane, 2-methyl-

penta2

841

C₆H₁₄

Pentane, 3-methyl-

penta3

842

C₄N₂

2-Butynedinitrile

c4n2

843

C₂H₂N₄

sym-tetrazine

ttz

844

C₃H₃N₃

1,3,5-Triazine

triazine135

845

CH₃N₅

5-Aminotetrazole

c4418615

846

C₄H₄N₂

1,3-Diazine

diazine13

847

C₄H₄N₂

Pyrazine

pyrazine

848

C₄H₄N₂

Pyridazine

pyridazine

849

C₄H₄N₂

Succinonitrile

c110612

850

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

851

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

852

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

853

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

854

C₅H₅N

E-2,4-pentadienenitrile

bdcn

855

C₅H₅N

Pyridine

pyridine

856

B₃N₃H₆

borazine

857

C₆H₆

Fulvene

fulvene

858

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

859

C₅H₇N

(E)-2-Pentenenitrile

c26294984

860

C₅H₇N

(E)-3-Pentenenitrile

c16529661

861

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

862

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

863

C₅H₇N

Cyclobutanecarbonitrile

c4426113

864

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

865

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

866

C₅H₉N

Pentanenitrile

c110598

867

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

868

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

869

C₅H₁₁N

Cyclopentanamine

cypentam

870

C₅H₁₁N

Piperidine

piper

871

C₄H₁₂N₂

1,2-Butanediamine

c4426486

872

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

873

Li₂CO₃

Lithium Carbonate

li2co3

874

C₂O₄^--

oxalate anion

c2o4

875

N₂O₄

Dinitrogen tetroxide

n2o4

876

C₂H₃NO₃

Oxamic acid

oxamic

877

C₄H₄O₂

2(5H)-Furanone

furanone

878

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

879

C₂H₄N₂O₂

Oxalamide

oxalamide

880

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

881

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

882

C₄H₅NO

3-Methylisoxazole

isox3m

883

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

884

C₄H₅NS

4-Methylthiazole

c693958

885

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

886

C₅H₆S

Thiophene, 2-methyl-

c554143

887

C₅H₆S

Thiophene, 3-methyl-

c616444

888

C₄H₆O₂

2,3-Butanedione

c431038

889

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

890

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

891

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

892

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

893

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

894

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

895

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

896

C₄H₆OS

Vinyl sulfoxide

c1115157

897

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

898

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

899

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

900

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

901

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

902

C₄H₇NO

2-Pyrrolidinone

c616455

903

C₄H₇NO

Methacrylamide

c79390

904

C₄H₇NO

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

c1120645

905

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

906

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

907

CH₃CH(NH₂)COOH

Alanine

alanine

908

CH₃NHCH₂COOH

Sarcosine

sarcosine

909

NH₂CH₂CH₂COOH

β–alanine

betaalanine

910

NH₂COOC₂H₅

Urethane

urethane

911

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

912

C₅H₈O

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

c1487156

913

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

914

NH₂CONHC₂H₅

Urea, ethyl-

c625525

915

C₄H₈O₂

1,3-Dioxane

dioxan13

916

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

917

C₄H₈O₂

1,4-Dioxane

dioxan14

918

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

919

C₄H₈OS

s-Ethyl thioacetate

c625605

920

C₃H₈O₃

1,2,3-Propanetriol

glycerin

921

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

922

C₄H₉NO

Butanamide

c541355

923

C₄H₉NO

Propanamide, 2-methyl-

c563837

924

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

925

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

926

C₅H₁₀O

2-Pentanone

mpk

927

C₅H₁₀O

Cyclopentanol

c96413

928

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

929

C₅H₁₀O

Pentanal

pal

930

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

931

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

932

C₅H₁₀S

Cyclopentanethiol

c1679078

933

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

934

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

935

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

936

C₄H₁₀O₂

1,3-Butanediol

budiol13

937

C₄H₁₀O₂

1,4-Butanediol

budiol14

938

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

939

C₄H₁₀OS

Diethyl sulfoxide

c70291

940

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

941

C₄H₁₁NO

Diethylhydroxylamine

c3710847

942

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

943

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

944

C₅H₁₂O

1-Pentanol

pentanol1

945

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

946

C₅H₁₂O

2-Pentanol

peol2

947

C₅H₁₂O

3-Pentanol

pentan3ol

948

C₅H₁₂O

Butane, 1-methoxy-

meobu

949

C₅H₁₂O

Propane, 1-ethoxy-

proet

950

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

951

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

952

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

953

C₅H₁₂S

1-Pentanethiol

c110667

954

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

955

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

956

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

957

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

958

C₅H₁₂S

Ethyl propyl sulfide

c4110503

959

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

960

C₅H₁₂S

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

c6163640

961

CF₃CN

Acetonitrile, trifluoro-

cf3cn

962

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

963

B₂F₄

Diboron tetrafluoride

b2f4

964

C₂F₄

Tetrafluoroethylene

c2f4

965

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

966

C₂FCl₃

fluorotrichloroethene

c2fcl3

967

C₂Cl₄

Tetrachloroethylene

c2cl4

968

AsF₅

Arsenic pentafluoride

asf5

969

PCl₅

Phosphorus pentachloride

pcl5

970

SbCl₅

Antimony pentachloride

sbcl5

971

BrF₅

bromine pentafluoride

brf5

972

ClF₅

chlorinepentafluoride

clf5

973

IF₅

pentafluoroiodine

if5

974

CF₃CHO

trifluoroacetaldehyde

cf3cho

975

CCl₃CHO

trichloroacetaldehyde

ccl3cho

976

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

977

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

978

CF₃COOH

trifluoroacetic acid

cf3cooh

979

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

980

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

981

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

982

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

983

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

984

C₄H₈Cl₂

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

c2211678

985

C₄H₈Cl₂

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

c4028562

986

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

987

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

988

C₆H₅CH₂

benzyl radical

benzyl

989

C₆H₅CH₃

toluene

990

C₇H₈

cycloheptatriene

cht

991

C₇H₈

Norbornadiene

norbor

992

C₇H₈

Quadricyclane

qucy

993

C₇H₁₂

Norbornane

nor

994

C₇H₁₆

2-methylhexane

2mhex

995

C₇H₁₆

3-methylhexane

hex3m

996

C₇H₁₆

heptane

997

C₆H₇N

2-Methylpyridine

998

C₆H₅NH₂

aniline

999

C₆H₁₃N

2-Methylpiperidine

pip2m

1000

C₆H₁₃N

cyclohexanamine

cham

1001

C₆H₁₅N

triethylamine

tea

1002

N₂O₅

Dinitrogen pentoxide

n2o5

1003

C₄H₂O₃

Maleic Anhydride

malan

1004

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1005

C₆H₅O

phenoxy radical

phenoxy

1006

C₅H₅NO

2(1H)-Pyridinone

c72762006

1007

C₅H₅NO

2(3H)-Pyridinone

c9000048

1008

C₅H₅NO

2(5H)-Pyridinone

c9000037

1009

C₅H₅NO

2-Pyridinol

c109104

1010

C₅H₅NO

3(2H)-Pyridinone

c9000004

1011

C₅H₅NO

3(4H)-Pyridinone

c9000026

1012

C₅H₅NO

3(6H)-Pyridinone

c9000015

1013

C₅H₅NO

3-Pyridinol

c109002

1014

C₅H₅NO

4(1H)-Pryidinone

c9000060

1015

C₅H₅NO

4(3H)-Pryidinone

c9000059

1016

C₅H₅NO

4-Pyridinol

c626642

1017

C₆H₅OH

phenol

1018

C₆H₆O

2,4-Cyclohexadienone

c24599573

1019

C₆H₅SH

Benzenethiol

phsh

1020

C₄H₈O₂S

Sulfolane

sulfolane

1021

CH(C₂H₃)₃

trivinyl methane

tvm

1022

C₆H₁₀O

cyclohexanone

chexo

1023

C₆H₁₂O

hexanal

c6h12o

1024

C₃H₇OC₃H₇

di-n-propyl ether

propr

1025

CF₃COF

trifluoroacetyl fluoride

cf3cof

1026

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1027

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1028

CF₃CHCl₂

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

cf3chcl2

1029

CHCl₂CClF₂

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

chcl2cclf2

1030

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1031

C₆H₅F

Fluorobenzene

bzf

1032

C₆H₅Cl

chlorobenzene

bzcl

1033

C₆H₅Br

bromobenzene

bzbr

1034

C₆H₅CCH

phenylacetylene

phac

1035

C₈H₆

benzocyclobutadiene

bcbd

1036

C₈H₆

Pentalene

pentalene

1037

C₆H₅CHCH₂

Styrene

styrene

1038

C₈H₈

cyclooctatetraene

cot

1039

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1040

CH₃C₆H₄CH₃

meta-xylene

mxylene

1041

CH₃C₆H₄CH₃

paraxylene

pxylene

1042

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1043

C₈H₁₆

cyclooctane

cyclooct

1044

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1045

C₈H₁₈

Octane

c8h18

1046

C₆H₅CN

phenyl cyanide

phcn

1047

C₆H₁₂N₂

Triethylenediamine

ted

1048

C₄O₄^--

squarate dianion

c4o4--

1049

S₈

Octasulfur

1050

C₆H₄O₂

parabenzoquinone

pbq

1051

C₄H₄N₂O₂

Uracil

uracil

1052

C₆H₅OCH₃

Anisole

anisole

1053

C₆H₁₂O₂

Methyl pivalate

c598981

1054

C₆H₁₂O₂

Hexanoic acid

hexa

1055

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1056

CF₂ClCF₂Cl

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

cf2clcf2cl

1057

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1058

CF₂ClCFCl₂

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

cf2clcfcl2

1059

CF₃CCl₃

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

cf3ccl3

1060

C₂F₆

hexafluoroethane

c2f6

1061

IF₇

Iodine heptafluoride

if7

1062

C₆H₄F₂

metadifluorobenzene

mdfb

1063

C₆H₄F₂

orthodifluorobenzene

odfb

1064

C₉H₈

Indene

indene

1065

C₉H₈

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

snt

1066

C₉H₂₀

Nonane

nonane

1067

C₅H₄N₄

purine

1068

C₈H₇N

Indole

indole

1069

C₆H₅NO₂

Nitrobenzene

c6h5no2

1070

C₆H₅COOH

benzoic acid

benzo

1071

CH₃COC₆H₅

acetophenone

acph

1072

C₃Cl₃N₃

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

c3cl3n3

1073

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1074

C₁₀H₁₆

adamantane

1075

C₆N₄

Tetracyanoethylene

tcne

1076

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1077

C₃F₈

perfluoropropane

c3f8

1078

Fe(CO)₅

Iron pentacarbonyl

ipc

1079

Fe(C₅H₅)₂

ferrocene

fecp2

1080

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1081

C₁₂H₈

Acenaphthylene

acenaph

1082

C₁₂H₁₀

biphenyl

1083

C₁₂H₁₀

Heptalene

heptalene

1084

C₆H₁₂O₆

Inositol

inositol

1085

C₆F₆

hexafluorobenzene

c6f6

1086

C₁₄H₁₀

Anthracene

anth

1087

C₁₄H₁₀

Phenanthrene

phenanthrene

1088

C₁₆H₁₀

Pyrene

pyrene

1089

C₁₈H₁₂

Tetracene

tetracene

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