CCCBDB List of Species with completed calculations

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List of which calculations are completed at PBEPBEultrafine /cc-pVDZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	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	CaH	Calcium monohydride	²Σ	C_∞v
27	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
28	TiH	Titanium monohydride	⁴Φ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	ScH	Scandium monohydride	¹Σ	C_∞v
50	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
51	GaH	Gallium monohydride	¹Σ	C_∞v
52	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
53	BH₂^-	boron dihydride anion	³B₁	C_2v
54	BH₂^-	boron dihydride anion	¹A₁	C_2v
55	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
56	BH₃	boron trihydride	¹A₁^'	D_3h
57	BH₃⁺	boron trihydride cation	²B₂	C_2v
58	BH₃⁺	boron trihydride cation		C_2v
59	AlH₃	aluminum trihydride	¹A₁^'	D_3h
60	AlH₃^-	aluminum trihydride anion		C_3v
61	ScH₃	Scandium trihydride	¹A₁^'	D_3h
62	ScH₃	Scandium trihydride	¹A₁	C_3v
63	GaH₃	Gallium trihydride	¹A₁^'	D_3h
64	BH₄	borohydride	²B₂	C_2v
65	BH₄^-	borohydride anion	¹A₁	T_d
66	C	Carbon atom	³P₀	K_h
67	C	Carbon atom	³P₁	K_h
68	C^-	Carbon atom anion	²D	K_h
69	C⁺	Carbon atom cation	²P	K_h
70	Si	Silicon atom	³P	K_h
71	Si	Silicon atom	¹S	K_h
72	Si^-	Silicon atom anion	⁴S	K_h
73	Si⁺	Silicon atom cation	²P	K_h
74	Ge	Germanium atom	³P	K_h
75	Ge^-	Germanium anion	⁴S	K_h
76	Ge⁺	Germanium cation	²P	K_h
77	CH	Methylidyne	²Π_1/2	C_∞v
78	SiH	Silylidyne	²Π	C_∞v
79	SiH^-	silicon monohydride anion	³Σ	C_∞v
80	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
81	GeH	germylidene	²Π	C_∞v
82	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
83	CH₂	Methylene	³B₁	C_2v
84	CH₂	Methylene	³Σ_G	D_∞h
85	CH₂	Methylene	¹A₁	C_2v
86	CH₂^-	methylene anion	²B₁	C_2v
87	CH₂⁺	methylene cation	²A₁	C_2v
88	CH₂⁺	methylene cation	²Π	D_∞h
89	SiH₂	silicon dihydride	¹A₁	C_2v
90	SiH₂	silicon dihydride	³B₁	C_2v
91	GeH₂	germylene	¹A₁	C_2v
92	GeH₂^-	germylene anion	²B₁	C_2v
93	CH₃	Methyl radical	²A₁	D_3h
94	CH₃^-	methyl anion	¹A₁	C_3v
95	CH₃⁺	methyl cation	¹A₁^'	D_3h
96	SiH₃	Silyl radical	²A₁	C_3v
97	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
98	GeH₃	Germyl radical	²A₁	C_3v
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CHD₃	methane-d3	¹A₁	C_3v
106	SiH₂D₂	silane-d2
107	SiH₄	Silane	¹A₁	T_d
108	GeH₄	Germane	¹A₁	T_d
109	SiH₅⁺	Silane, protonated
110	N	Nitrogen atom	⁴S	K_h
111	N	Nitrogen atom	²D	K_h
112	N⁺	Nitrogen atom cation	³P	K_h
113	P	Phosphorus atom	⁴S	K_h
114	V	Vanadium atom	⁴F	K_h
115	V⁺	Vanadium atom cation	⁵D	K_h
116	As	Arsenic atomic	⁴S	K_h
117	As^-	Arsenic anion	³P	K_h
118	As⁺	Arsenic cation	³P	K_h
119	PH	phosphorus monohydride	³Σ^-	C_∞v
120	AsH	Arsenic monohydride	³Σ	C_∞v
121	AsH	Arsenic monohydride	¹Σ	C_∞v
122	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
123	NH₂	Amino radical	²B₁	C_2v
124	NH₂⁺	Amino cation	³B₁	C_2v
125	NH₂⁺	Amino cation	¹A₁	C_2v
126	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
127	NH₃	Ammonia	¹A₁	C_3v
128	NH₃^-	Ammonia anion	²A₁	C_3v
129	NH₃⁺	ammonia cation	²A₂^"	D_3h
130	PH₃	Phosphine	¹A₁	C_3v
131	PH₃⁺	Phosphine cation	²A₁	C_3v
132	AsH₃	Arsine	¹A₁	C_3v
133	AsH₃⁺	Arsine cation	²A₁	C_3v
134	AsH₄⁺	Arsonium
135	NH₄	Ammonium radical
136	NH₄⁺	ammonium cation	¹A₁	T_d
137	PH₄	Phosphoranyl radical
138	PH₄⁺	phosphonium cation
139	O	Oxygen atom	³S	K_h
140	O⁺	Oxygen atom cation	⁴S	K_h
141	S	Sulfur atom	³P	K_h
142	S	Sulfur atom
143	S^-	Sulfur atom anion	²P	K_h
144	S⁺	Sulfur atom cation	⁴S	K_h
145	Se	Selenium atom	³P	K_h
146	Se^-	Selenium atom anion	²P	K_h
147	Se⁺	Selenium atom cation	⁴S	K_h
148	OH	Hydroxyl radical	²Π	C_∞v
149	OH^-	hydroxide anion	¹Σ	C_∞v
150	OH⁺	hydoxyl cation	³Σ	C_∞v
151	HS	Mercapto radical	²Π	C_∞v
152	HS^-	mercapto anion	¹Σ	C_∞v
153	HS⁺	sulfur monohydride cation	³Σ	C_∞v
154	CrH	Chromium hydride	⁶Σ	C_∞v
155	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
156	HSe	Selenium monohydride	²Π	C_∞v
157	HSe^-	selenium monohydride anion	¹Σ	C_∞v
158	HSe⁺	selenium monohydride cation	³Σ	C_∞v
159	H₂O	Water	¹A₁	C_2v
160	H₂O^-	water anion	²A₁	C_2v
161	H₂O^-	water anion	²A^'	C_s
162	H₂O⁺	water cation	²B₁	C_2v
163	HDO	Water-d1	¹A₁	C_2v
164	H₂S	Hydrogen sulfide	¹A₁	C_2v
165	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
166	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
167	H₂Se	Hydrogen selenide	¹A₁	C_2v
168	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
169	H₃O⁺	hydronium cation	¹A₁	C_3v
170	H₃S⁺	Sulfonium cation	¹A₁	C_3v
171	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
172	F	Fluorine atom	²P	K_h
173	F^-	Fluorine atom anion	¹S	K_h
174	F⁺	Fluorine atom cation	³S	K_h
175	F⁺	Fluorine atom cation	¹D	K_h
176	Cl	Chlorine atom	²P	K_h
177	Cl^-	Chlorine atom anion	¹S	K_h
178	Cl⁺	Chlorine atom cation	³P	K_h
179	Cl⁺	Chlorine atom cation	¹D	K_h
180	Br	Bromine atom	²P	K_h
181	Br^-	Bromine atom anion	¹S	K_h
182	Br⁺	Bromine atom cation	³P	K_h
183	HF	Hydrogen fluoride	¹Σ	C_∞v
184	HF^-	hydrogen fluoride anion	²Σ	C_∞v
185	HF⁺	hydrogen fluoride cation	²Π	C_∞v
186	HCl	Hydrogen chloride	¹Σ	C_∞v
187	HCl^-	hydrogen chloride anion	²Σ	C_∞v
188	HCl⁺	hydrogen chloride cation	²Π	C_∞v
189	HBr	hydrogen bromide	¹Σ	C_∞v
190	HBr^-	hydrogen bromide anion	²Σ	C_∞v
191	HBr⁺	hydrogen bromide cation	²Π	C_∞v
192	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
193	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
194	Ne	Neon atom	¹S	K_h
195	Ne	Neon atom
196	Ne⁺	Neon atom cation	²P	K_h
197	Ar	Argon atom	¹S	K_h
198	Kr	Krypton atom	¹S	K_h
199	Kr⁺	Krypton cation	²P	K_h
200	HeLi⁺	Helium Lithium cation
201	NeH	neon hydrogen	²Σ	C_∞v
202	ArH⁺	Argon hydride cation	¹Σ	C_∞v
203	KrH⁺	Protonated Krypton	¹Σ	C_∞v
204	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
205	Li₂	Lithium diatomic	¹Σ_g	D_∞v
206	NaLi	lithium sodium	¹Σ	C_∞v
207	Na₂	Sodium diatomic	¹Σ_g	D_∞h
208	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
209	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
210	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
211	Be₂	Beryllium diatomic	³Π_g	D_∞h
212	BeMg	Beryllium Magnesium	¹Σ	C_∞v
213	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
214	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
215	LiB	Lithium boride	³Π	C_∞v
216	LiAl	Lithium Aluminum
217	NaAl	Sodium aluminum	¹Σ	C_∞v
218	BeB	Beryllium monoboride	²Π	C_∞v
219	B₂	Boron diatomic	³Σ_g	D_∞h
220	B₂	Boron diatomic	¹Σ_g	D_∞h
221	B₂	Boron diatomic	⁵Σ_u	D_∞h
222	B₂⁺	Boron diatomic cation	²Π	D_∞h
223	BAl	Boron Aluminum	³Σ	C_∞v
224	BGa	Boron Gallium	³Σ	C_∞v
225	AlGa	Aluminum Gallium	³Σ	C_∞v
226	AlGa	Aluminum Gallium	¹Σ	C_∞v
227	Ga₂	Gallium diatomic	³P_iu
228	HBBH	Diborane(2)	³Σ_G	D_∞h
229	LiBH₄	Lithium borohydride	¹A₁	C_3v
230	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
231	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
232	B₂H₆	Diborane	¹A_g	D_2h
233	B₂H₆⁺	Diborane cation
234	Al₂H₆	dialane	¹A_G	D_2h
235	Ga₂H₆	digallane	¹A_G	D_2h
236	LiC	Lithium Carbide	⁴Σ	C_∞v
237	BeC	Beryllium Carbide	³Σ^-	C_∞v
238	BeC	Beryllium Carbide
239	CaC	Calcium monocarbide
240	BC	boron monocarbide	⁴Σ^-	C_∞v
241	AlC	Aluminum carbide	⁴Σ	C_∞v
242	BSi	Boron silicide	⁴Σ	C_∞v
243	BSi	Boron silicide	²Σ	C_∞v
244	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
245	C₂	Carbon diatomic	³Σ_g^-
246	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
247	SiC	silicon monocarbide	³Σ	C_∞v
248	SiC	silicon monocarbide	¹Σ	C_∞v
249	GeC	Germanium monocarbide	¹Σ	C_∞v
250	SiGe	Silicon Germanium
251	C₂H	Ethynyl radical	²Σ	C_∞v
252	C₂H^-	Ethynyl anion	¹Σ	C_∞v
253	C₂H₂	Acetylene	¹Σ_g	D_∞h
254	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
255	C₂H₂⁺	acetylene cation
256	CCH₂	vinylidene	³B₂	C_2v
257	H₂CC^-	vinylidene anion
258	HCCH^-	acetylene anion
259	HCCH^-	acetylene anion
260	Si₂H₂	disilyne
261	Si₂H₂	disilyne
262	Si₂H₂	disilyne
263	Si₂H₂	disilyne
264	CH₃Li	methyl lithium	¹A₁	C_3v
265	CH₂BH	methyleneborane	¹A₁	C_2v
266	C₂H₃	vinyl	²A^'	C_s
267	C₂H₃^-	vinyl anion	¹A^'	C_s
268	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
269	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
270	C₂H₄	Ethylene	¹A_g	D_2h
271	C₂H₄^-	Ethylene anion	²A_g	C_2h
272	C₂H₄⁺	Ethylene cation	²B₃	D₂
273	Si₂H₄	Disilene
274	Si₂H₄	Disilene
275	Si₂H₄	Disilene
276	CH₃BH₂	methylborane	¹A^'	C_s
277	C₂H₅	Ethyl radical	²A^'	C_s
278	C₂H₅^-	Ethyl anion	¹A^'	C_s
279	C₂H₆	Ethane	¹A_1g	D_3d
280	C₂H₆	Ethane	¹A₁^'	D_3h
281	Si₂H₆	disilane	¹E_u	D_3d
282	LiN	Lithium Nitride	³Σ	C_∞v
283	LiP	Lithium monophosphide
284	LiP	Lithium monophosphide
285	BeN	Beryllium mononitride	⁴Σ	C_∞v
286	BeN	Beryllium mononitride	²Π	C_∞v
287	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
288	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
289	MgN	Magnesium Nitride
290	MgN	Magnesium Nitride
291	BP	Boron monophosphide	³Π	C_∞v
292	BP	Boron monophosphide	¹Σ	C_∞v
293	AlP	Aluminum monophosphide	³Σ	C_∞v
294	AlP	Aluminum monophosphide	³Π	C_∞v
295	AlP	Aluminum monophosphide	¹Σ	C_∞v
296	GaN	Gallium mononitride	³Π	C_∞v
297	GaN	Gallium mononitride	¹Σ	C_∞v
298	GaP	Gallium monophosphide	³Σ	C_∞v
299	GaP	Gallium monophosphide	¹Σ	C_∞v
300	GaAs	Gallium arsenide	³Π
301	GaAs	Gallium arsenide	¹Σ
302	BN	boron nitride	³Π	C_∞v
303	BN	boron nitride	¹Σ	C_∞v
304	CN	Cyano radical	²Σ	C_∞v
305	CN^-	cyanide anion	¹Σ	C_∞v
306	SiP	Silicon monophosphide	²Π	C_∞v
307	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
308	N₂	Nitrogen diatomic
309	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
310	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
311	PN	Phosphorus mononitride	¹Σ	C_∞v
312	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
313	AsN	Arsenic mononitride	¹Σ	C_∞v
314	AsP	Arsenic monophosphide	¹Σ	C_∞v
315	HCN	Hydrogen cyanide	¹Σ	C_∞v
316	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
317	HNC⁺	hydrogen isocyanide cation
318	HCP⁺	Phosphaethyne cation
319	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
320	LiNH₂	lithium amide
321	HBNH	Boranimine	¹Σ	C_∞v
322	CNH₂	Aminomethylidyne radical	²B₂	C_2v
323	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
324	HCNH	methyleneazane	²A^'	CS cis
325	HCNH	methyleneazane	²A^'	CS trans
326	H₂NN	Isodiazene
327	N₂H₂	(E)-diazene	¹A_g	C_2h
328	N₂H₂	(Z)-Diazene	¹A₁	C_2v
329	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
330	CH₂NH	Methanimine	¹A^'	C_s
331	CH₂NH⁺	Methanimine cation
332	CHNH₂	aminomethylene
333	CHNH₂⁺	Aminocarbene cation
334	CH₂PH	Phosphaethene	¹A^'	C_s
335	BH₂NH₂	Boranamine
336	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
337	N₂H₄	Hydrazine	¹A	C₂
338	N₂H₄⁺	hydrazine cation	²A_G	C_2h
339	CH₃NH₂	methyl amine	¹A^'	C_s
340	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
341	SiH₃NH₂	Silane, amino
342	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
343	BH₃PH₃	borane phosphine
344	BH₃NH₃	borane ammonia	¹A₁	C_3v
345	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
346	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
347	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
348	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
349	N₂H₇⁺	ammonia ammonium dimer
350	LiO	lithium oxide	²Σ	C_∞v
351	LiS	Lithium monosulfide	²Π	C_∞v
352	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
353	NaO	sodium monoxide	²Σ	C_∞v
354	NaS	Sodium sulfide	²Π	C_∞v
355	LiSe	Lithium monoselenide
356	BeO	beryllium oxide	¹Σ	C_∞v
357	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
358	CaO	Calcium monoxide	¹Σ	C_∞v
359	CaS	Calcium sulfide	¹Σ	C_∞v
360	BO	boron monoxide	²Σ	C_∞v
361	ScO	Scandium monoxide	²Σ	C_∞v
362	GaO	Gallium monoxide	²Σ	C_∞v
363	GaS	Gallium monosulfide
364	CO	Carbon monoxide	¹Σ	C_∞v
365	CO^-	carbon monoxide anion	²Π	C_∞v
366	CO⁺	carbon monoxide cation	²Σ	C_∞v
367	SiO	Silicon monoxide	¹Σ	C_∞v
368	SiS	silicon monosulfide	¹Σ	C_∞v
369	TiO	Titanium monoxide	³Δ	C_∞v
370	CSe	Carbon monoselenide	¹Σ	C_∞v
371	GeO	Germanium monoxide	¹Σ	C_∞v
372	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
373	GeS	Germanium monosulfide	¹Σ	C_∞v
374	SiSe	Silicon Monoselenide
375	SiSe⁺	Silicon Monoselenide cation
376	GeSe	Germanium monoselenide
377	NO	Nitric oxide	²Π	C_∞v
378	NO^-	nitric oxide anion	³Σ	C_∞v
379	NO⁺	nitric oxide cation	¹Σ	C_∞v
380	NS	Mononitrogen monosulfide	²Π	C_∞v
381	NS^-	nitrogen sulfide anion	³Σ	C_∞v
382	PO	Phosphorus monoxide	²Π	C_∞v
383	PS	phosphorus sulfide	²Σ	C_∞v
384	VO	Vanadium monoxide	⁴Σ^-
385	NSe	Nitrogen monoselenide	²Π	C_∞v
386	AsS	Arsenic monosulfide	²Π	C_∞v
387	PSe	Phosphorus monoselenide	²Π	C_∞v
388	AsSe	Arsenic monoselenide	²Π	C_∞v
389	O₂	Oxygen diatomic	³Σ_g	D_∞h
390	O₂	Oxygen diatomic	¹Δ_g	D_∞h
391	O₂^-	oxygen diatomic anion	²Π	D_∞h
392	O₂^--	dioxygen dianion
393	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
394	SO	Sulfur monoxide	³Σ	C_∞v
395	SO	Sulfur monoxide	¹Σ	C_∞v
396	SO⁺	sulfur monoxide cation	²Π	C_∞v
397	S₂	Sulfur diatomic	³Σ_g	D_∞h
398	SeO	Selenium monoxide	³Σ	C_∞v
399	Se₂	Selenium diatomic	³Σ_g	D_∞h
400	LiOH	lithium hydroxide	¹Σ	C_∞v
401	BeOH	beryllium monohydroxide	²A^'	C_s
402	BeOH	beryllium monohydroxide	²Σ	C_∞v
403	HBO	Boron hydride oxide	¹Σ	C_∞v
404	HBS	hydrogen boron sulfide	¹Σ	C_∞v
405	COH	Hydroxymethylidyne
406	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
407	HCO	Formyl radical	²A^'	C_s
408	HCO^-	formyl anion	¹A^'	C_s
409	HCO⁺	Formyl cation	¹Σ	C_∞v
410	HNO	Nitrosyl hydride	¹A^'	C_s
411	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
412	NOH	Hydroxyimidogen	³A^"	C_s
413	NOH⁺	O-protonated nitric oxide	²A^'	C_s
414	HO₂	Hydroperoxy radical	²A^"	C_s
415	HO₂⁺	Hydroperoxy cation	³A^"	C_s
416	HSO⁺	Sulfur Monoxide, S-protonated
417	SOH	Sulfur Hydroxide
418	SOH⁺	Sulfur Monoxide, protonated
419	HS₂	Thiosulfeno radical	²A^"	C_s
420	H₂CO	Formaldehyde	¹A₁	C_2v
421	H₂CO^-	formaldehyde anion	²A^'	C_s
422	H₂CO^-	formaldehyde anion
423	H₂CO⁺	formaldehyde cation	²B₂	C_2v
424	HOCH	hydroxycarbene	¹A^'	CS trans
425	HOCH	hydroxycarbene	¹A^'	CS cis
426	H₂CS	Thioformaldehyde	¹A₁	C_2v
427	H₂CS^-	thioformaldehyde anion
428	H₂CS^-	thioformaldehyde anion
429	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
430	H₂CSe	Selenoformaldehyde
431	H₂NO	nitroxide	²B₁	C_2v
432	H₂NO	nitroxide	²A^'	C_s
433	H₂O₂	Hydrogen peroxide	¹A	C₂
434	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
435	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
436	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
437	H₂OO	water oxide
438	HOSH	hydrogen thioperoxide
439	H₂S₂	Disulfane	¹A	C₂
440	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
441	H₂Se₂	hydrogen diselenide
442	CH₂OH	Hydroxymethyl radical	²A	C₁
443	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
444	CH₃O^-	methoxy anion	¹A₁	C_3v
445	CH₃O⁺	Methoxy cation	³A₁	C_3v
446	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
447	NH₂OH	hydroxylamine	¹A^'	C_s
448	NH₂OH⁺	Hydroxylamine cation
449	NH₃O	Ammonia Oxide	¹A₁	C_3v
450	H₂POH	Phosphinous acid	¹A₁^'	CS trans
451	H₂POH	Phosphinous acid	¹A₁^'	CS cis
452	H₃PO	Phosphine oxide	¹A₁	C_3v
453	NH₂SH	Thiohydroxylamine
454	NH₂SH	Thiohydroxylamine
455	NH₃S	sulfidoazane
456	CH₃OH	Methyl alcohol	¹A^'	C_s
457	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
458	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
459	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
460	CH₃OH⁺	Methyl alcohol cation	²A	C₁
461	CH₃SH	Methanethiol	¹A^'	C_s
462	CH₃SH⁺	Methanethiol cation	²A^"	C_s
463	SiH₃OH	silanol
464	NH₂OH₂⁺	protonated hydroxylamine
465	NH₃OH⁺	N-protonated hydroxylamine
466	H₂OH₂O	water dimer	¹A^'	C_s
467	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
468	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
469	LiF	lithium fluoride	¹Σ	C_∞v
470	LiCl	lithium chloride	¹Σ	C_∞v
471	NaF	sodium fluoride	¹Σ	C_∞v
472	NaF⁺	sodium fluoride cation	²Σ	C_∞v
473	NaCl	Sodium Chloride	¹Σ	C_∞v
474	LiBr	Lithium Bromide	¹Σ	C_∞v
475	LiF⁺	lithium fluoride cation	²Π	C_∞v
476	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
477	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
478	TiCl	Titanium Monochloride	⁴Σ	C_∞v
479	ZnF	Zinc monofluoride	²Σ	C_∞v
480	CaBr	Calcium monobromide
481	BF	Boron monofluoride	¹Σ	C_∞v
482	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
483	AlCl	Aluminum monochloride	¹Σ	C_∞v
484	ScF	Scandium monofluoride	¹Σ	C_∞v
485	BBr	Boron monobromide	¹Σ	C_∞v
486	GaF	Gallium monofluoride	¹Σ	C_∞v
487	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
488	AlBr	Aluminum monobromide
489	GaCl	Gallium monochloride	¹Σ_G	C_∞v
490	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
491	GaBr	Gallium monobromide
492	CF	Fluoromethylidyne	²Π	C_∞v
493	SiF	silicon monofluoride	²Π	C_∞v
494	SiF^-	silicon monofluoride anion	³Σ	C_∞v
495	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
496	SiCl	Clorosilylidyne	²Π	C_∞v
497	CBr	Carbon monobromide	²Π	C_∞v
498	GeF	Germanium monofluoride	²Π	C_∞v
499	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
500	GeCl	Germanium monochloride	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

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

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

100

CD₄

methane-d4

¹A₁

T_d

101

CH₂D₂

methane-d2

¹A₁

C_2v

102

CH₃D

methane-d

¹A₁

C_3v

103

CH₄

Methane

¹A₁

T_d

104

CH₄^-

Methane anion

²A₁

T_d

105

CHD₃

methane-d3

¹A₁

C_3v

106

SiH₂D₂

silane-d2

107

SiH₄

Silane

¹A₁

T_d

108

GeH₄

Germane

¹A₁

T_d

109

SiH₅⁺

Silane, protonated

110

Nitrogen atom

⁴S

K_h

111

Nitrogen atom

²D

K_h

112

N⁺

Nitrogen atom cation

³P

K_h

113

Phosphorus atom

⁴S

K_h

114

Vanadium atom

⁴F

K_h

115

V⁺

Vanadium atom cation

⁵D

K_h

116

Arsenic atomic

⁴S

K_h

117

As^-

Arsenic anion

³P

K_h

118

As⁺

Arsenic cation

³P

K_h

119

phosphorus monohydride

³Σ^-

C_∞v

120

AsH

Arsenic monohydride

³Σ

C_∞v

121

AsH

Arsenic monohydride

¹Σ

C_∞v

122

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

123

NH₂

Amino radical

²B₁

C_2v

124

NH₂⁺

Amino cation

³B₁

C_2v

125

NH₂⁺

Amino cation

¹A₁

C_2v

126

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

127

NH₃

Ammonia

¹A₁

C_3v

128

NH₃^-

Ammonia anion

²A₁

C_3v

129

NH₃⁺

ammonia cation

²A₂^"

D_3h

130

PH₃

Phosphine

¹A₁

C_3v

131

PH₃⁺

Phosphine cation

²A₁

C_3v

132

AsH₃

Arsine

¹A₁

C_3v

133

AsH₃⁺

Arsine cation

²A₁

C_3v

134

AsH₄⁺

Arsonium

135

NH₄

Ammonium radical

136

NH₄⁺

ammonium cation

¹A₁

T_d

137

PH₄

Phosphoranyl radical

138

PH₄⁺

phosphonium cation

139

Oxygen atom

³S

K_h

140

O⁺

Oxygen atom cation

⁴S

K_h

141

Sulfur atom

³P

K_h

142

Sulfur atom

143

S^-

Sulfur atom anion

²P

K_h

144

S⁺

Sulfur atom cation

⁴S

K_h

145

Selenium atom

³P

K_h

146

Se^-

Selenium atom anion

²P

K_h

147

Se⁺

Selenium atom cation

⁴S

K_h

148

Hydroxyl radical

²Π

C_∞v

149

OH^-

hydroxide anion

¹Σ

C_∞v

150

OH⁺

hydoxyl cation

³Σ

C_∞v

151

Mercapto radical

²Π

C_∞v

152

HS^-

mercapto anion

¹Σ

C_∞v

153

HS⁺

sulfur monohydride cation

³Σ

C_∞v

154

CrH

Chromium hydride

⁶Σ

C_∞v

155

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

156

HSe

Selenium monohydride

²Π

C_∞v

157

HSe^-

selenium monohydride anion

¹Σ

C_∞v

158

HSe⁺

selenium monohydride cation

³Σ

C_∞v

159

H₂O

Water

¹A₁

C_2v

160

H₂O^-

water anion

²A₁

C_2v

161

H₂O^-

water anion

²A^'

C_s

162

H₂O⁺

water cation

²B₁

C_2v

163

HDO

Water-d1

¹A₁

C_2v

164

H₂S

Hydrogen sulfide

¹A₁

C_2v

165

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

166

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

167

H₂Se

Hydrogen selenide

¹A₁

C_2v

168

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

169

H₃O⁺

hydronium cation

¹A₁

C_3v

170

H₃S⁺

Sulfonium cation

¹A₁

C_3v

171

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

172

Fluorine atom

²P

K_h

173

F^-

Fluorine atom anion

¹S

K_h

174

F⁺

Fluorine atom cation

³S

K_h

175

F⁺

Fluorine atom cation

¹D

K_h

176

Chlorine atom

²P

K_h

177

Cl^-

Chlorine atom anion

¹S

K_h

178

Cl⁺

Chlorine atom cation

³P

K_h

179

Cl⁺

Chlorine atom cation

¹D

K_h

180

Bromine atom

²P

K_h

181

Br^-

Bromine atom anion

¹S

K_h

182

Br⁺

Bromine atom cation

³P

K_h

183

Hydrogen fluoride

¹Σ

C_∞v

184

HF^-

hydrogen fluoride anion

²Σ

C_∞v

185

HF⁺

hydrogen fluoride cation

²Π

C_∞v

186

HCl

Hydrogen chloride

¹Σ

C_∞v

187

HCl^-

hydrogen chloride anion

²Σ

C_∞v

188

HCl⁺

hydrogen chloride cation

²Π

C_∞v

189

HBr

hydrogen bromide

¹Σ

C_∞v

190

HBr^-

hydrogen bromide anion

²Σ

C_∞v

191

HBr⁺

hydrogen bromide cation

²Π

C_∞v

192

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

193

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

194

Neon atom

¹S

K_h

195

Neon atom

196

Ne⁺

Neon atom cation

²P

K_h

197

Argon atom

¹S

K_h

198

Krypton atom

¹S

K_h

199

Kr⁺

Krypton cation

²P

K_h

200

HeLi⁺

Helium Lithium cation

201

NeH

neon hydrogen

²Σ

C_∞v

202

ArH⁺

Argon hydride cation

¹Σ

C_∞v

203

KrH⁺

Protonated Krypton

¹Σ

C_∞v

204

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

205

Li₂

Lithium diatomic

¹Σ_g

D_∞v

206

NaLi

lithium sodium

¹Σ

C_∞v

207

Na₂

Sodium diatomic

¹Σ_g

D_∞h

208

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

209

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

210

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

211

Be₂

Beryllium diatomic

³Π_g

D_∞h

212

BeMg

Beryllium Magnesium

¹Σ

C_∞v

213

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

214

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

215

LiB

Lithium boride

³Π

C_∞v

216

LiAl

Lithium Aluminum

217

NaAl

Sodium aluminum

¹Σ

C_∞v

218

BeB

Beryllium monoboride

²Π

C_∞v

219

B₂

Boron diatomic

³Σ_g

D_∞h

220

B₂

Boron diatomic

¹Σ_g

D_∞h

221

B₂

Boron diatomic

⁵Σ_u

D_∞h

222

B₂⁺

Boron diatomic cation

²Π

D_∞h

223

BAl

Boron Aluminum

³Σ

C_∞v

224

BGa

Boron Gallium

³Σ

C_∞v

225

AlGa

Aluminum Gallium

³Σ

C_∞v

226

AlGa

Aluminum Gallium

¹Σ

C_∞v

227

Ga₂

Gallium diatomic

³P_iu

228

HBBH

Diborane(2)

³Σ_G

D_∞h

229

LiBH₄

Lithium borohydride

¹A₁

C_3v

230

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

231

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

232

B₂H₆

Diborane

¹A_g

D_2h

233

B₂H₆⁺

Diborane cation

234

Al₂H₆

dialane

¹A_G

D_2h

235

Ga₂H₆

digallane

¹A_G

D_2h

236

LiC

Lithium Carbide

⁴Σ

C_∞v

237

BeC

Beryllium Carbide

³Σ^-

C_∞v

238

BeC

Beryllium Carbide

239

CaC

Calcium monocarbide

240

boron monocarbide

⁴Σ^-

C_∞v

241

AlC

Aluminum carbide

⁴Σ

C_∞v

242

BSi

Boron silicide

⁴Σ

C_∞v

243

BSi

Boron silicide

²Σ

C_∞v

244

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

245

C₂

Carbon diatomic

³Σ_g^-

246

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

247

SiC

silicon monocarbide

³Σ

C_∞v

248

SiC

silicon monocarbide

¹Σ

C_∞v

249

GeC

Germanium monocarbide

¹Σ

C_∞v

250

SiGe

Silicon Germanium

251

C₂H

Ethynyl radical

²Σ

C_∞v

252

C₂H^-

Ethynyl anion

¹Σ

C_∞v

253

C₂H₂

Acetylene

¹Σ_g

D_∞h

254

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

255

C₂H₂⁺

acetylene cation

256

CCH₂

vinylidene

³B₂

C_2v

257

H₂CC^-

vinylidene anion

258

HCCH^-

acetylene anion

259

HCCH^-

acetylene anion

260

Si₂H₂

disilyne

261

Si₂H₂

disilyne

262

Si₂H₂

disilyne

263

Si₂H₂

disilyne

264

CH₃Li

methyl lithium

¹A₁

C_3v

265

CH₂BH

methyleneborane

¹A₁

C_2v

266

C₂H₃

vinyl

²A^'

C_s

267

C₂H₃^-

vinyl anion

¹A^'

C_s

268

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

269

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

270

C₂H₄

Ethylene

¹A_g

D_2h

271

C₂H₄^-

Ethylene anion

²A_g

C_2h

272

C₂H₄⁺

Ethylene cation

²B₃

D₂

273

Si₂H₄

Disilene

274

Si₂H₄

Disilene

275

Si₂H₄

Disilene

276

CH₃BH₂

methylborane

¹A^'

C_s

277

C₂H₅

Ethyl radical

²A^'

C_s

278

C₂H₅^-

Ethyl anion

¹A^'

C_s

279

C₂H₆

Ethane

¹A_1g

D_3d

280

C₂H₆

Ethane

¹A₁^'

D_3h

281

Si₂H₆

disilane

¹E_u

D_3d

282

LiN

Lithium Nitride

³Σ

C_∞v

283

LiP

Lithium monophosphide

284

LiP

Lithium monophosphide

285

BeN

Beryllium mononitride

⁴Σ

C_∞v

286

BeN

Beryllium mononitride

²Π

C_∞v

287

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

288

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

289

MgN

Magnesium Nitride

290

MgN

Magnesium Nitride

291

Boron monophosphide

³Π

C_∞v

292

Boron monophosphide

¹Σ

C_∞v

293

AlP

Aluminum monophosphide

³Σ

C_∞v

294

AlP

Aluminum monophosphide

³Π

C_∞v

295

AlP

Aluminum monophosphide

¹Σ

C_∞v

296

GaN

Gallium mononitride

³Π

C_∞v

297

GaN

Gallium mononitride

¹Σ

C_∞v

298

GaP

Gallium monophosphide

³Σ

C_∞v

299

GaP

Gallium monophosphide

¹Σ

C_∞v

300

GaAs

Gallium arsenide

³Π

301

GaAs

Gallium arsenide

¹Σ

302

boron nitride

³Π

C_∞v

303

boron nitride

¹Σ

C_∞v

304

Cyano radical

²Σ

C_∞v

305

CN^-

cyanide anion

¹Σ

C_∞v

306

SiP

Silicon monophosphide

²Π

C_∞v

307

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

308

N₂

Nitrogen diatomic

309

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

310

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

311

Phosphorus mononitride

¹Σ

C_∞v

312

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

313

AsN

Arsenic mononitride

¹Σ

C_∞v

314

AsP

Arsenic monophosphide

¹Σ

C_∞v

315

HCN

Hydrogen cyanide

¹Σ

C_∞v

316

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

317

HNC⁺

hydrogen isocyanide cation

318

HCP⁺

Phosphaethyne cation

319

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

320

LiNH₂

lithium amide

321

HBNH

Boranimine

¹Σ

C_∞v

322

CNH₂

Aminomethylidyne radical

²B₂

C_2v

323

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

324

HCNH

methyleneazane

²A^'

CS cis

325

HCNH

methyleneazane

²A^'

CS trans

326

H₂NN

Isodiazene

327

N₂H₂

(E)-diazene

¹A_g

C_2h

328

N₂H₂

(Z)-Diazene

¹A₁

C_2v

329

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

330

CH₂NH

Methanimine

¹A^'

C_s

331

CH₂NH⁺

Methanimine cation

332

CHNH₂

aminomethylene

333

CHNH₂⁺

Aminocarbene cation

334

CH₂PH

Phosphaethene

¹A^'

C_s

335

BH₂NH₂

Boranamine

336

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

337

N₂H₄

Hydrazine

¹A

C₂

338

N₂H₄⁺

hydrazine cation

²A_G

C_2h

339

CH₃NH₂

methyl amine

¹A^'

C_s

340

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

341

SiH₃NH₂

Silane, amino

342

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

343

BH₃PH₃

borane phosphine

344

BH₃NH₃

borane ammonia

¹A₁

C_3v

345

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

346

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

347

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

348

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

349

N₂H₇⁺

ammonia ammonium dimer

350

LiO

lithium oxide

²Σ

C_∞v

351

LiS

Lithium monosulfide

²Π

C_∞v

352

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

353

NaO

sodium monoxide

²Σ

C_∞v

354

NaS

Sodium sulfide

²Π

C_∞v

355

LiSe

Lithium monoselenide

356

BeO

beryllium oxide

¹Σ

C_∞v

357

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

358

CaO

Calcium monoxide

¹Σ

C_∞v

359

CaS

Calcium sulfide

¹Σ

C_∞v

360

boron monoxide

²Σ

C_∞v

361

ScO

Scandium monoxide

²Σ

C_∞v

362

GaO

Gallium monoxide

²Σ

C_∞v

363

GaS

Gallium monosulfide

364

Carbon monoxide

¹Σ

C_∞v

365

CO^-

carbon monoxide anion

²Π

C_∞v

366

CO⁺

carbon monoxide cation

²Σ

C_∞v

367

SiO

Silicon monoxide

¹Σ

C_∞v

368

SiS

silicon monosulfide

¹Σ

C_∞v

369

TiO

Titanium monoxide

³Δ

C_∞v

370

CSe

Carbon monoselenide

¹Σ

C_∞v

371

GeO

Germanium monoxide

¹Σ

C_∞v

372

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

373

GeS

Germanium monosulfide

¹Σ

C_∞v

374

SiSe

Silicon Monoselenide

375

SiSe⁺

Silicon Monoselenide cation

376

GeSe

Germanium monoselenide

377

Nitric oxide

²Π

C_∞v

378

NO^-

nitric oxide anion

³Σ

C_∞v

379

NO⁺

nitric oxide cation

¹Σ

C_∞v

380

Mononitrogen monosulfide

²Π

C_∞v

381

NS^-

nitrogen sulfide anion

³Σ

C_∞v

382

Phosphorus monoxide

²Π

C_∞v

383

phosphorus sulfide

²Σ

C_∞v

384

Vanadium monoxide

⁴Σ^-

385

NSe

Nitrogen monoselenide

²Π

C_∞v

386

AsS

Arsenic monosulfide

²Π

C_∞v

387

PSe

Phosphorus monoselenide

²Π

C_∞v

388

AsSe

Arsenic monoselenide

²Π

C_∞v

389

O₂

Oxygen diatomic

³Σ_g

D_∞h

390

O₂

Oxygen diatomic

¹Δ_g

D_∞h

391

O₂^-

oxygen diatomic anion

²Π

D_∞h

392

O₂^--

dioxygen dianion

393

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

394

Sulfur monoxide

³Σ

C_∞v

395

Sulfur monoxide

¹Σ

C_∞v

396

SO⁺

sulfur monoxide cation

²Π

C_∞v

397

S₂

Sulfur diatomic

³Σ_g

D_∞h

398

SeO

Selenium monoxide

³Σ

C_∞v

399

Se₂

Selenium diatomic

³Σ_g

D_∞h

400

LiOH

lithium hydroxide

¹Σ

C_∞v

401

BeOH

beryllium monohydroxide

²A^'

C_s

402

BeOH

beryllium monohydroxide

²Σ

C_∞v

403

HBO

Boron hydride oxide

¹Σ

C_∞v

404

HBS

hydrogen boron sulfide

¹Σ

C_∞v

405

COH

Hydroxymethylidyne

406

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

407

HCO

Formyl radical

²A^'

C_s

408

HCO^-

formyl anion

¹A^'

C_s

409

HCO⁺

Formyl cation

¹Σ

C_∞v

410

HNO

Nitrosyl hydride

¹A^'

C_s

411

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

412

NOH

Hydroxyimidogen

³A^"

C_s

413

NOH⁺

O-protonated nitric oxide

²A^'

C_s

414

HO₂

Hydroperoxy radical

²A^"

C_s

415

HO₂⁺

Hydroperoxy cation

³A^"

C_s

416

HSO⁺

Sulfur Monoxide, S-protonated

417

SOH

Sulfur Hydroxide

418

SOH⁺

Sulfur Monoxide, protonated

419

HS₂

Thiosulfeno radical

²A^"

C_s

420

H₂CO

Formaldehyde

¹A₁

C_2v

421

H₂CO^-

formaldehyde anion

²A^'

C_s

422

H₂CO^-

formaldehyde anion

423

H₂CO⁺

formaldehyde cation

²B₂

C_2v

424

HOCH

hydroxycarbene

¹A^'

CS trans

425

HOCH

hydroxycarbene

¹A^'

CS cis

426

H₂CS

Thioformaldehyde

¹A₁

C_2v

427

H₂CS^-

thioformaldehyde anion

428

H₂CS^-

thioformaldehyde anion

429

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

430

H₂CSe

Selenoformaldehyde

431

H₂NO

nitroxide

²B₁

C_2v

432

H₂NO

nitroxide

²A^'

C_s

433

H₂O₂

Hydrogen peroxide

¹A

C₂

434

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

435

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

436

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

437

H₂OO

water oxide

438

HOSH

hydrogen thioperoxide

439

H₂S₂

Disulfane

¹A

C₂

440

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

441

H₂Se₂

hydrogen diselenide

442

CH₂OH

Hydroxymethyl radical

²A

C₁

443

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

444

CH₃O^-

methoxy anion

¹A₁

C_3v

445

CH₃O⁺

Methoxy cation

³A₁

C_3v

446

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

447

NH₂OH

hydroxylamine

¹A^'

C_s

448

NH₂OH⁺

Hydroxylamine cation

449

NH₃O

Ammonia Oxide

¹A₁

C_3v

450

H₂POH

Phosphinous acid

¹A₁^'

CS trans

451

H₂POH

Phosphinous acid

¹A₁^'

CS cis

452

H₃PO

Phosphine oxide

¹A₁

C_3v

453

NH₂SH

Thiohydroxylamine

454

NH₂SH

Thiohydroxylamine

455

NH₃S

sulfidoazane

456

CH₃OH

Methyl alcohol

¹A^'

C_s

457

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

458

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

459

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

460

CH₃OH⁺

Methyl alcohol cation

²A

C₁

461

CH₃SH

Methanethiol

¹A^'

C_s

462

CH₃SH⁺

Methanethiol cation

²A^"

C_s

463

SiH₃OH

silanol

464

NH₂OH₂⁺

protonated hydroxylamine

465

NH₃OH⁺

N-protonated hydroxylamine

466

H₂OH₂O

water dimer

¹A^'

C_s

467

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

468

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

469

LiF

lithium fluoride

¹Σ

C_∞v

470

LiCl

lithium chloride

¹Σ

C_∞v

471

NaF

sodium fluoride

¹Σ

C_∞v

472

NaF⁺

sodium fluoride cation

²Σ

C_∞v

473

NaCl

Sodium Chloride

¹Σ

C_∞v

474

LiBr

Lithium Bromide

¹Σ

C_∞v

475

LiF⁺

lithium fluoride cation

²Π

C_∞v

476

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

477

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

478

TiCl

Titanium Monochloride

⁴Σ

C_∞v

479

ZnF

Zinc monofluoride

²Σ

C_∞v

480

CaBr

Calcium monobromide

481

Boron monofluoride

¹Σ

C_∞v

482

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

483

AlCl

Aluminum monochloride

¹Σ

C_∞v

484

ScF

Scandium monofluoride

¹Σ

C_∞v

485

BBr

Boron monobromide

¹Σ

C_∞v

486

GaF

Gallium monofluoride

¹Σ

C_∞v

487

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

488

AlBr

Aluminum monobromide

489

GaCl

Gallium monochloride

¹Σ_G

C_∞v

490

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

491

GaBr

Gallium monobromide

492

Fluoromethylidyne

²Π

C_∞v

493

SiF

silicon monofluoride

²Π

C_∞v

494

SiF^-

silicon monofluoride anion

³Σ

C_∞v

495

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

496

SiCl

Clorosilylidyne

²Π

C_∞v

497

CBr

Carbon monobromide

²Π

C_∞v

498

GeF

Germanium monofluoride

²Π

C_∞v

499

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

500

GeCl

Germanium monochloride

²Π

C_∞v

501

GeCl⁺

Germanium monochloride cation

502

SiBr

Silicon monobromide

²Π

C_∞v

503

SiBr⁺

Silicon monobromide cation

504

NCl

nitrogen monochloride

³Σ

C_∞v

505

AsF

Arsenic monofluoride

³Σ

C_∞v

506

AsF

Arsenic monofluoride

¹Δ

C_∞v

507

NBr

nitrogen monobromide

³Σ^-

C_∞v

508

AsCl

Arsenic monochloride

³Σ

C_∞v

509

PBr

Phosphorus monobromide

510

Oxygen monofluoride

²Π

C_∞v

511

ClO

Monochlorine monoxide

²Π

C_∞v

512

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

513

Monosulfur monofluoride

²Π

C_∞v

514

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

515

SCl

sulfur monochloride

²Π

C_∞v

516

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

517

BrO

Bromine monoxide

²Π

C_∞v

518

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

519

BrO⁺

Bromine monoxide cation

520

SeF

Selenium monofluoride

²Π

C_∞v

521

SBr

Sulfur monobromide radical

522

SBr⁺

Sulfur monobromide cation

523

SeCl

Selenium monochloride

²Π

C_∞v

524

SeBr

Selenium monobromide

525

BrCl

Bromine monochloride

¹Σ

C_∞v

526

F₂

Fluorine diatomic

¹Σ_g

D_∞h

527

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

528

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

529

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

530

ClF⁺

clorine monofluoride cation

²Π

C_∞v

531

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

532

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

533

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

534

BrF

Bromine monofluoride

¹Σ

C_∞v

535

Br₂

Bromine diatomic

¹Σ_g

D_∞h

536

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

537

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

538

HCF

Fluoromethylene

¹A^'

C_s

539

HCF

Fluoromethylene

³A^"

C_s

540

HCCl

Chloromethylene

¹A^'

C_s

541

HCCl

Chloromethylene

³A^"

C_s

542

HSiF

fluorosilylene

543

HSiCl

Chlorosilylene

544

HSiBr

monobromosilylene

545

HOF

Hypofluorous acid

¹A^'

C_s

546

HOCl

hypochlorous acid

¹A^'

C_s

547

HOCl⁺

hypochlorous acid cation

548

HOBr

Hypobromous acid

¹A^'

C_s

549

HOBr⁺

Hypobromous acid cation

²A^"

C_s

550

F₂H⁺

Fluorine, protonated

¹A^'

C_s

551

ClFH⁺

Chlorine fluoride, F-protonated

552

FClH⁺

Chlorine fluoride, Cl-protonated

553

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

554

CH₂Br

bromomethyl radical

555

CH₂F

fluoromethyl radical

²A

C_s

556

CH₂F⁺

fluoromethyl cation

557

CH₂Cl⁺

chloromethyl cation

558

CH₂Cl

chloromethyl radical

²A^'

C_s

559

CH₂Cl

chloromethyl radical

²B₁

C_2v

560

NH₂Cl

chloramine

¹A^'

C_s

561

CH₃F⁺

methyl fluoride cation

562

CD₃F

methylfluoride-d3

¹A₁

C_3v

563

CH₃F

Methyl fluoride

¹A₁

C_3v

564

CD₃Cl

methyl chloride d3

¹A₁

C_3v

565

CH₃Cl

Methyl chloride

¹A₁

C_3v

566

CH₃Cl⁺

Methyl chloride cation

567

SiH₃F

monofluorosilane

¹A₁

C_3v

568

SiH₃Cl

chlorosilane

¹A₁

C₁

569

CH₃Br

methyl bromide

¹A₁

C_3v

570

GeH₃F

monofluorogermane

571

GeH₃Cl

monochlorogermane

572

SiH₃Br

bromosilane

¹A₁

C_3v

573

NH₃Cl⁺

protonated monochloroammonia

574

CH₃ClH⁺

methyl chloride, protonated

575

NH₄Cl

Ammonium chloride

576

LiNe⁺

Lithium Neon cation

577

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

578

Ar₂

Argon diatomic

¹S_g

D_∞h

579

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

580

Li₃

Lithium trimer

²B₂

C_2v

581

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

582

C₃

carbon trimer

¹Σ_g

D_∞h

583

C₃

carbon trimer

¹A₁

C_2v

584

SiC₂

Silicon dicarbide

585

C₃H₃

cyclopropenyl radical

²A^'

C_s

586

C₃H₄

cyclopropene

¹A₁

C_2v

587

CH₂CCH₂

allene

¹A₁

D_2d

588

CH₃CCH

propyne

¹A^'

C_3v

589

C₃H₅

Allyl radical

²A₂

C_2v

590

C₃H₅

Allyl radical

²A^"

C_s

591

CH₃CHCH

1-propenyl radical

²A^'

C_s

592

C₃H₆

Cyclopropane

¹A₁^'

D_3h

593

CH₂CHCH₃

Propene

¹A^'

C_s

594

C₃H₇

n-Propyl radical

²A^"

C₁

595

C₃H₇⁺

cyclopropane, protonated

596

CH₃CHCH₃

Isopropyl radical

²A

C₂

597

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

598

C₃H₈

Propane

¹A₁

C_2v

599

Si₃H₈

trisilane

600

LiCN

lithium cyanide

¹Σ

C*V LiCN

601

LiCN

lithium cyanide

¹A^'

C_s

602

LiCN

lithium cyanide

¹Σ

C*V LiNC

603

NaCN

Sodium Cyanide

¹Σ

C_∞v

604

NaCN

Sodium Cyanide

¹A

C_s

605

NaCN

Sodium Cyanide

¹Σ

C_∞v

606

ZnCN

Zinc monocyanide

²Σ

C_∞v

607

ZnNC

Zinc isocyanide

²Σ

C_∞v

608

AlCN

Aluminum monocyanide

609

AlNC

Aluminum isocyanide

610

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

611

CNN

Diazocarbene

612

NCN

Cyanoimidogen

³Σ_g

D_∞h

613

NCN

Cyanoimidogen

¹Σ_g

D_∞h

614

N₃

azide radical

²Π_g

D_∞h

615

N₃⁺

azide cation

³Σ_g

D_∞h

616

N₃⁺

azide cation

³Σ

C_∞v

617

HCCN

cyanomethylene

³A^"

C_s

618

HCCN

cyanomethylene

³Σ

C_∞v

619

HCCN

cyanomethylene

620

HN₃

hydrogen azide

¹A^'

C_s

621

HN₃⁺

Hydrazoic acid cation

622

HNCNH

diiminomethane

¹A

C₂

623

NH₂CN

cyanamide

¹A₁

C_2v

624

HNNNH⁺

1,2-Triazadienium

625

NH₂NN⁺

hydrazoic acid, protonated

626

CH₃CN

Acetonitrile

¹A₁

C_3v

627

CH₃CN^-

acetonitrile anion

²E

C_3v

628

CH₃CN^-

acetonitrile anion

²A^'

C_s

629

CHNCH₂

2H-Azirine

630

CHNHCH

1H-Azirine

631

H₂CCNH

Ethenimine

632

H₂CNCH

methyleneaminomethylene

633

HCCNH₂

Ethynamine

634

HCNCH₂⁺

2H-Azirine cation

635

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

636

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

637

NH₂CNH⁺

cyanamide, cn protonated

638

NH₃CN⁺

cyanamide, amine protonated

639

CH₂CHNH

vinylazine

²A^"

CS cis

640

CH₂CHNH

vinylazine

²A^"

CS trans

641

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

642

CH₃CHNH

ethanimine

¹A^'

CS NH down

643

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

644

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

645

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

646

CH₃CH₂NH₂

Ethylamine

647

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

648

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

649

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

650

Li₂O

dilithium oxide

¹Σ_g

D_∞h

651

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

652

Li₂S

dilithium sulfide

¹A₁

C_2v

653

Na₂O

disodium monoxide

¹Σ_g

Linear

654

Na₂O

disodium monoxide

¹A₁

C_2v

655

Na₂S

Sodium sulfide

656

Na₂S

Sodium sulfide

657

LiO₂

Lithium dioxide

658

NaO₂

Sodium superoxide

659

CCO

Dicarbon monoxide

³Σ

C_∞v

660

CCO

Dicarbon monoxide

¹Π

C_∞v

661

NCO

isocyanato radical

²Π

C_∞v

662

N₂O

Nitrous oxide

¹Σ

C_∞v

663

N₂O^-

Nitrous oxide anion

²A^'

C_s

664

NNS

Nitrogen sulfide

¹Σ

C_∞v

665

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

666

CO₂

Carbon dioxide

¹Σ_g

D_∞h

667

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

668

OCS

Carbonyl sulfide

¹Σ

C_∞v

669

CS₂

Carbon disulfide

¹Σ_g

D_∞h

670

CS₂^-

Carbon disulfide anion

²A₁

C_2v

671

TiO₂

Titanium dioxide

¹A₁

C_2v

672

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

673

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

674

OCSe

Carbonyl selenide

¹Σ

C_∞v

675

SCSe

Carbon sulfide selenide

676

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

677

CSe₂

Carbon diselenide

¹A₁

D_∞h

678

NO₂

Nitrogen dioxide

²A₁

C_2v

679

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

680

NSO

sulfinyl amidogen

681

SNO

Nitrogen oxide sulfide

682

AsO₂

Aresenic dioxide

²A₁

C_2v

683

O₃

Ozone

¹A₁

C_s

684

SO₂

Sulfur dioxide

¹A₁

C_2v

685

SSO

Disulfur monoxide

¹A^'

C_s

686

S₃

Sulfur trimer

¹A₁

C_2v

687

S₃

Sulfur trimer

688

S₃⁺

Sulfur trimer cation

²B₂

C_2v

689

SeO₂

Selenium dioxide

¹A₁

C_2v

690

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

691

HCCO

ketenyl radical

²Π

C_∞v

692

HCCO

ketenyl radical

²A^"

C_s

693

HCNO

fulminic acid

¹Σ

C_∞v

694

HCNO

fulminic acid

¹A^'

C_s

695

HNCS

Isothiocyanic acid

696

HSCN

thiocyanic acid

¹A^'

C_s

697

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

698

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

699

HCOO

formate neutral radical

²A^'

C_s

700

HOCO

Hydrocarboxyl radical

¹A^'

cis

701

HOCO

Hydrocarboxyl radical

¹A^'

trans

702

O₃H⁺

protonated ozone

¹A^'

C_s

703

O₃H⁺

protonated ozone

704

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

705

C₂H₂O

Oxirene

¹A₁

C_2v

706

CH₂CO

Ketene

¹A₁

C_2v

707

CH₂CS

Thioketene

708

Be(OH)₂

Beryllium hydroxide

709

Be(OH)₂

Beryllium hydroxide

710

NH₂NO

Nitrosamide

¹A

C₁

711

H₂COO

Dioxymethyl radical

²A^'

C_s

712

H₂COO⁺

dioxymethyl cation

²A^'

C_s

713

HCOOH

Formic acid

¹A^'

C_s

714

HCOOH

Formic acid

715

H₂O₃

Hydrogen trioxide

¹A

C₂

716

HSSSH

trisulfane

¹A^'

C_s

717

NaOCH₃

Sodium methoxide

¹A₁

C_3v

718

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

719

BH₃CO

Borane carbonyl

¹A₁

C_3v

720

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

721

CH₂COH⁺

ketene, protonated

722

CH₂NOH

formaldoxime

¹A^'

C_s

723

CH₃NO

nitrosomethane

¹A^'

C_s

724

CHONH₂

formamide

¹A^'

Planar

725

CHONH₂

formamide

¹A

Non-Planar

726

CNOH₃

1,2-oxaziridine

¹A

C₁

727

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

728

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

729

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

730

CHSNH₂

thioformamide

731

NHCHSH

Methanimidothioic acid

732

C₂H₄O

Ethylene oxide

¹A₁

C_2v

733

C₂H₄O⁺

ethylene oxide cation

734

CH₃CHO

Acetaldehyde

¹A^'

C_s

735

CH₃CHO⁺

acetaldehyde cation

736

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

737

C₂H₄S

Thiirane

¹A₁

C_2v

738

CH₂CHSH

Ethenethiol

739

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

740

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

741

NH₂CHOH⁺

Formamide, O-protonated

742

CH₂(OH)₂

methanediol

¹A

C₂

743

CH₃SSH

Hydrogen methyl disulfide

744

HSCH₂SH

Methanedithiol

745

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

746

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

747

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

748

NH₂CH₂OH

aminomethanol

749

CH₃CH₂OH

Ethanol

¹A^'

C_s

750

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

751

CH₃CH₂SH

ethanethiol

¹A^'

C_s

752

CH₃CH₂SH

ethanethiol

¹A

C₁

753

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

754

CH₃SCH₃⁺

dimethyl sulfide cation

755

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

756

CuF₂

Copper difluoride

²Π_g

D_∞h

757

CNF

iso cyanogen fluoride

¹Σ

C_∞v

758

BrCN

Cyanogen bromide

¹Σ

C_∞v

759

FBO

Boron monofluoride monoxide

760

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

761

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

762

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

763

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

764

BeBr₂

Beryllium bromide

765

CaBr₂

Calcium dibromide

766

FCO

Carbonyl fluoride

²A^'

C_s

767

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

768

ClCO

carbonyl monochloride

²A^'

C_s

769

BF₂

Boron difluoride radical

²A₁

C_2v

770

FNO

Nitrosyl fluoride

¹A^'

C_s

771

ClNO

Nitrosyl chloride

¹A^'

C_s

772

FNS

Thionitrosyl fluoride

¹A^'

C_s

773

FSN

Thiazyl fluoride

¹A^'

C_s

774

OPCl

Phosphorus oxychloride

775

CF₂

Difluoromethylene

¹A₁

D_∞h

776

CFCl

chlorofluoromethylene

¹A^'

C_s

777

SiF₂

Silicon difluoride

¹A₁

C_2v

778

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

779

GeF₂

Germanium difluoride

¹A₁

C_2v

780

GeCl₂

Germanium dichloride

¹A₁

C_2v

781

CBr₂

dibromomethylene

¹A₁

C_2v

782

CBr₂

dibromomethylene

³B₁

C_2v

783

FOO⁺

Fluorine dioxide cation

784

OClO

Chlorine dioxide

²B₁

D_∞h

785

OClO^-

Chlorine dioxide anion

¹A^'

C_s

786

ClSO

Sulfur chloride oxide

²A^"

C_s

787

BrOO

Bromine dioxide

788

OBrO

Bromine dioxide radical

²B₁

C_2v

789

PF₂

Phosphorus difluoride

790

PF₂⁺

Phosphorus difluoride cation

791

FClO

chlorosyl fluoride

¹A^'

C_s

792

ClOF

Chlorine hypofluorite

¹A^'

C_s

793

SF₂

sulfur difluoride

¹A₁

C_2v

794

SF₂^-

sulfur difluoride anion

²A^'

C_s

795

SF₂^-

sulfur difluoride anion

²Π

D_∞h

796

SCl₂

Sulfur dichloride

¹A₁

C_2v

797

SeF₂

Selenium difluoride

798

SeCl₂

Selenium Dichloride

799

SBr₂

Sulfur dibromide

800

SeBr₂

Selenium dibromide

801

F₃^-

trifluoride anion

¹Σ_g

D_∞h

802

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

803

Br₃^-

tribromide anion

804

SFCl

Sulfur chloride fluoride

805

HCCF

Fluoroacetylene

¹Σ

C_∞v

806

HCCCl

Chloroacetylene

¹Σ

C_∞v

807

HCCBr

bromoacetylene

¹Σ

C_∞v

808

HFCO⁺

formyl fluoride cation

²A^'

C_s

809

CHCl₂

dichloromethyl radical

²B₁

C_2v

810

CHCl₂

dichloromethyl radical

²A^'

C_s

811

CHF₂

difluoromethyl radical

²A

C_s

812

CHF₂⁺

difluoromethyl cation

813

CHFCl

Chlorofluoromethyl radical

814

CHFCl⁺

Chlorofluoromethyl cation

815

CHCl₂⁺

dichloromethyl cation

816

CHBr₂

dibromomethyl radical

817

NHF₂

difluoramine

818

NHCl₂

dichloroamine

819

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

820

SiH₂F₂

difluorosilane

821

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

822

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

823

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

824

CH₂Br₂

dibromomethane

¹A₁

C_2v

825

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

826

CH₃MgBr

Methyl Magnesium Bromide

827

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

828

CH₂FOH

fluoromethanol

829

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

830

CHClCH₃

1-chloroethyl radical

²A

C₁

831

C₂H₅Br

Ethyl bromide

¹A^'

C_s

832

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

833

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

834

C₄

Carbon tetramer

³Σ_g

D_∞h

835

C₄

Carbon tetramer

836

C₄H₂

Diacetylene

¹Σ_g

D_∞h

837

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

838

C₄H₄

cyclobutadiene

¹A_g

D_2h

839

C₄H₄

Tetrahedrane

840

C₄H₆

1-Methylcyclopropene

¹A

C₁

841

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

842

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

843

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

844

C₄H₈

methylcyclopropane

¹A^'

C_s

845

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

846

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

847

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

848

Li₃N

trilithium nitride

¹A^'

D_3h

849

Li₃N

trilithium nitride

¹A₁

C_3v

850

C₂N₂

Cyanogen

¹Σ_g

D_∞h

851

As₄

Arsenic tetramer

¹A₁

T_d

852

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

853

H₂CNCN

cyanamide, methylene

854

HNCCNH

Ethenediimine

855

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

856

CH₃N₃

methyl azide

¹A^'

C_s

857

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

858

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

859

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

860

C₂H₅CN

ethyl cyanide

¹A^'

C_s

861

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

862

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

863

H₂NCHCHNH₂

diaminoethylene

864

CH₇N₃

triaminomethane

865

C₄H₈

cyclobutane

¹A₁

D_2d

866

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

867

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

868

N(SiH₃)₃

trisilylamine

869

(CH₃)₃NH⁺

protonated trimethyl amine

870

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

871

C₃O

Tricarbon monoxide

¹Σ

C_∞v

872

ONNO

NO dimer

¹A_g

trans C2H

873

ONNO

NO dimer

¹A₁

cis C2V

874

S₂N₂

Disulfur dinitride

¹A_G

D_2h

875

CS₃^--

Carbonotrithioate

876

NO₃^-

nitrate anion

¹A₁^'

D_3h

877

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

878

SO₃

Sulfur trioxide

¹A₁^'

D_3h

879

SO₃^--

Sulfate dianion

880

SeO₃

selenium trioxide

¹A₁^'

D_3h

881

S₄

Sulfur tetramer

882

S₄

Sulfur tetramer

883

S₄

Sulfur tetramer

884

HNO₃

Nitric acid

¹A^'

C_s

885

NH₂NO₂

nitramide

¹A^'

C_s

886

C₃H₂O

Propadienal

887

C₃H₂O

Propadienal

888

C₂H₂O₂

Ethanedial

¹A_g

C_2h

889

H₂SO₃

Sulfurous acid

¹A^'

C_s

890

C₂H₃NO

Nitrosoethylene

891

CH₃NCO

methylisocyante

892

HOCH₂CN

cyanomethanol

893

CH₃NO₂

Methane, nitro-

¹A^'

C_s

894

NH₂COOH

Carbamic acid

¹A^'

C_s

895

NH₂COOH

Carbamic acid

¹A

C₁

896

H₃AlO₃

Aluminum hydroxide

897

CH₂CHCHO

Acrolein

¹A^'

C_s

898

CH₂CHCHO

Acrolein

899

NH₂CONH₂

Urea

¹A

C₂

900

NH₂CONH₂

Urea

¹A^'

C_s

901

NH₂CONH₂

Urea

¹A₁

C_2v

902

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

903

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

904

CH₃COCH₂

Acetonyl radical

²A^"

C_s

905

CH₂C(OH)NH₂

1-amino vinyl alchohol

906

CH₃C(OH)=NH

Ethaninidic acid

907

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

908

HCONHCH₃

N-methylformamide

¹A^'

CS cis

909

HCONHCH₃

N-methylformamide

¹A^'

CS trans

910

CH₃CSNH₂

Ethanethioamide

911

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

912

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

913

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

914

C₃H₅OH

Cyclopropanol

¹A

C₁

915

C₃H₆O

2-Propen-1-ol

¹A

C₁

916

C₃H₆O

Acetone enol

¹A^'

C_s

917

C₃H₆O

Oxetane

¹A₁

C_2v

918

C₃H₆O

Oxetane

¹A^'

C_s

919

CH₃CH₂CHO

Propanal

¹A^'

C_s

920

CH₃COCH₃

Acetone

¹A₁

C_2v

921

CH₃COCH₃^-

acetone anion

²A^'

C_s

922

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

923

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

924

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

925

C₃H₇OH

1-Propanol

926

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

927

Li₂F₂

Lithium fluoride dimer

928

FNO₂

Nitryl fluoride

¹A₁

C_2v

929

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

930

ClONO

chlorine nitrite

¹A^'

CS cis

931

CF₂O

Carbonic difluoride

¹A₁

C_2v

932

CF₂O⁺

Carbonic difluoride cation

933

Cl₂CS

Thiophosgene

¹A₁

C_2v

934

BF₃

Borane, trifluoro-

¹A^'

D_3h

935

BF₃⁺

boron trifluoride cation

²B₂

C_2v

936

BF₃⁺

boron trifluoride cation

937

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

938

BClF₂

Chlorodifluoroborane

939

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

940

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

941

BCl₃⁺

Boron Trichloride cation

942

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

943

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

944

BBr₃

Boron tribromide

¹A₁^'

D_3h

945

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

946

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

947

CF₂Cl

difluorochloromethyl radical

948

SiF₃

Silicon trifluoride radical

²A₁

C_3v

949

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

950

CFCl₂

dichlorofluoromethyl radical

951

CBr₃

tribromomethyl radical

952

ClO₂F

Chloryl fluoride

¹A^'

C_s

953

F₂SO

Thionyl Fluoride

¹A^'

C_s

954

ClOOCl

Dichlorine dioxide

¹A

C₂

955

SSCl₂

Thiothionyl chloride

956

NF₃

Nitrogen trifluoride

¹A₁

C_3v

957

NCl₃

nitrogen trichloride

¹A₁

C_3v

958

AsCl₃

Arsenous trichloride

¹A₁

C_3v

959

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

960

PBr₃

Phosphorus tribromide

¹A₁

C_3v

961

SF₃

Sulfur trifluoride

²A^'

C_s

962

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

963

ClF₃

Chlorine trifluoride

¹A₁

C_2v

964

HClO₃

Chloric Acid

¹A^'

C_s

965

HClO₃

Chloric Acid

¹A

C₁

966

CHF₃

Methane, trifluoro-

¹A₁

C_3v

967

SiHF₃

trifluorosilane

968

CDCl₃

trichloromethane-d

¹A₁

C_3v

969

CHCl₃

Chloroform

¹A₁

C_3v

970

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

971

CHFClBr

fluorochlorobromomethane

¹A

C₁

972

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

973

CHBr₂F

dibromofluoromethane

974

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

975

AsF₃H⁺

Arsenic trifluoride, protonated

976

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

977

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

978

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

979

CHBrCHBr

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

980

CHBrCHBr

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

981

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

982

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

983

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

984

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

985

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

986

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

987

CH₂BrCH₂Cl

1-bromo-2-chloroethane

988

CH₂BrCH₂Cl

1-bromo-2-chloroethane

989

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

990

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

991

CH₂CHCH₂F

Allyl Fluoride

992

CH₂CHCH₂F

Allyl Fluoride

993

CH₃CHCHF

trans-1-Fluoro-1-propene

994

CH₂FCH₂OH

2-fluoroethanol

995

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

996

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

997

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

998

CH₂FCH₂CH₃

1-Fluoropropane

999

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1000

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1001

B₅H₉

pentaborane9

1002

C₅H₄

pentatetraene

1003

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1004

C₅H₆

Propellane

¹A₁

D_3h

1005

C₅H₈

Bicyclo[1.1.1]pentane

1006

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1007

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1008

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1009

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1010

C₄H₄N

pyrrolide radical

²A₂

C_2v

1011

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1012

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1013

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1014

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1015

C₄H₅N

Pyrrole

¹A₁

C_2v

1016

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1017

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1018

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1019

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1020

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1021

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1022

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1023

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1024

B₂O₃

diboron trioxide

1025

B₂O₃

diboron trioxide

1026

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1027

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1028

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1029

HOONO₂

peroxy nitric acid

¹A

C₁

1030

HSO₄^-

bisulfate anion

¹A^'

C_s

1031

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1032

CHOOCHO

diformyl ether

1033

H₂SeO₄

Selenic acid

¹A

C₂

1034

C₃H₃NO

Isoxazole

¹A^'

C_s

1035

C₃H₃NO

Oxazole

¹A^'

C_s

1036

C₃H₃NS

Thiazole

1037

C₄H₄O

Furan

¹A₁

C₂

1038

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1039

C₄H₄Se

selenophene

1040

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1041

HOCHCCHOH

allenediol

¹A

C₂

1042

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1043

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1044

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1045

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1046

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1047

CH₂CHSCHCH₂

Divinyl sulfide

1048

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1049

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1050

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1051

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1052

C₄H₁₀O

1-Butanol

¹A^'

C_s

1053

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1054

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1055

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1056

C₄H₉SH

1-Butanethiol

1057

BrONO₂

Bromine nitrate

¹A^'

C_s

1058

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1059

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1060

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1061

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1062

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1063

CCl₄

Carbon tetrachloride

¹A₁

T_d

1064

CBrCl₂F

bromodichlorofluoromethane

1065

CBr₂ClF

dibromochlorofluoromethane

1066

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1067

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1068

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1069

CBr₄

Carbon tetrabromide

¹A₁

T_d

1070

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1071

GeBr₄

Germanium tetrabromide

1072

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1073

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1074

SeF₄

Selenium tetrafluoride

1075

SCl₄

Sulfur tetrachloride

1076

CF₃OH

trifluoromethanol

¹A^'

C_s

1077

CH₂ClCCCl

1,3-dichloropropyne

1078

CHCl₂CCH

3,3-dichloropropyne

1079

CHCl₂CHO

dichloroacetaldehyde

1080

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1081

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1082

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1083

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1084

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1085

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1086

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1087

CH₂FCH₂CH₂F

1,3-difluoropropane

1088

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1089

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1090

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1091

C₂H₂N₂O

Furazan

1092

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1093

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1094

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1095

C₆H₅^-

phenyl anion

¹A₁

C_2v

1096

C₆H₆

Prismane

1097

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1098

C₆H₆

Benzene

¹A_1g

D_6h

1099

C₆H₆

Benzvalene

¹A₁

C_2v

1100

C₆H₆

Dewar Benzene

1101

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1102

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1103

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1104

C₆H₈

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

¹A^'

C_2h

1105

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1106

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1107

C₆H₁₂

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

¹A^'

C_s

1108

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1109

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1110

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1111

C₆H₁₂

hex-1-ene

¹A^'

C_s

1112

N₃P₃

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

1113

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1114

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1115

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1116

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1117

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1118

C₃H₂O₃

vinylene carbonate

1119

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1120

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1121

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1122

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1123

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1124

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1125

C₅H₆O

2H-Pyran

1126

C₅H₆O

Pentadienal

1127

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1128

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1129

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1130

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1131

C₅H₈O

Cyclopentanone

¹A

C₂

1132

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1133

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1134

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1135

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1136

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1137

C₄F₂

difluorobutadiyne

1138

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1139

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1140

C₂ClF₃

Ethene, chlorotrifluoro-

1141

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1142

CFClCClF

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

¹A_G

C_2h

1143

CFClCFCl

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

¹A₁

C_2v

1144

C₂Br₄

tetrabromoethene

1145

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1146

SiF₅^-

silicon pentafluoride anion

1147

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1148

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1149

SF₅

Sulfur pentafluoride

²A₁

C_4v

1150

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1151

CHFClCHClF

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

¹A_G

C_i

1152

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1153

CHFClCHFCl

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

¹A

C₂

1154

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1155

CHCl₂CHCl₂

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

1156

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1157

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1158

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1159

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1160

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1161

C₄H₈O₂

Butanoic acid

¹A

C₁

1162

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1163

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1164

C₇H₁₄

cycloheptane

¹A

C₂

1165

CH(CN)₃

tricyanomethane

1166

HN=C=C(CN)₂

Dicyanoketenimine

1167

C₆H₁₅N

triethylamine

¹A

C₃

1168

C₅H₄O₂

furfural

¹A^'

OCCO cis

1169

C₅H₄O₂

furfural

¹A^'

OCCO trans

1170

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1171

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1172

C₅H₈O₂

Acetylacetone

¹A

C₂

1173

C₇H₁₀

Norbornene

1174

C₆H₁₂O

Oxepane

1175

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1176

F₂CCCF₂

tetrafluoroallene

1177

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1178

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1179

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1180

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1181

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1182

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1183

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1184

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1185

C₈H₆

Calicene

¹A₁

C_2v

1186

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1187

C₈H₆

Pentalene

¹A_g

C_2h

1188

C₈H₈

cubane

¹A_1G

O_h

1189

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1190

C₈H₁₆

cyclooctane

¹A₁

D_4d

1191

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1192

S₄N₄

Tetrasulfur tetranitride

1193

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1194

C₅H₉NO₂

Proline

¹A

C₁

1195

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1196

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1197

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1198

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1199

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1200

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1201

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1202

C₆H₄Cl₂

1,4-dichlorobenzene

1203

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1204

C₉H₈

Indene

¹A^'

C_s

1205

C₉H₈

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

¹A₁

D_2d

1206

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1207

C₉H₂₀

Nonane

¹A₁

C_2v

1208

C(CN)₄

tetracyanomethane

¹A₁

T_d

1209

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1210

CH₃COC₆H₅

acetophenone

¹A

C₁

1211

C₃F₆

hexafluoropropene

1212

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1213

C₈H₁₈O

1-Octanol

1214

C₁₀H₈

Azulene

¹A₁

C_2v

1215

C₁₀H₈

naphthalene

¹A_g

D_2h

1216

C₁₀H₁₀

bullvalene

1217

C₁₀H₂₂

Decane

¹A_G

C_2h

1218

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1219

C₁₂H₈

biphenylene

¹A_g

D_2h

1220

C₁₂H₁₀

Heptalene

¹A

C₂

1221

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1222

S₂F₁₀

disulphur decafluoride

1223

C₁₃H₁₀

Fluorene

1224

C₁₄H₁₄

Bibenzyl

¹A

C₂

1225

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1226

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1227

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1228

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1229

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	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	BH₂	boron dihydride	bh2
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃^-	boron trihydride anion	bh3-
48	AlH₃⁺	aluminum trihydride cation	alh3+
49	AlH₄^-	Aluminum tetrahydride anion	alh4-
50	C^-	Carbon atom anion	c-
51	Ti	Titanium atom	ti
52	Ti^-	Titanium atom anion	ti-
53	Ti⁺	Titanium atom cation	ti+
54	Sn	Tin atom	sn
55	Sn⁺	Tin cation	sn+
56	CH^-	methylidyne anion	ch-
57	CH⁺	Methylidyne cation	ch+
58	SiH₂^-	silicon dihydride anion	sih2-
59	SiH₂⁺	silicon dihydride cation	sih2+
60	SiH₃^-	Silyl anion	sih3-
61	CH₄⁺	Methane cation	ch4+
62	SiH₄⁺	Silane cation	sih4+
63	SnH₄	Stannane	snh4
64	N^-	Nitrogen atom anion	n-
65	P^-	Phosphorus atom anion	p-
66	P⁺	Phosphorus atom cation	p+
67	Sb	Antimony atom	sb
68	NH	Imidogen	nh
69	NH^-	Imidogen anion	nh-
70	NH⁺	imidogen cation	nh+
71	PH^-	phosphorus monohydride anion	ph-
72	PH⁺	phosphorus monohydride cation	ph+
73	SbH	Antimony monohydride	sbh
74	ND₂	Amidogen-d2	nd2
75	NH₂^-	amino anion	nh2-
76	PH₂	Phosphino radical	ph2
77	PH₂^-	Phosphino anion	ph2-
78	PH₂⁺	Phosphino cation	ph2+
79	AsH₂	Arsenic dihydride	ash2
80	ND₃	Ammonia-d3	nd3
81	SbH₃	Stibine	sbh3
82	O^-	Oxygen atom anion	o-
83	Cr	Chromium atom	cr
84	Te	Tellurium atom	te
85	Te⁺	Tellurium atom cation	te+
86	DO	Hydroxyl-d	od
87	DS	Mercapto-d	ds
88	TeH	Telluryl radical	teh
89	D₂O	Deuterium oxide	d2o
90	D₂S	Hydrogen sulfide-d2	d2s
91	H₂Te	Hydrogen Telluride	h2te
92	Mn	Manganese atom	mn
93	I	Iodine atom	iodine
94	I^-	Iodine atom anion	iodine-
95	I⁺	Iodine atom cation	iodine+
96	DF	Hydrofluoric acid-d	df
97	DCl	Hydrochloric acid-d	dcl
98	HI	Hydrogen iodide	hi
99	HI⁺	Hydrogen iodide cation	hi+
100	H₂F⁺	dihydrogen fluoride cation	h2f+
101	H₂I⁺	Iodonium	h2i+
102	Ne^-	Neon atom anion	ne-
103	Ar^-	Argon atom anion	ar-
104	Ar⁺	Argon atom cation	ar+
105	Fe	Iron atom	fe
106	Xe	Xenon atom	xe
107	NeH⁺	neon hydrogen cation	neh+
108	XeH⁺	Xenon, protonated	xeh+
109	Co	Cobalt atom	cobalt
110	Ni	Nickel atom	ni
111	Li₂^-	lithium diatomic anion	li2-
112	NaLi^-	lithium sodium anion	lina-
113	NaLi⁺	lithium sodium cation	lina+
114	LiK	Lithium Potassium	lik
115	NaK	Sodium Potassium	nak
116	NaK⁺	Sodium Potassium diatomic cation	nak+
117	K₂	Potassium diatomic	k2
118	Cu₂	Copper diatomic	cu2
119	LiBe	Lithium Beryllium	libe
120	LiMg	Lithium magnesium	limg
121	NaBe	Sodium Beryllium	nabe
122	NaMg	Sodium Magnesium	namg
123	Be₂^-	Beryllium diatomic anion	be2-
124	Be₂⁺	Beryllium diatomic cation	be2+
125	Mg₂^-	magnesium diatomic anion	mg2-
126	Mg₂⁺	magnesium diatomic cation	mg2+
127	B₂^-	Boron diatomic anion	b2-
128	Al₂	Aluminum diatomic	al2
129	Al₂^-	aluminum diatomic anion	al2-
130	Al₂⁺	aluminum diatomic cation	al2+
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	C₂H₆⁺	ethane cation	c2h6+
149	CH₃SiH₃	methyl silane	ch3sih3
150	GeH₃CH₃	methyl germane	geh3ch3
151	C₂H₇⁺	Ethane, protonated	c2h7+
152	LiN⁺	Lithium Nitride cation	lin+
153	BeN^-	Beryllium mononitride anion	ben-
154	BN^-	boron nitride anion	bn-
155	AlN^-	aluminum mononitride anion	aln-
156	AlN⁺	aluminum mononitride cation	aln+
157	BN⁺	boron nitride cation	bn+
158	AlN	Aluminum nitride	aln
159	CN⁺	Cyano cation	cn+
160	CP	Carbon monophosphide	cp
161	CP^-	carbon monophosphide anion	cp-
162	CP⁺	carbon monophosphide cation	cp+
163	SiN	Silicon nitride	sin
164	SiN^-	silicon mononitride anion	sin-
165	SiN⁺	silicon mononitride cation	sin+
166	SiP^-	Silicon monophosphide anion	sip-
167	SiP⁺	Silicon monophosphide cation	sip+
168	TiN	Titanium mononitride	tin
169	PN^-	phosphorus nitride anion	pn-
170	PN⁺	phosphorus nitride cation	pn+
171	P₂^-	phosphorus diatomic anion	p2-
172	P₂⁺	phosphorus diatomic cation	p2+
173	SbN	Antimony nitride	sbn
174	As₂	Arsenic diatomic	as2
175	HNB	hydrogen nitrogen boron	hnb
176	HNC	hydrogen isocyanide	hnc
177	HCN^-	Hydrogen cyanide anion	hcn-
178	HCP	Phosphaethyne	hcp
179	NNH	Dinitrogen monohydride	nnh
180	HPO	Hydrogen phosphorus oxide	hpo
181	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
182	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
183	H₂CN⁺	hydrocyanonium cation	h2cn+
184	HCNH⁺	N-protonated HCN	hcnh+
185	P₂H₄	Diphosphine	p2h4
186	CH₃PH₂	Methyl phosphine	ch3ph2
187	CH₃NH₃⁺	protonated methylamine	ch3nh3+
188	LiO^-	lithium oxide anion	lio-
189	LiO⁺	lithium oxide cation	lio+
190	NaO^-	sodium oxide anion	nao-
191	NaO⁺	sodium oxide cation	nao+
192	KO	Potassium monoxide	ko
193	KO⁺	Potassium monoxide cation	ko+
194	CuO	Copper Monoxide	cuo
195	BeO^-	Beryllium monoxide anion	beo-
196	BeS	beryllium sulfide	bes
197	MgO	magnesium oxide	mgo
198	MgO^-	magnesium oxide anion	mgo-
199	MgO⁺	magnesium oxide cation	mgo+
200	MgS	magnesium sulfide	mgs
201	MgS^-	magnesium sulfide anion	mgs-
202	MgS⁺	magnesium sulfide cation	mgs+
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	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
261	H₂ONH₃	Water Ammonia Dimer	h2onh3
262	LiCl^-	lithium chloride anion	licl-
263	LiCl⁺	lithium chloride cation	licl+
264	NaF^-	sodium fluoride anion	naf-
265	KF	Potassium Fluoride	kf
266	NaCl^-	sodium chloride anion	nacl-
267	NaCl⁺	sodium chloride cation	nacl+
268	KCl	Potassium Chloride	kcl
269	CuF	Copper monofluoride	cuf
270	LiBr^-	lithium bromide anion	libr-
271	LiBr⁺	lithium bromide cation	libr+
272	CuCl	Copper monochloride	cucl
273	NaBr	Sodium Bromide	nabr
274	NaBr^-	sodium bromide anion	nabr-
275	NaBr⁺	sodium bromide cation	nabr+
276	KBr	Potassium Bromide	kbr
277	LiI	Lithium Iodide	lii
278	NaI	Sodium Iodide	nai
279	KI	Potassium Iodide	ki
280	LiF^-	lithium fluoride anion	lif-
281	BeF	Beryllium monofluoride	bef
282	BeF⁺	Beryllium monofluoride cation	bef+
283	BeCl	beryllium monochloride	becl
284	MgF	Magnesium monofluoride	mgf
285	MgF^-	magnesium fluoride anion	mgf-
286	CaF	Calcium monofluoride	caf
287	MgCl	magnesium monochloride	mgcl
288	MgCl^-	magnesium monochloride anion	mgcl-
289	MgCl⁺	magnesium monochloride cation	mgcl+
290	CaCl	calcium monochloride	cacl
291	ZnF^-	Zinc monofluoride anion	znf-
292	ZnF⁺	Zinc monofluoride cation	znf+
293	ZnCl	Zinc monochloride	zncl
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	CHBr	bromomethylene	chbr
343	DOCl	Hypochlorous acid-d	docl
344	HOI	Hypoiodous acid	hoi
345	FHF	Hydrogen difluoride	fhf
346	FHF^-	Hydrogen difluoride anion	fhf-
347	NH₂F	monofluoroamine	nh2f
348	H₂F₂	Hydrogen fluoride dimer	h2f2
349	CH₃I	methyl iodide	ch3i
350	SiH₃I	Silyl Iodide	sih3i
351	Ne₂	Neon diatomic	ne2
352	C₃⁺	carbon trimer cation	c3+
353	C₃H₃	Propargyl radical	propargyl
354	C₃H₃^-	Propargyl anion	c3h3-
355	C₃H₃⁺	cyclopropenyl cation	cpr+
356	C₃H₃⁺	Propargyl cation	c3h3+
357	C₃H₅⁺	Allyl cation	allyl+
358	Zn(CH₃)₂	dimethyl zinc	dmz
359	SiH₂(CH₃)₂	dimethylsilane	dms
360	KCN	Potassium cyanide	kcn
361	CuCN	Copper cyanide	cucn
362	N₃^-	azide anion	n3-
363	HCNN	diazomethyl radical	hcnn
364	CH₂N₂	diazirine	ch2n2
365	CH₂NN	diazomethane	ch2nn
366	CH₃CN⁺	Acetonitrile cation	ch3cn+
367	CH₃NC	methyl isocyanide	ch3nc
368	NHCHNH₂	aminomethanimine	cn2h4
369	C₂H₅N	Aziridine	c2h5n
370	CH₂CHNH₂	aminoethene	aminoethene
371	CH₂NCH₃	N-methylmethanimine	nmm
372	NH₂BHNH₂	diaminoborane	nh2bhnh2
373	CH₃NHCH₃	Dimethylamine	ch3nhch3
374	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
375	Li₂O⁺	dilithium oxide cation	li2o+
376	CNO^-	fulminate	cno-
377	NCO^-	cyanate	nco-
378	SCN	thiocyanato radical	scn
379	SCN^-	thiocyanide anion	scn-
380	BO₂	Boron dioxide	bo2
381	BO₂^-	Boron dioxide anion	bo2-
382	BO₂⁺	Boron dioxide cation	bo2+
383	N₂O⁺	Nitrous oxide cation	n2o+
384	CO₂^-	Carbon dioxide anion	co2-
385	OCS⁺	Carbonyl sulfide cation	cos+
386	SiO₂	silicon dioxide	sio2
387	CS₂⁺	Carbon disulfide cation	cs2+
388	SCTe	Carbon sulfide Telluride	scte
389	NO₂^-	Nitrogen dioxide anion	no2-
390	PO₂	Phosphorus dioxide	po2
391	PO₂^-	Phosphorus dioxide anion	po2-
392	PO₂⁺	Phosphorus dioxide cation	po2+
393	O₃^-	Ozone anion	o3-
394	O₃⁺	Ozone cation	o3+
395	SO₂^-	Sulfur dioxide anion	so2-
396	SO₂⁺	Sulfur dioxide cation	so2+
397	S₃^-	Sulfur trimer anion	s3-
398	TeO₂	Tellurium Dioxide	teo2
399	CS₂H⁺	Carbon disulfide, protonated	cs2h+
400	HNCO	Isocyanic acid	hnco
401	HOCN	cyanic acid	hocn
402	HCO₂^-	formate anion	hco2-
403	HNNO	nitrosoazane	hnno
404	HOCO⁺	Hydrocarboxyl cation	hoco+
405	HNO₂	Nitrous acid	hno2
406	HNO₂⁺	nitrous acid cation	hno2+
407	CH₂CO⁺	Ketene cation	ch2co+
408	HCCOH	ethynol	hccoh
409	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
410	CH₂O₂	Dioxirane	diox
411	CH₂CHO	Vinyloxy radical	ch2cho
412	CH₃CO	Acetyl radical	ch3co
413	CH₃CO^-	Acetyl anion	ch3co-
414	CH₃CO⁺	acetyl cation	ch3co+
415	CH₂OOH	CH2OOH radical	ch2ooh
416	CH₃OO	methylperoxy radical	ch3oo
417	CH₃OO^-	methylperoxy anion	ch3oo-
418	CH₃OO⁺	methylperoxy cation	ch3oo+
419	CH₂CHOH	ethenol	ch2choh
420	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
421	CH₃OOH	Methyl peroxide	ch3ooh
422	H₂OH₂CO	water formaldehyde dimer	h2oh2co
423	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
424	CH₃CH₂O	Ethoxy radical	ethoxy
425	CH₃OCH₂	methoxymethyl radical	ch3och2
426	CH₃OHH₂O	methanol water dimer	ch3ohh2o
427	H₂OCH₃OH	water methanol dimer	h2och3oh
428	ZnF₂	Zinc difluoride	znf2
429	FCN	Cyanogen fluoride	fcn
430	ClCN	chlorocyanogen	clcn
431	ICN	Cyanogen iodide	icn
432	MgCl₂	Magnesium dichloride	mgcl2
433	ZnCl₂	Zinc dichloride	zncl2
434	CaF₂	Calcium difluoride	caf2
435	BrNO	Nitrosyl bromide	brno
436	INO	Nitrosyl iodide	ino
437	CF₂^-	Difluoromethylene anion	cf2-
438	CF₂⁺	Difluoromethylene cation	cf2+
439	CCl₂	dichloromethylene	ccl2
440	CCl₂^-	dichloromethylene anion	ccl2-
441	CCl₂⁺	dichloromethylene cation	ccl2+
442	SiCl₂	Dichlorosilylene	sicl2
443	FOO	Dioxygen monofluoride radical	foo
444	ClOO	chloroperoxy radical	cloo
445	ClOO⁺	chloroperoxy cation	cloo+
446	OClO⁺	Chlorine dioxide cation	oclo+
447	ClS₂	Sulfur chloride	cls2
448	NF₂	Difluoroamino radical	nf2
449	NF₂⁺	Difluoroamino cation	nf2+
450	F₂O	Difluorine monoxide	f2o
451	SF₂⁺	sulfur difluoride cation	sf2+
452	Cl₂O	Dichlorine monoxide	cl2o
453	BrOCl	Bromine hypochlorite	brocl
454	BrOBr	Bromine oxide	brobr
455	I₃^-	triiodide	i3-
456	HCCF⁺	fluoroacetylene cation	hccf+
457	HFCO	formyl fluoride	hfco
458	COHCl	Formyl chloride	cohcl
459	COHBr	Formyl bromide	cohbr
460	BHF₂	Difluoroborane	bhf2
461	BHCl₂	Borane, dichloro-	bhcl2
462	HOClO	Chlorous acid	hoclo
463	CH₂FCl	fluorochloromethane	ch2fcl
464	CH₂FI	fluoroiodomethane	ch2fi
465	CH₂ClI	chloroiodomethane	ch2cli
466	CH₂BrI	bromoiodomethane	ch2bri
467	CH₂I₂	Diiodomethane	ch2i2
468	CH₂CHF⁺	fluoroethene cation	ch2chf+
469	C₂H₃Cl	Ethene, chloro-	ch2chcl
470	C₂H₃Br	vinyl bromide	c2h3br
471	C₂H₃I	Vinyl iodide	c2h3i
472	CH₃OCl	methyl hypochlorite	ch3ocl
473	C₂H₅F	fluoroethane	c2h5f
474	CH₃CH₂Cl	Ethyl chloride	c2h5cl
475	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
476	C₂H₅I	Ethyl iodide	c2h5i
477	XeF₂	Xenon difluoride	xef2
478	C₄⁺	Carbon tetramer cation	c4+
479	C₂H₃CCH	1-Buten-3-yne	c2h3cch
480	H₂CCCCH₂	Butatriene	h2cccch2
481	C₄H₆	Cyclobutene	c822355
482	C₄H₆	Methylenecyclopropane	c6142730
483	CH₂CCHCH₃	1,2-Butadiene	butad12
484	CH₃CCCH₃	2-Butyne	c503173
485	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
486	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
487	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
488	B(CH₃)₃	trimethylborane	bme3
489	Al(CH₃)₃	trimethyl aluminum	tma
490	C(CH₃)₃	Tert-butyl radical	tbutyl
491	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
492	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
493	CH₃CH(CH₃)CH₃	Isobutane	isobutane
494	SiH(CH₃)₃	trimethylsilane	trimsi
495	C₂N₂⁺	Cyanogen cation	c2n2+
496	P₄	Phosphorus tetramer	p4
497	HCCCN	Cyanoacetylene	hcccn
498	C₃H₃N	acrylonitrile	ch2chcn
499	CH₅N₃	Guanidine	guanidine
500	CH₆N₃⁺	guanidinium	ch6n3+

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+

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

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

100

H₂F⁺

dihydrogen fluoride cation

h2f+

101

H₂I⁺

Iodonium

h2i+

102

Ne^-

Neon atom anion

ne-

103

Ar^-

Argon atom anion

ar-

104

Ar⁺

Argon atom cation

ar+

105

Iron atom

106

Xenon atom

107

NeH⁺

neon hydrogen cation

neh+

108

XeH⁺

Xenon, protonated

xeh+

109

Cobalt atom

cobalt

110

Nickel atom

111

Li₂^-

lithium diatomic anion

li2-

112

NaLi^-

lithium sodium anion

lina-

113

NaLi⁺

lithium sodium cation

lina+

114

LiK

Lithium Potassium

lik

115

NaK

Sodium Potassium

nak

116

NaK⁺

Sodium Potassium diatomic cation

nak+

117

K₂

Potassium diatomic

118

Cu₂

Copper diatomic

cu2

119

LiBe

Lithium Beryllium

libe

120

LiMg

Lithium magnesium

limg

121

NaBe

Sodium Beryllium

nabe

122

NaMg

Sodium Magnesium

namg

123

Be₂^-

Beryllium diatomic anion

be2-

124

Be₂⁺

Beryllium diatomic cation

be2+

125

Mg₂^-

magnesium diatomic anion

mg2-

126

Mg₂⁺

magnesium diatomic cation

mg2+

127

B₂^-

Boron diatomic anion

b2-

128

Al₂

Aluminum diatomic

al2

129

Al₂^-

aluminum diatomic anion

al2-

130

Al₂⁺

aluminum diatomic cation

al2+

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

C₂H₆⁺

ethane cation

c2h6+

149

CH₃SiH₃

methyl silane

ch3sih3

150

GeH₃CH₃

methyl germane

geh3ch3

151

C₂H₇⁺

Ethane, protonated

c2h7+

152

LiN⁺

Lithium Nitride cation

lin+

153

BeN^-

Beryllium mononitride anion

ben-

154

BN^-

boron nitride anion

bn-

155

AlN^-

aluminum mononitride anion

aln-

156

AlN⁺

aluminum mononitride cation

aln+

157

BN⁺

boron nitride cation

bn+

158

AlN

Aluminum nitride

aln

159

CN⁺

Cyano cation

cn+

160

Carbon monophosphide

161

CP^-

carbon monophosphide anion

cp-

162

CP⁺

carbon monophosphide cation

cp+

163

SiN

Silicon nitride

sin

164

SiN^-

silicon mononitride anion

sin-

165

SiN⁺

silicon mononitride cation

sin+

166

SiP^-

Silicon monophosphide anion

sip-

167

SiP⁺

Silicon monophosphide cation

sip+

168

TiN

Titanium mononitride

tin

169

PN^-

phosphorus nitride anion

pn-

170

PN⁺

phosphorus nitride cation

pn+

171

P₂^-

phosphorus diatomic anion

p2-

172

P₂⁺

phosphorus diatomic cation

p2+

173

SbN

Antimony nitride

sbn

174

As₂

Arsenic diatomic

as2

175

HNB

hydrogen nitrogen boron

hnb

176

HNC

hydrogen isocyanide

hnc

177

HCN^-

Hydrogen cyanide anion

hcn-

178

HCP

Phosphaethyne

hcp

179

NNH

Dinitrogen monohydride

nnh

180

HPO

Hydrogen phosphorus oxide

hpo

181

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

182

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

183

H₂CN⁺

hydrocyanonium cation

h2cn+

184

HCNH⁺

N-protonated HCN

hcnh+

185

P₂H₄

Diphosphine

p2h4

186

CH₃PH₂

Methyl phosphine

ch3ph2

187

CH₃NH₃⁺

protonated methylamine

ch3nh3+

188

LiO^-

lithium oxide anion

lio-

189

LiO⁺

lithium oxide cation

lio+

190

NaO^-

sodium oxide anion

nao-

191

NaO⁺

sodium oxide cation

nao+

192

Potassium monoxide

193

KO⁺

Potassium monoxide cation

ko+

194

CuO

Copper Monoxide

cuo

195

BeO^-

Beryllium monoxide anion

beo-

196

BeS

beryllium sulfide

bes

197

MgO

magnesium oxide

mgo

198

MgO^-

magnesium oxide anion

mgo-

199

MgO⁺

magnesium oxide cation

mgo+

200

MgS

magnesium sulfide

mgs

201

MgS^-

magnesium sulfide anion

mgs-

202

MgS⁺

magnesium sulfide cation

mgs+

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

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

261

H₂ONH₃

Water Ammonia Dimer

h2onh3

262

LiCl^-

lithium chloride anion

licl-

263

LiCl⁺

lithium chloride cation

licl+

264

NaF^-

sodium fluoride anion

naf-

265

Potassium Fluoride

266

NaCl^-

sodium chloride anion

nacl-

267

NaCl⁺

sodium chloride cation

nacl+

268

KCl

Potassium Chloride

kcl

269

CuF

Copper monofluoride

cuf

270

LiBr^-

lithium bromide anion

libr-

271

LiBr⁺

lithium bromide cation

libr+

272

CuCl

Copper monochloride

cucl

273

NaBr

Sodium Bromide

nabr

274

NaBr^-

sodium bromide anion

nabr-

275

NaBr⁺

sodium bromide cation

nabr+

276

KBr

Potassium Bromide

kbr

277

LiI

Lithium Iodide

lii

278

NaI

Sodium Iodide

nai

279

Potassium Iodide

280

LiF^-

lithium fluoride anion

lif-

281

BeF

Beryllium monofluoride

bef

282

BeF⁺

Beryllium monofluoride cation

bef+

283

BeCl

beryllium monochloride

becl

284

MgF

Magnesium monofluoride

mgf

285

MgF^-

magnesium fluoride anion

mgf-

286

CaF

Calcium monofluoride

caf

287

MgCl

magnesium monochloride

mgcl

288

MgCl^-

magnesium monochloride anion

mgcl-

289

MgCl⁺

magnesium monochloride cation

mgcl+

290

CaCl

calcium monochloride

cacl

291

ZnF^-

Zinc monofluoride anion

znf-

292

ZnF⁺

Zinc monofluoride cation

znf+

293

ZnCl

Zinc monochloride

zncl

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

CHBr

bromomethylene

chbr

343

DOCl

Hypochlorous acid-d

docl

344

HOI

Hypoiodous acid

hoi

345

FHF

Hydrogen difluoride

fhf

346

FHF^-

Hydrogen difluoride anion

fhf-

347

NH₂F

monofluoroamine

nh2f

348

H₂F₂

Hydrogen fluoride dimer

h2f2

349

CH₃I

methyl iodide

ch3i

350

SiH₃I

Silyl Iodide

sih3i

351

Ne₂

Neon diatomic

ne2

352

C₃⁺

carbon trimer cation

c3+

353

C₃H₃

Propargyl radical

propargyl

354

C₃H₃^-

Propargyl anion

c3h3-

355

C₃H₃⁺

cyclopropenyl cation

cpr+

356

C₃H₃⁺

Propargyl cation

c3h3+

357

C₃H₅⁺

Allyl cation

allyl+

358

Zn(CH₃)₂

dimethyl zinc

dmz

359

SiH₂(CH₃)₂

dimethylsilane

dms

360

KCN

Potassium cyanide

kcn

361

CuCN

Copper cyanide

cucn

362

N₃^-

azide anion

n3-

363

HCNN

diazomethyl radical

hcnn

364

CH₂N₂

diazirine

ch2n2

365

CH₂NN

diazomethane

ch2nn

366

CH₃CN⁺

Acetonitrile cation

ch3cn+

367

CH₃NC

methyl isocyanide

ch3nc

368

NHCHNH₂

aminomethanimine

cn2h4

369

C₂H₅N

Aziridine

c2h5n

370

CH₂CHNH₂

aminoethene

371

CH₂NCH₃

N-methylmethanimine

nmm

372

NH₂BHNH₂

diaminoborane

nh2bhnh2

373

CH₃NHCH₃

Dimethylamine

ch3nhch3

374

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

375

Li₂O⁺

dilithium oxide cation

li2o+

376

CNO^-

fulminate

cno-

377

NCO^-

cyanate

nco-

378

SCN

thiocyanato radical

scn

379

SCN^-

thiocyanide anion

scn-

380

BO₂

Boron dioxide

bo2

381

BO₂^-

Boron dioxide anion

bo2-

382

BO₂⁺

Boron dioxide cation

bo2+

383

N₂O⁺

Nitrous oxide cation

n2o+

384

CO₂^-

Carbon dioxide anion

co2-

385

OCS⁺

Carbonyl sulfide cation

cos+

386

SiO₂

silicon dioxide

sio2

387

CS₂⁺

Carbon disulfide cation

cs2+

388

SCTe

Carbon sulfide Telluride

scte

389

NO₂^-

Nitrogen dioxide anion

no2-

390

PO₂

Phosphorus dioxide

po2

391

PO₂^-

Phosphorus dioxide anion

po2-

392

PO₂⁺

Phosphorus dioxide cation

po2+

393

O₃^-

Ozone anion

o3-

394

O₃⁺

Ozone cation

o3+

395

SO₂^-

Sulfur dioxide anion

so2-

396

SO₂⁺

Sulfur dioxide cation

so2+

397

S₃^-

Sulfur trimer anion

s3-

398

TeO₂

Tellurium Dioxide

teo2

399

CS₂H⁺

Carbon disulfide, protonated

cs2h+

400

HNCO

Isocyanic acid

hnco

401

HOCN

cyanic acid

hocn

402

HCO₂^-

formate anion

hco2-

403

HNNO

nitrosoazane

hnno

404

HOCO⁺

Hydrocarboxyl cation

hoco+

405

HNO₂

Nitrous acid

hno2

406

HNO₂⁺

nitrous acid cation

hno2+

407

CH₂CO⁺

Ketene cation

ch2co+

408

HCCOH

ethynol

hccoh

409

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

410

CH₂O₂

Dioxirane

diox

411

CH₂CHO

Vinyloxy radical

ch2cho

412

CH₃CO

Acetyl radical

ch3co

413

CH₃CO^-

Acetyl anion

ch3co-

414

CH₃CO⁺

acetyl cation

ch3co+

415

CH₂OOH

CH2OOH radical

ch2ooh

416

CH₃OO

methylperoxy radical

ch3oo

417

CH₃OO^-

methylperoxy anion

ch3oo-

418

CH₃OO⁺

methylperoxy cation

ch3oo+

419

CH₂CHOH

ethenol

ch2choh

420

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

421

CH₃OOH

Methyl peroxide

ch3ooh

422

H₂OH₂CO

water formaldehyde dimer

h2oh2co

423

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

424

CH₃CH₂O

Ethoxy radical

ethoxy

425

CH₃OCH₂

methoxymethyl radical

ch3och2

426

CH₃OHH₂O

methanol water dimer

ch3ohh2o

427

H₂OCH₃OH

water methanol dimer

h2och3oh

428

ZnF₂

Zinc difluoride

znf2

429

FCN

Cyanogen fluoride

fcn

430

ClCN

chlorocyanogen

clcn

431

ICN

Cyanogen iodide

icn

432

MgCl₂

Magnesium dichloride

mgcl2

433

ZnCl₂

Zinc dichloride

zncl2

434

CaF₂

Calcium difluoride

caf2

435

BrNO

Nitrosyl bromide

brno

436

INO

Nitrosyl iodide

ino

437

CF₂^-

Difluoromethylene anion

cf2-

438

CF₂⁺

Difluoromethylene cation

cf2+

439

CCl₂

dichloromethylene

ccl2

440

CCl₂^-

dichloromethylene anion

ccl2-

441

CCl₂⁺

dichloromethylene cation

ccl2+

442

SiCl₂

Dichlorosilylene

sicl2

443

FOO

Dioxygen monofluoride radical

foo

444

ClOO

chloroperoxy radical

cloo

445

ClOO⁺

chloroperoxy cation

cloo+

446

OClO⁺

Chlorine dioxide cation

oclo+

447

ClS₂

Sulfur chloride

cls2

448

NF₂

Difluoroamino radical

nf2

449

NF₂⁺

Difluoroamino cation

nf2+

450

F₂O

Difluorine monoxide

f2o

451

SF₂⁺

sulfur difluoride cation

sf2+

452

Cl₂O

Dichlorine monoxide

cl2o

453

BrOCl

Bromine hypochlorite

brocl

454

BrOBr

Bromine oxide

brobr

455

I₃^-

triiodide

i3-

456

HCCF⁺

fluoroacetylene cation

hccf+

457

HFCO

formyl fluoride

hfco

458

COHCl

Formyl chloride

cohcl

459

COHBr

Formyl bromide

cohbr

460

BHF₂

Difluoroborane

bhf2

461

BHCl₂

Borane, dichloro-

bhcl2

462

HOClO

Chlorous acid

hoclo

463

CH₂FCl

fluorochloromethane

ch2fcl

464

CH₂FI

fluoroiodomethane

ch2fi

465

CH₂ClI

chloroiodomethane

ch2cli

466

CH₂BrI

bromoiodomethane

ch2bri

467

CH₂I₂

Diiodomethane

ch2i2

468

CH₂CHF⁺

fluoroethene cation

ch2chf+

469

C₂H₃Cl

Ethene, chloro-

ch2chcl

470

C₂H₃Br

vinyl bromide

c2h3br

471

C₂H₃I

Vinyl iodide

c2h3i

472

CH₃OCl

methyl hypochlorite

ch3ocl

473

C₂H₅F

fluoroethane

c2h5f

474

CH₃CH₂Cl

Ethyl chloride

c2h5cl

475

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

476

C₂H₅I

Ethyl iodide

c2h5i

477

XeF₂

Xenon difluoride

xef2

478

C₄⁺

Carbon tetramer cation

c4+

479

C₂H₃CCH

1-Buten-3-yne

c2h3cch

480

H₂CCCCH₂

Butatriene

h2cccch2

481

C₄H₆

Cyclobutene

c822355

482

C₄H₆

Methylenecyclopropane

c6142730

483

CH₂CCHCH₃

1,2-Butadiene

butad12

484

CH₃CCCH₃

2-Butyne

c503173

485

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

486

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

487

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

488

B(CH₃)₃

trimethylborane

bme3

489

Al(CH₃)₃

trimethyl aluminum

tma

490

C(CH₃)₃

Tert-butyl radical

tbutyl

491

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

492

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

493

CH₃CH(CH₃)CH₃

Isobutane

isobutane

494

SiH(CH₃)₃

trimethylsilane

trimsi

495

C₂N₂⁺

Cyanogen cation

c2n2+

496

P₄

Phosphorus tetramer

497

HCCCN

Cyanoacetylene

hcccn

498

C₃H₃N

acrylonitrile

ch2chcn

499

CH₅N₃

Guanidine

guanidine

500

CH₆N₃⁺

guanidinium

ch6n3+

501

C₃H₇N

Cyclopropylamine

cpram

502

C₃H₇N

Azetidine

azet

503

C₂H₈N₂

Ethylenediamine

ethdiam

504

CH₃NHNHCH₃

dimethyl hydrazine

dmh

505

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

506

N(CH₃)₃

Trimethylamine

trimeam

507

As(CH₃)₃

trimethyl arsine

tmas

508

Li₂O₂

dilithium dioxide

li2o2

509

K₂O₂

dipotassium dioxide

k2o2

510

B₂O₂

Diboron dioxide

b2o2

511

CO₃^--

carbonate

co3--

512

NO₃

Nitrogen trioxide

no3

513

SO₃^-

Sulfur trioxide anion

so3-

514

SO₃⁺

Sulfur trioxide cation

so3+

515

TeO₃

Tellurium trioxide

teo3

516

HCO₃^-

bicarbonate anion

hco3-

517

HSO₃

Hydroxysulfonyl radical

hso3

518

C₂H₂CO

cyclopropenone

c2h2co

519

HCCCHO

2-propynal

hcccho

520

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

521

H₂CO₃

Carbonic acid

h2co3

522

H₂CS₃

thiocarbonic acid

h2cs3

523

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

524

CH₃COO^-

acetate anion

ch3coo-

525

CH₃ONO

Methyl nitrite

ch3ono

526

H₃BO₃

Boric acid

h3bo3

527

H₃CO₃⁺

carbonic acid, protonated

h3co3+

528

C₃H₄O

2-Propyn-1-ol

c107197

529

C₃H₄O

allenol

c9000071

530

C₃H₄O

Cyclopropanone

cpone

531

C₃H₄O

Methylketene

c6004440

532

NH₂CONH₂⁺

Urea cation

urea+

533

NH₂CSNH₂

Thiourea

thiourea

534

C₂H₄O₂

1,3-dioxetane

c2h4o2

535

CH₃COOH

Acetic acid

ch3cooh

536

CH₃OCHO

methyl formate

ch3ocho

537

CHOCH₂OH

hydroxy acetaldehyde

haa

538

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

539

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

540

HCOOHH₂O

Formic acid water dimer

hcoohh2o

541

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

542

CH₃CONH₂

Acetamide

acetamide

543

C₂H₅OO

ethylperoxy radical

c2h5oo

544

C₃H₆O

Propylene oxide

prox

545

C₃H₆S

Thietane

thietane

546

C₃H₆S

Thiirane, methyl-

methiirane

547

C₂H₆O₂

1,2-Ethanediol

ethdiol

548

CH₃OOCH₃

dimethylperoxide

dmp

549

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

550

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

551

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

552

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

553

C₃H₇SH

1-Propanethiol

prsh

554

CH₃CHSHCH₃

2-Propanethiol

isoprsh

555

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

556

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

557

Na₂F₂

Sodium Fluoride Dimer

na2f2

558

Na₂Cl₂

Disodium dichloride

na2cl2

559

C₂F₂

difluoroacetylene

c2f2

560

C₂Cl₂

dichloroacetylene

c2cl2

561

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

562

ClNO₂

Nitryl chloride

clno2

563

BrONO

Bromine nitrite

brono

564

N₂F₂

(Z)-Difluorodiazene

n2f2_z

565

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

566

COFCl

Carbonic chloride fluoride

cofcl

567

CCl₂O

Phosgene

cl2co

568

COBr₂

Carbonic dibromide

cobr2

569

BF₃^-

Borane, trifluoro- anion

bf3-

570

AlF₂Cl

Aluminum chloride difluoride

alclf2

571

AlFCl₂

Aluminum dichloride fluoride

alcl2f

572

AlCl₃

Aluminum trichloride

alcl3

573

AlBr₃

Aluminum Bromide

albr3

574

ClO₃

Chlorine trioxide

clo3

575

ClO₃^-

chlorate anion

clo3-

576

BrO₃^-

Bromate anion

bro3-

577

CF₃

Trifluoromethyl radical

cf3

578

CCl₃

Trichloromethyl radical

ccl3

579

CCl₃^-

Trichloromethyl anion

ccl3-

580

CCl₃⁺

Trichloromethyl cation

ccl3+

581

SiCl₃

trichlorosilyl radical

sicl3

582

SiCl₃⁺

trichlorosilyl cation

sicl3+

583

FOOF

Perfluoroperoxide

foof

584

FSSF

Difluorodisulfane

fssf

585

S₂F₂

Thio-thionyl fluoride

s2f2

586

SOCl₂

thionyl chloride

socl2

587

SeOCl₂

selenium oxychloride

seocl2

588

NF₃^-

Nitrogen trifluoride anion

nf3-

589

NF₃⁺

Nitrogen trifluoride cation

nf3+

590

PF₃

Phosphorus trifluoride

pf3

591

AsF₃

Arsenic trifluoride

asf3

592

PCl₃

Phosphorus trichloride

pcl3

593

SbF₃

Antimony Trifluoride

sbf3

594

SbCl₃

Antimony Trichloride

sbcl3

595

AsBr₃

Arsenic tribromide

asbr3

596

NI₃

Nitrogen triiodide

ni3

597

PI₃

Phosphorus triiodide

pi3

598

ClSSCl

Disulfur dichloride

s2cl2

599

BrF₃

Bromine trifluoride

brf3

600

IF₃

iodone trifluoride

if3

601

CHF₂Cl

difluorochloromethane

chf2cl

602

CHFCl₂

fluorodichloromethane

chfcl2

603

SiHCl₃

Trichlorosilane

sihcl3

604

CHF₂I

difluoroiodomethane

chf2i

605

CHFClI

fluorochloroiodomethane

chfcli

606

CHCl₂I

dichloroiodomethane

chcl2i

607

CHClBr₂

Methane, dibromochloro-

chclbr2

608

CHBr₃

bromoform

chbr3

609

CHI₃

Iodoform

chi3

610

C₂H₂F₂

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

c2h2f2e

611

C₂H₂F₂

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

c2h2f2z

612

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

613

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

614

CHClCHCl

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

chclchcle

615

CHClCHCl

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

chclchclz

616

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

617

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

618

CH₃COF

Acetyl fluoride

ch3cof

619

CH₂ClCHO

chloroacetaldehyde

ch2clcho

620

CH₃COCl

Acetyl Chloride

ch3cocl

621

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

622

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

623

CH₂CFCH₃

2-fluoropropene

2fpro

624

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

625

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

626

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

627

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

628

CH₃CH₂CH₂Br

n-propyl bromide

prbr

629

CH₃CHBrCH₃

i-propyl bromide

iprbr

630

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

631

C₅H₅^-

cylopentadienyl anion

c5h5-

632

C₅H₆

1,3-Cyclopentadiene

c542927

633

C₅H₆

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

c78808

634

C₅H₆

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

c2004695

635

C₅H₆

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

c1574409

636

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

637

C₅H₆

Cyclopropylacetylene

c6746947

638

C₅H₇

1,3-pentadienyl radical

pdyl

639

C₅H₇

cyclopentenyl radical

cpyl

640

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

641

C₅H₈

1,2-Pentadiene

c591957

642

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

643

C₅H₈

1,3-Pentadiene, (E)-

c2004708

644

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

645

C₅H₈

1,4-Pentadiene

c591935

646

C₅H₈

1-pentyne

a1pentyne

647

C₅H₈

2,3-Pentadiene

c591968

648

C₅H₈

Cyclobutane, methylene-

c1120565

649

C₅H₈

Cyclopentene

c142290

650

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

651

C₅H₁₀

1-Butene, 2-methyl-

c563462

652

C₅H₁₀

2-Butene, 2-methyl-

c513359

653

C₅H₁₀

2-Pentene, (E)-

c646048

654

C₅H₁₀

2-Pentene, (Z)-

c627203

655

C₅H₁₀

Cyclopentane

c287923

656

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

657

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

658

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

659

C₅H₁₂

Butane, 2-methyl-

buta2

660

C₅H₁₂

Pentane

pentane

661

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

662

Si(CH₃)₄

tetramethylsilane

tms

663

N₂O₃

Dinitrogen trioxide

n2o3

664

C₃H₂N₂

Malononitrile

c3h2n2

665

C₂H₃N₃

1H-1,2,4-Triazole

c288880

666

C₃H₄N₂

1H-Pyrazole

1hpyraz

667

C₄H₅N

(E)-2-Butenenitrile

c627269

668

C₄H₅N

(Z)-2-Butenenitrile

c1190767

669

C₄H₅N

2H-pyrrole

pyrrole2

670

C₄H₅N

3H-pyrrole

pyrrole3

671

C₄H₅N

Cyclopropanecarbonitrile

c5500210

672

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

673

C₃H₆N₂

3-Aminopropionitrile

c151188

674

C₅H₈

Bicyclo[2.1.0]pentane

c185944

675

C₅H₈

Spiropentane

c157404

676

C₄H₉N

Cyclobutylamine

cbam

677

C₄H₉N

Pyrrolidine

pyrrolidine

678

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

679

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

680

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

681

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

682

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

683

C₃O₂⁺

Carbon suboxide cation

c3o2+

684

CaCO₃

Calcium Carbonate

caco3

685

PO₄^---

phosphate

po4---

686

SO₄^--

sulfate

so4--

687

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

688

CHOCOOH

oxo acetic acid

oaa

689

H₂SO₄

Sulfuric acid

h2so4

690

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

691

CH₃NO₃

Methyl nitrate

ch3no3

692

H₃PO₄

Phosphoric Acid

h3po4

693

C₄H₄O⁺

Furan cation

furan+

694

C₄H₄S

Thiophene

furans

695

C₃H₄O₂

β–Propiolactone

beta

696

C₃H₄O₂

2-Propenoic acid

propenoic2

697

C₃H₄O₂

propanedial

698

C₃H₄O₂

propenalol

699

C₂H₄O₃

trioxolane124

triox

700

HOCH₂COOH

Hydroxyacetic acid

hac

701

CH₂CHCONH₂

Acrylamide

c79061

702

CH₅N₃S

Hydrazinecarbothioamide

c79196

703

H₂NCH₂COOH

Glycine

glycine

704

C₄H₆O

cis-2-butenal

butenal2c

705

C₄H₆O

Cyclobutanone

cbutone

706

C₄H₆O

Furan, 2,3-dihydro-

furan23h

707

C₄H₆O

Furan, 2,5-dihydro-

furan25h

708

CHOCHCHCH₃

2-Butenal

butenal2

709

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

710

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

711

C₂H₆N₂O

Urea, methyl-

c598505

712

C₃H₆O₂

1,3-Dioxolane

dioxolane

713

CH₃COOCH₃

methyl acetate

aame

714

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

715

C₃H₇NO

dimethylformamide

dmf

716

C₃H₇NO

Propanamide

propanam

717

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

718

C₄H₈O

Cyclobutanol

c2919235

719

C₄H₈O

Furan, tetrahydro-

thf

720

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

721

CH₃COCH₂CH₃

2-Butanone

buta2one

722

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

723

CHOCH₂CH₂CH₃

Butanal

butanal

724

C₃H₈O₂

1,3-Propanediol

c504632

725

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

726

C₃H₈O₂

Methane, dimethoxy-

c109875

727

C₃H₈O₂

Propylene glycol

c57556

728

C₃H₈S₂

1,3-Propanedithiol

c109808

729

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

730

C₄H₁₀O

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

butanol2

731

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

732

C₄H₁₀O

Propane, 2-methoxy-

c598538

733

C₄H₁₀O⁺

1-Butanol cation

butanol1+

734

C₂H₅SC₂H₅

Diethyl sulfide

etset

735

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

736

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

737

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

738

FNO₃

Fluorine nitrate

fno3

739

ClONO₂

Chlorine nitrate

clono2

740

TiCl₄

Titanium tetrachloride

ticl4

741

ClO₄^-

perchlorate anion

clo4-

742

BF₄^-

tetrafluoroboron anion

bf4-

743

ClFO₃

Perchloryl fluoride

clfo3

744

SO₂F₂

Sulfuryl fluoride

so2f2

745

SO₂Cl₂

Sulfuryl chloride

so2cl2

746

F₃NO

Nitrogen trifluoride oxide

f3no

747

F₃PO

Phosphoryl fluoride

pf3o

748

Cl₃PO

Phosphoryl chloride

pcl3o

749

CF₄

Carbon tetrafluoride

cf4

750

SiF₄

Silicon tetrafluoride

sif4

751

CFCl₃

Trichloromonofluoromethane

cfcl3

752

CCl₄⁺

Carbon tetrachloride cation

ccl4+

753

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

754

SiCl₄

Silane, tetrachloro-

sicl4

755

CF₃I

trifluoroiodomethane

cf3i

756

CBrCl₃

Methane, bromotrichloro-

cbrcl3

757

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

758

GeCl₄

Germanium Tetrachloride

gecl4

759

CCl₃I

trichloroiodomethane

ccl3i

760

CFClBrI

fluorochlorobromoiodomethane

cfclbri

761

CF₂I₂

difluorodiiodomethane

cf2i2

762

CCl₂I₂

dichlorodiiodomethane

ccl2i2

763

CBr₃I

tribromoiododmethane

cbr3i

764

CI₄

tetraiodomethane

ci4

765

SiI₄

silicon tetraiodide

sii4

766

C₂HF₃

Trifluoroethylene

c2hf3

767

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

768

CHClCCl₂

Trichloroethylene

chclccl2

769

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

770

HClO₄

perchloric acid

hclo4

771

HSO₃F

Fluorosulfonic acid

hso3f

772

CHClCCHCl

1,3-dichloroallene

chclcchcl

773

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

774

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

775

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

776

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

777

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

778

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

779

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

780

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

781

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

782

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

783

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

784

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

785

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

786

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

787

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

788

CH₃CClCHCH₃

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

bute2cl2e

789

CH₃CClCHCH₃

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

bute2cl2z

790

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

791

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

792

C₄H₉F

1-fluorobutane

butaf1

793

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

794

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

795

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

796

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

797

XeF₄

Xenon tetrafluoride

xef4

798

C₆H₄

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

c6h4e

799

C₆H₄

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

c6h4z

800

C₆H₄

Benzyne

benzyne

801

C₆H₅

phenyl

802

C₆H₆

2,4-Hexadiyne

hexadiyne

803

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

804

C₆H₆⁺

Benzene cation

c6h6+

805

C₆H₈

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

c821078

806

C₆H₈

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

hexatri135

807

C₆H₈

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

hetr234c

808

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

809

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

810

C₆H₈

3-Methylenecyclopentene

c930267

811

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

812

C₆H₈

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

c30830207

813

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

814

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

815

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

816

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

817

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

818

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

819

C₆H₁₀

1-Hexyne

hexyne1

820

C₆H₁₀

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

hexdi24ee

821

C₆H₁₀

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

hexdi24ez

822

C₆H₁₀

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

hexdi24zz

823

C₆H₁₀

2-Hexyne

c764352

824

C₆H₁₀

cyclohexene

825

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

826

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

827

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

828

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

829

C₆H₁₂

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

dmcb12t

830

C₆H₁₂

(E)-2-Hexene

e2hexene

831

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

832

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

833

C₆H₁₂

(Z)-hex-2-ene

z2hexene

834

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

835

C₆H₁₂

3-methylenepentane

c760214

836

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

837

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

838

C₆H₁₂

Cyclohexane

cyclohexane

839

C₆H₁₂

Cyclopentane, methyl-

c96377

840

C₆H₁₂

Ethylcyclobutane

c4806615

841

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

842

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

843

C₆H₁₄

Hexane

hexane

844

C₆H₁₄

Pentane, 2-methyl-

penta2

845

C₆H₁₄

Pentane, 3-methyl-

penta3

846

C₄N₂

2-Butynedinitrile

c4n2

847

C₂H₂N₄

sym-tetrazine

ttz

848

C₃H₃N₃

1,3,5-Triazine

triazine135

849

CH₃N₅

5-Aminotetrazole

c4418615

850

C₄H₄N₂

1,3-Diazine

diazine13

851

C₄H₄N₂

Pyrazine

pyrazine

852

C₄H₄N₂

Pyridazine

pyridazine

853

C₄H₄N₂

Succinonitrile

c110612

854

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

855

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

856

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

857

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

858

C₅H₅N

E-2,4-pentadienenitrile

bdcn

859

C₅H₅N

Pyridine

pyridine

860

B₃N₃H₆

borazine

861

C₆H₆

Fulvene

fulvene

862

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

863

C₅H₇N

(E)-2-Pentenenitrile

c26294984

864

C₅H₇N

(E)-3-Pentenenitrile

c16529661

865

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

866

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

867

C₅H₇N

Cyclobutanecarbonitrile

c4426113

868

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

869

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

870

C₅H₉N

Pentanenitrile

c110598

871

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

872

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

873

C₅H₁₁N

Cyclopentanamine

cypentam

874

C₅H₁₁N

Piperidine

piper

875

C₄H₁₂N₂

1,2-Butanediamine

c4426486

876

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

877

Li₂CO₃

Lithium Carbonate

li2co3

878

C₂O₄^--

oxalate anion

c2o4

879

C₂H₃NO₃

Oxamic acid

oxamic

880

C₄H₄O₂

2(5H)-Furanone

furanone

881

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

882

C₂H₄N₂O₂

Oxalamide

oxalamide

883

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

884

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

885

C₄H₅NO

3-Methylisoxazole

isox3m

886

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

887

C₄H₅NS

4-Methylthiazole

c693958

888

C₅H₆O

2-methylfuran

furan2m

889

C₅H₆O

3-Methylfuran

furan3m

890

C₅H₆S

Thiophene, 2-methyl-

c554143

891

C₅H₆S

Thiophene, 3-methyl-

c616444

892

C₄H₆O₂

2,3-Butanedione

c431038

893

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

894

C₄H₆O₂

Crotonic Acid

crot

895

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

896

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

897

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

898

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

899

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

900

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

901

C₄H₆OS

Vinyl sulfoxide

c1115157

902

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

903

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

904

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

905

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

906

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

907

C₄H₇NO

2-Pyrrolidinone

c616455

908

C₄H₇NO

Methacrylamide

c79390

909

C₄H₇NO

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

c1120645

910

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

911

C₃H₇ONO

Propyl nitrite

prono

912

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

913

CH₃CH(NH₂)COOH

Alanine

alanine

914

CH₃NHCH₂COOH

Sarcosine

sarcosine

915

NH₂CH₂CH₂COOH

β–alanine

betaalanine

916

NH₂COOC₂H₅

Urethane

urethane

917

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

918

C₅H₈O

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

c1487156

919

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

920

NH₂CONHC₂H₅

Urea, ethyl-

c625525

921

C₄H₈O₂

1,3-Dioxane

dioxan13

922

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

923

C₄H₈O₂

1,4-Dioxane

dioxan14

924

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

925

C₄H₈OS

s-Ethyl thioacetate

c625605

926

C₃H₈O₃

1,2,3-Propanetriol

glycerin

927

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

928

C₄H₉NO

Butanamide

c541355

929

C₄H₉NO

Propanamide, 2-methyl-

c563837

930

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

931

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

932

C₅H₁₀O

2-Pentanone

mpk

933

C₅H₁₀O

Cyclopentanol

c96413

934

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

935

C₅H₁₀O

Pentanal

pal

936

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

937

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

938

C₅H₁₀S

Cyclopentanethiol

c1679078

939

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

940

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

941

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

942

C₄H₁₀O₂

1,3-Butanediol

budiol13

943

C₄H₁₀O₂

1,4-Butanediol

budiol14

944

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

945

C₄H₁₀OS

Diethyl sulfoxide

c70291

946

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

947

C₄H₁₁NO

Diethylhydroxylamine

c3710847

948

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

949

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

950

C₅H₁₂O

1-Pentanol

pentanol1

951

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

952

C₅H₁₂O

2-Pentanol

peol2

953

C₅H₁₂O

3-Pentanol

pentan3ol

954

C₅H₁₂O

Butane, 1-methoxy-

meobu

955

C₅H₁₂O

Propane, 1-ethoxy-

proet

956

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

957

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

958

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

959

C₅H₁₂S

1-Pentanethiol

c110667

960

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

961

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

962

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

963

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

964

C₅H₁₂S

Ethyl propyl sulfide

c4110503

965

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

966

C₅H₁₂S

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

c6163640

967

CF₃CN

Acetonitrile, trifluoro-

cf3cn

968

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

969

B₂F₄

Diboron tetrafluoride

b2f4

970

C₂F₄

Tetrafluoroethylene

c2f4

971

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

972

C₂FCl₃

fluorotrichloroethene

c2fcl3

973

C₂Cl₄

Tetrachloroethylene

c2cl4

974

AsF₅

Arsenic pentafluoride

asf5

975

PCl₅

Phosphorus pentachloride

pcl5

976

SbCl₅

Antimony pentachloride

sbcl5

977

BrF₅

bromine pentafluoride

brf5

978

ClF₅

chlorinepentafluoride

clf5

979

IF₅

pentafluoroiodine

if5

980

CF₃CHO

trifluoroacetaldehyde

cf3cho

981

CCl₃CHO

trichloroacetaldehyde

ccl3cho

982

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

983

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

984

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

985

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

986

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

987

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

988

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

989

C₄H₈Cl₂

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

c2211678

990

C₄H₈Cl₂

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

c4028562

991

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

992

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

993

C₆H₅CH₂

benzyl radical

benzyl

994

C₆H₅CH₃

toluene

995

C₇H₈

cycloheptatriene

cht

996

C₇H₈

Norbornadiene

norbor

997

C₇H₈

Quadricyclane

qucy

998

C₇H₁₂

Norbornane

nor

999

C₇H₁₆

2-methylhexane

2mhex

1000

C₇H₁₆

3-methylhexane

hex3m

1001

C₇H₁₆

heptane

1002

C₆H₇N

2-Methylpyridine

1003

C₆H₅NH₂

aniline

1004

C₆H₁₃N

2-Methylpiperidine

pip2m

1005

C₆H₁₃N

cyclohexanamine

cham

1006

N₂O₅

Dinitrogen pentoxide

n2o5

1007

C₄H₂O₃

Maleic Anhydride

malan

1008

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1009

C₆H₅O

phenoxy radical

phenoxy

1010

C₅H₅NO

2(1H)-Pyridinone

c72762006

1011

C₅H₅NO

2(3H)-Pyridinone

c9000048

1012

C₅H₅NO

2(5H)-Pyridinone

c9000037

1013

C₅H₅NO

2-Pyridinol

c109104

1014

C₅H₅NO

3(2H)-Pyridinone

c9000004

1015

C₅H₅NO

3(4H)-Pyridinone

c9000026

1016

C₅H₅NO

3(6H)-Pyridinone

c9000015

1017

C₅H₅NO

3-Pyridinol

c109002

1018

C₅H₅NO

4(1H)-Pryidinone

c9000060

1019

C₅H₅NO

4(3H)-Pryidinone

c9000059

1020

C₅H₅NO

4-Pyridinol

c626642

1021

C₆H₅OH

phenol

1022

C₆H₆O

2,4-Cyclohexadienone

c24599573

1023

C₆H₅SH

Benzenethiol

phsh

1024

C₄H₈O₂S

Sulfolane

sulfolane

1025

CH(C₂H₃)₃

trivinyl methane

tvm

1026

C₆H₁₀O

cyclohexanone

chexo

1027

C₆H₁₂O

hexanal

c6h12o

1028

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1029

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1030

CF₃CHCl₂

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

cf3chcl2

1031

CHCl₂CClF₂

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

chcl2cclf2

1032

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1033

C₆H₅F

Fluorobenzene

bzf

1034

C₆H₅Cl

chlorobenzene

bzcl

1035

C₆H₅Br

bromobenzene

bzbr

1036

C₆H₅CCH

phenylacetylene

phac

1037

C₆H₅CHCH₂

Styrene

styrene

1038

C₈H₈

cyclooctatetraene

cot

1039

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1040

CH₃C₆H₄CH₃

meta-xylene

mxylene

1041

CH₃C₆H₄CH₃

paraxylene

pxylene

1042

C₈H₁₈

Octane

c8h18

1043

C₆H₅CN

phenyl cyanide

phcn

1044

C₆H₁₂N₂

Triethylenediamine

ted

1045

C₄O₄^--

squarate dianion

c4o4--

1046

S₈

Octasulfur

1047

C₆H₄O₂

parabenzoquinone

pbq

1048

C₄H₄N₂O₂

Uracil

uracil

1049

C₆H₅OCH₃

Anisole

anisole

1050

C₆H₁₂O₂

Methyl pivalate

c598981

1051

C₆H₁₂O₂

Hexanoic acid

hexa

1052

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1053

CF₂ClCF₂Cl

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

cf2clcf2cl

1054

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1055

CF₂ClCFCl₂

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

cf2clcfcl2

1056

CF₃CCl₃

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

cf3ccl3

1057

C₂F₆

hexafluoroethane

c2f6

1058

IF₇

Iodine heptafluoride

if7

1059

C₆H₄F₂

metadifluorobenzene

mdfb

1060

C₆H₄F₂

orthodifluorobenzene

odfb

1061

C₅H₄N₄

purine

1062

C₈H₇N

Indole

indole

1063

C₆H₅NO₂

Nitrobenzene

c6h5no2

1064

C₆H₅COOH

benzoic acid

benzo

1065

C₃Cl₃N₃

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

c3cl3n3

1066

C₁₀H₁₆

adamantane

1067

C₆N₄

Tetracyanoethylene

tcne

1068

C₄F₆

perfluorobutadiene

c4f6

1069

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1070

C₃F₈

perfluoropropane

c3f8

1071

Fe(CO)₅

Iron pentacarbonyl

ipc

1072

Fe(C₅H₅)₂

ferrocene

fecp2

1073

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1074

C₁₂H₈

Acenaphthylene

acenaph

1075

C₁₂H₁₀

biphenyl

1076

C₆F₆

hexafluorobenzene

c6f6

1077

C₁₄H₁₀

Anthracene

anth

1078

C₁₄H₁₀

Phenanthrene

phenanthrene

1079

C₁₆H₁₀

Pyrene

pyrene

1080

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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