CCCBDB List of Species with completed calculations

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List of which calculations are completed at PBE1PBE /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	CH₄^-	Methane anion	²A₁	C_3v
106	CHD₃	methane-d3	¹A₁	C_3v
107	SiH₂D₂	silane-d2
108	SiH₄	Silane	¹A₁	T_d
109	GeH₄	Germane	¹A₁	T_d
110	SiH₅⁺	Silane, protonated
111	N	Nitrogen atom	⁴S	K_h
112	N	Nitrogen atom	²D	K_h
113	N⁺	Nitrogen atom cation	³P	K_h
114	P	Phosphorus atom	⁴S	K_h
115	V	Vanadium atom	⁴F	K_h
116	V⁺	Vanadium atom cation	⁵D	K_h
117	As	Arsenic atomic	⁴S	K_h
118	As^-	Arsenic anion	³P	K_h
119	As⁺	Arsenic cation	³P	K_h
120	PH	phosphorus monohydride	³Σ^-	C_∞v
121	AsH	Arsenic monohydride	³Σ	C_∞v
122	AsH	Arsenic monohydride	¹Σ	C_∞v
123	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
124	NH₂	Amino radical	²B₁	C_2v
125	NH₂⁺	Amino cation	³B₁	C_2v
126	NH₂⁺	Amino cation	¹A₁	C_2v
127	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
128	NH₃	Ammonia	¹A₁	C_3v
129	NH₃^-	Ammonia anion	²A₁	C_3v
130	NH₃⁺	ammonia cation	²A₂^"	D_3h
131	PH₃	Phosphine	¹A₁	C_3v
132	PH₃⁺	Phosphine cation	²A₁	C_3v
133	AsH₃	Arsine	¹A₁	C_3v
134	AsH₃⁺	Arsine cation	²A₁	C_3v
135	AsH₄⁺	Arsonium
136	NH₄	Ammonium radical
137	NH₄⁺	ammonium cation	¹A₁	T_d
138	PH₄	Phosphoranyl radical
139	PH₄⁺	phosphonium cation
140	O	Oxygen atom	³S	K_h
141	O⁺	Oxygen atom cation	⁴S	K_h
142	S	Sulfur atom	³P	K_h
143	S	Sulfur atom
144	S^-	Sulfur atom anion	²P	K_h
145	S⁺	Sulfur atom cation	⁴S	K_h
146	Se	Selenium atom	³P	K_h
147	Se^-	Selenium atom anion	²P	K_h
148	Se⁺	Selenium atom cation	⁴S	K_h
149	OH	Hydroxyl radical	²Π	C_∞v
150	OH^-	hydroxide anion	¹Σ	C_∞v
151	OH⁺	hydoxyl cation	³Σ	C_∞v
152	HS	Mercapto radical	²Π	C_∞v
153	HS^-	mercapto anion	¹Σ	C_∞v
154	HS⁺	sulfur monohydride cation	³Σ	C_∞v
155	CrH	Chromium hydride	⁶Σ	C_∞v
156	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
157	HSe	Selenium monohydride	²Π	C_∞v
158	HSe^-	selenium monohydride anion	¹Σ	C_∞v
159	HSe⁺	selenium monohydride cation	³Σ	C_∞v
160	H₂O	Water	¹A₁	C_2v
161	H₂O^-	water anion	²A₁	C_2v
162	H₂O^-	water anion	²A^'	C_s
163	H₂O⁺	water cation	²B₁	C_2v
164	HDO	Water-d1	¹A₁	C_2v
165	H₂S	Hydrogen sulfide	¹A₁	C_2v
166	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
167	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
168	H₂Se	Hydrogen selenide	¹A₁	C_2v
169	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
170	H₃O⁺	hydronium cation	¹A₁	C_3v
171	H₃S⁺	Sulfonium cation	¹A₁	C_3v
172	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
173	F	Fluorine atom	²P	K_h
174	F^-	Fluorine atom anion	¹S	K_h
175	F⁺	Fluorine atom cation	³S	K_h
176	F⁺	Fluorine atom cation	¹D	K_h
177	Cl	Chlorine atom	²P	K_h
178	Cl^-	Chlorine atom anion	¹S	K_h
179	Cl⁺	Chlorine atom cation	³P	K_h
180	Cl⁺	Chlorine atom cation	¹D	K_h
181	Br	Bromine atom	²P	K_h
182	Br^-	Bromine atom anion	¹S	K_h
183	Br⁺	Bromine atom cation	³P	K_h
184	HF	Hydrogen fluoride	¹Σ	C_∞v
185	HF^-	hydrogen fluoride anion	²Σ	C_∞v
186	HF⁺	hydrogen fluoride cation	²Π	C_∞v
187	HCl	Hydrogen chloride	¹Σ	C_∞v
188	HCl^-	hydrogen chloride anion	²Σ	C_∞v
189	HCl⁺	hydrogen chloride cation	²Π	C_∞v
190	HBr	hydrogen bromide	¹Σ	C_∞v
191	HBr^-	hydrogen bromide anion	²Σ	C_∞v
192	HBr⁺	hydrogen bromide cation	²Π	C_∞v
193	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
194	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
195	Ne	Neon atom	¹S	K_h
196	Ne	Neon atom
197	Ne⁺	Neon atom cation	²P	K_h
198	Ar	Argon atom	¹S	K_h
199	Kr	Krypton atom	¹S	K_h
200	Kr⁺	Krypton cation	²P	K_h
201	HeLi⁺	Helium Lithium cation
202	NeH	neon hydrogen	²Σ	C_∞v
203	ArH⁺	Argon hydride cation	¹Σ	C_∞v
204	KrH⁺	Protonated Krypton	¹Σ	C_∞v
205	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
206	Li₂	Lithium diatomic	¹Σ_g	D_∞v
207	NaLi	lithium sodium	¹Σ	C_∞v
208	Na₂	Sodium diatomic	¹Σ_g	D_∞h
209	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
210	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
211	LiBe	Lithium Beryllium	²Σ	C_∞v
212	LiMg	Lithium magnesium	²Σ	C_∞v
213	NaBe	Sodium Beryllium	²Σ	C_∞v
214	NaMg	Sodium Magnesium	²Σ	C_∞v
215	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
216	Be₂	Beryllium diatomic	³Π_g	D_∞h
217	BeMg	Beryllium Magnesium	¹Σ	C_∞v
218	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
219	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
220	LiB	Lithium boride	³Π	C_∞v
221	LiAl	Lithium Aluminum
222	NaAl	Sodium aluminum	¹Σ	C_∞v
223	BeB	Beryllium monoboride	²Π	C_∞v
224	B₂	Boron diatomic	³Σ_g	D_∞h
225	B₂	Boron diatomic	¹Σ_g	D_∞h
226	B₂	Boron diatomic	⁵Σ_u	D_∞h
227	B₂⁺	Boron diatomic cation	²Π	D_∞h
228	BAl	Boron Aluminum	³Σ	C_∞v
229	BGa	Boron Gallium	³Σ	C_∞v
230	AlGa	Aluminum Gallium	³Σ	C_∞v
231	AlGa	Aluminum Gallium	¹Σ	C_∞v
232	Ga₂	Gallium diatomic	³P_iu
233	HBBH	Diborane(2)	³Σ_G	D_∞h
234	LiBH₄	Lithium borohydride	¹A₁	C_3v
235	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
236	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
237	B₂H₆	Diborane	¹A_g	D_2h
238	B₂H₆⁺	Diborane cation
239	Al₂H₆	dialane	¹A_G	D_2h
240	Ga₂H₆	digallane	¹A_G	D_2h
241	LiC	Lithium Carbide	⁴Σ	C_∞v
242	BeC	Beryllium Carbide	³Σ^-	C_∞v
243	BeC	Beryllium Carbide
244	CaC	Calcium monocarbide
245	BC	boron monocarbide	⁴Σ^-	C_∞v
246	AlC	Aluminum carbide	⁴Σ	C_∞v
247	BSi	Boron silicide	⁴Σ	C_∞v
248	BSi	Boron silicide	²Σ	C_∞v
249	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
250	C₂	Carbon diatomic	³Σ_g^-
251	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
252	SiC	silicon monocarbide	³Σ	C_∞v
253	SiC	silicon monocarbide	¹Σ	C_∞v
254	GeC	Germanium monocarbide	¹Σ	C_∞v
255	GeC	Germanium monocarbide
256	SiGe	Silicon Germanium
257	C₂H	Ethynyl radical	²Σ	C_∞v
258	C₂H^-	Ethynyl anion	¹Σ	C_∞v
259	C₂H₂	Acetylene	¹Σ_g	D_∞h
260	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
261	C₂H₂⁺	acetylene cation
262	CCH₂	vinylidene	³B₂	C_2v
263	H₂CC^-	vinylidene anion
264	HCCH^-	acetylene anion
265	HCCH^-	acetylene anion
266	Si₂H₂	disilyne
267	Si₂H₂	disilyne
268	Si₂H₂	disilyne
269	Si₂H₂	disilyne
270	CH₃Li	methyl lithium	¹A₁	C_3v
271	CH₂BH	methyleneborane	¹A₁	C_2v
272	C₂H₃	vinyl	²A^'	C_s
273	C₂H₃^-	vinyl anion	¹A^'	C_s
274	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
275	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
276	C₂H₄	Ethylene	¹A_g	D_2h
277	C₂H₄^-	Ethylene anion	²A_g	C_2h
278	C₂H₄⁺	Ethylene cation	²B₃	D₂
279	Si₂H₄	Disilene
280	Si₂H₄	Disilene
281	Si₂H₄	Disilene
282	CH₃BH₂	methylborane	¹A^'	C_s
283	C₂H₅	Ethyl radical	²A^'	C_s
284	C₂H₅^-	Ethyl anion	¹A^'	C_s
285	C₂H₆	Ethane	¹A_1g	D_3d
286	C₂H₆	Ethane	¹A₁^'	D_3h
287	C₂H₆⁺	ethane cation	²B_g	C_2h
288	C₂H₆⁺	ethane cation	²A_g	C_i
289	Si₂H₆	disilane	¹E_u	D_3d
290	C₂H₇⁺	Ethane, protonated	¹A	C₂
291	LiN	Lithium Nitride	³Σ	C_∞v
292	LiP	Lithium monophosphide
293	LiP	Lithium monophosphide
294	BeN	Beryllium mononitride	⁴Σ	C_∞v
295	BeN	Beryllium mononitride	²Π	C_∞v
296	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
297	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
298	MgN	Magnesium Nitride
299	MgN	Magnesium Nitride
300	BP	Boron monophosphide	³Π	C_∞v
301	BP	Boron monophosphide	¹Σ	C_∞v
302	AlP	Aluminum monophosphide	³Σ	C_∞v
303	AlP	Aluminum monophosphide	³Π	C_∞v
304	AlP	Aluminum monophosphide	¹Σ	C_∞v
305	GaN	Gallium mononitride	³Π	C_∞v
306	GaN	Gallium mononitride	¹Σ	C_∞v
307	GaP	Gallium monophosphide	³Σ	C_∞v
308	GaP	Gallium monophosphide	¹Σ	C_∞v
309	GaAs	Gallium arsenide	³Π
310	GaAs	Gallium arsenide	¹Σ
311	BN	boron nitride	³Π	C_∞v
312	BN	boron nitride	¹Σ	C_∞v
313	CN	Cyano radical	²Σ	C_∞v
314	CN^-	cyanide anion	¹Σ	C_∞v
315	SiP	Silicon monophosphide	²Π	C_∞v
316	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
317	N₂	Nitrogen diatomic
318	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
319	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
320	PN	Phosphorus mononitride	¹Σ	C_∞v
321	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
322	AsN	Arsenic mononitride	¹Σ	C_∞v
323	AsP	Arsenic monophosphide	¹Σ	C_∞v
324	HCN	Hydrogen cyanide	¹Σ	C_∞v
325	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
326	HNC⁺	hydrogen isocyanide cation
327	HCP⁺	Phosphaethyne cation
328	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
329	LiNH₂	lithium amide
330	HBNH	Boranimine	¹Σ	C_∞v
331	CNH₂	Aminomethylidyne radical	²B₂	C_2v
332	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
333	HCNH	methyleneazane	²A^'	CS cis
334	HCNH	methyleneazane	²A^'	CS trans
335	H₂NN	Isodiazene
336	N₂H₂	(E)-diazene	¹A_g	C_2h
337	N₂H₂	(Z)-Diazene	¹A₁	C_2v
338	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
339	CH₂NH	Methanimine	¹A^'	C_s
340	CH₂NH⁺	Methanimine cation
341	CHNH₂	aminomethylene
342	CHNH₂⁺	Aminocarbene cation
343	CH₂PH	Phosphaethene	¹A^'	C_s
344	BH₂NH₂	Boranamine
345	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
346	N₂H₄	Hydrazine	¹A	C₂
347	N₂H₄⁺	hydrazine cation	²A_G	C_2h
348	CH₃NH₂	methyl amine	¹A^'	C_s
349	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
350	SiH₃NH₂	Silane, amino
351	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
352	BH₃PH₃	borane phosphine
353	BH₃NH₃	borane ammonia	¹A₁	C_3v
354	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
355	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
356	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
357	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
358	N₂H₇⁺	ammonia ammonium dimer
359	LiO	lithium oxide	²Σ	C_∞v
360	LiS	Lithium monosulfide	²Π	C_∞v
361	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
362	NaO	sodium monoxide	²Σ	C_∞v
363	NaS	Sodium sulfide	²Π	C_∞v
364	LiSe	Lithium monoselenide
365	BeO	beryllium oxide	¹Σ	C_∞v
366	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
367	CaO	Calcium monoxide	¹Σ	C_∞v
368	CaS	Calcium sulfide	¹Σ	C_∞v
369	BO	boron monoxide	²Σ	C_∞v
370	ScO	Scandium monoxide	²Σ	C_∞v
371	GaO	Gallium monoxide	²Σ	C_∞v
372	GaS	Gallium monosulfide
373	CO	Carbon monoxide	¹Σ	C_∞v
374	CO^-	carbon monoxide anion	²Π	C_∞v
375	CO⁺	carbon monoxide cation	²Σ	C_∞v
376	SiO	Silicon monoxide	¹Σ	C_∞v
377	SiS	silicon monosulfide	¹Σ	C_∞v
378	TiO	Titanium monoxide	³Δ	C_∞v
379	CSe	Carbon monoselenide	¹Σ	C_∞v
380	GeO	Germanium monoxide	¹Σ	C_∞v
381	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
382	GeS	Germanium monosulfide	¹Σ	C_∞v
383	SiSe	Silicon Monoselenide
384	SiSe⁺	Silicon Monoselenide cation
385	GeSe	Germanium monoselenide
386	NO	Nitric oxide	²Π	C_∞v
387	NO^-	nitric oxide anion	³Σ	C_∞v
388	NO⁺	nitric oxide cation	¹Σ	C_∞v
389	NS	Mononitrogen monosulfide	²Π	C_∞v
390	NS^-	nitrogen sulfide anion	³Σ	C_∞v
391	PO	Phosphorus monoxide	²Π	C_∞v
392	PS	phosphorus sulfide	²Σ	C_∞v
393	VO	Vanadium monoxide	⁴Σ^-
394	NSe	Nitrogen monoselenide	²Π	C_∞v
395	AsS	Arsenic monosulfide	²Π	C_∞v
396	PSe	Phosphorus monoselenide	²Π	C_∞v
397	AsSe	Arsenic monoselenide	²Π	C_∞v
398	O₂	Oxygen diatomic	³Σ_g	D_∞h
399	O₂	Oxygen diatomic	¹Δ_g	D_∞h
400	O₂^-	oxygen diatomic anion	²Π	D_∞h
401	O₂^--	dioxygen dianion
402	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
403	SO	Sulfur monoxide	³Σ	C_∞v
404	SO	Sulfur monoxide	¹Σ	C_∞v
405	SO⁺	sulfur monoxide cation	²Π	C_∞v
406	S₂	Sulfur diatomic	³Σ_g	D_∞h
407	SeO	Selenium monoxide	³Σ	C_∞v
408	Se₂	Selenium diatomic	³Σ_g	D_∞h
409	LiOH	lithium hydroxide	¹Σ	C_∞v
410	BeOH	beryllium monohydroxide	²A^'	C_s
411	BeOH	beryllium monohydroxide	²Σ	C_∞v
412	HBO	Boron hydride oxide	¹Σ	C_∞v
413	HBS	hydrogen boron sulfide	¹Σ	C_∞v
414	COH	Hydroxymethylidyne
415	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
416	HCO	Formyl radical	²A^'	C_s
417	HCO^-	formyl anion	¹A^'	C_s
418	HCO⁺	Formyl cation	¹Σ	C_∞v
419	HNO	Nitrosyl hydride	¹A^'	C_s
420	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
421	NOH	Hydroxyimidogen	³A^"	C_s
422	NOH⁺	O-protonated nitric oxide	²A^'	C_s
423	HO₂	Hydroperoxy radical	²A^"	C_s
424	HO₂⁺	Hydroperoxy cation	³A^"	C_s
425	HSO⁺	Sulfur Monoxide, S-protonated
426	SOH	Sulfur Hydroxide
427	SOH⁺	Sulfur Monoxide, protonated
428	HS₂	Thiosulfeno radical	²A^"	C_s
429	H₂CO	Formaldehyde	¹A₁	C_2v
430	H₂CO^-	formaldehyde anion	²A^'	C_s
431	H₂CO^-	formaldehyde anion
432	H₂CO⁺	formaldehyde cation	²B₂	C_2v
433	HOCH	hydroxycarbene	¹A^'	CS trans
434	HOCH	hydroxycarbene	¹A^'	CS cis
435	H₂CS	Thioformaldehyde	¹A₁	C_2v
436	H₂CS^-	thioformaldehyde anion
437	H₂CS^-	thioformaldehyde anion
438	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
439	H₂CSe	Selenoformaldehyde
440	H₂NO	nitroxide	²B₁	C_2v
441	H₂NO	nitroxide	²A^'	C_s
442	H₂O₂	Hydrogen peroxide	¹A	C₂
443	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
444	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
445	H₂OO	water oxide
446	HOSH	hydrogen thioperoxide
447	H₂S₂	Disulfane	¹A	C₂
448	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
449	H₂Se₂	hydrogen diselenide
450	CH₂OH	Hydroxymethyl radical	²A	C₁
451	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
452	CH₃O^-	methoxy anion	¹A₁	C_3v
453	CH₃O⁺	Methoxy cation	³A₁	C_3v
454	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
455	NH₂OH	hydroxylamine	¹A^'	C_s
456	NH₂OH⁺	Hydroxylamine cation
457	NH₃O	Ammonia Oxide	¹A₁	C_3v
458	H₂POH	Phosphinous acid	¹A₁^'	CS trans
459	H₂POH	Phosphinous acid	¹A₁^'	CS cis
460	H₃PO	Phosphine oxide	¹A₁	C_3v
461	NH₂SH	Thiohydroxylamine
462	NH₂SH	Thiohydroxylamine
463	NH₃S	sulfidoazane
464	CH₃OH	Methyl alcohol	¹A^'	C_s
465	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
466	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
467	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
468	CH₃OH⁺	Methyl alcohol cation	²A	C₁
469	CH₃SH	Methanethiol	¹A^'	C_s
470	CH₃SH⁺	Methanethiol cation	²A^"	C_s
471	SiH₃OH	silanol
472	NH₂OH₂⁺	protonated hydroxylamine
473	NH₃OH⁺	N-protonated hydroxylamine
474	H₂OH₂O	water dimer	¹A^'	C_s
475	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
476	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
477	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
478	LiF	lithium fluoride	¹Σ	C_∞v
479	LiCl	lithium chloride	¹Σ	C_∞v
480	NaF	sodium fluoride	¹Σ	C_∞v
481	NaF⁺	sodium fluoride cation	²Σ	C_∞v
482	NaCl	Sodium Chloride	¹Σ	C_∞v
483	LiBr	Lithium Bromide	¹Σ	C_∞v
484	LiF⁺	lithium fluoride cation	²Π	C_∞v
485	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
486	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
487	TiCl	Titanium Monochloride	⁴Σ	C_∞v
488	ZnF	Zinc monofluoride	²Σ	C_∞v
489	CaBr	Calcium monobromide
490	BF	Boron monofluoride	¹Σ	C_∞v
491	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
492	AlCl	Aluminum monochloride	¹Σ	C_∞v
493	ScF	Scandium monofluoride	¹Σ	C_∞v
494	BBr	Boron monobromide	¹Σ	C_∞v
495	GaF	Gallium monofluoride	¹Σ	C_∞v
496	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
497	AlBr	Aluminum monobromide
498	GaCl	Gallium monochloride	¹Σ_G	C_∞v
499	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
500	GaBr	Gallium monobromide

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

CH₄^-

Methane anion

²A₁

C_3v

106

CHD₃

methane-d3

¹A₁

C_3v

107

SiH₂D₂

silane-d2

108

SiH₄

Silane

¹A₁

T_d

109

GeH₄

Germane

¹A₁

T_d

110

SiH₅⁺

Silane, protonated

111

Nitrogen atom

⁴S

K_h

112

Nitrogen atom

²D

K_h

113

N⁺

Nitrogen atom cation

³P

K_h

114

Phosphorus atom

⁴S

K_h

115

Vanadium atom

⁴F

K_h

116

V⁺

Vanadium atom cation

⁵D

K_h

117

Arsenic atomic

⁴S

K_h

118

As^-

Arsenic anion

³P

K_h

119

As⁺

Arsenic cation

³P

K_h

120

phosphorus monohydride

³Σ^-

C_∞v

121

AsH

Arsenic monohydride

³Σ

C_∞v

122

AsH

Arsenic monohydride

¹Σ

C_∞v

123

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

124

NH₂

Amino radical

²B₁

C_2v

125

NH₂⁺

Amino cation

³B₁

C_2v

126

NH₂⁺

Amino cation

¹A₁

C_2v

127

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

128

NH₃

Ammonia

¹A₁

C_3v

129

NH₃^-

Ammonia anion

²A₁

C_3v

130

NH₃⁺

ammonia cation

²A₂^"

D_3h

131

PH₃

Phosphine

¹A₁

C_3v

132

PH₃⁺

Phosphine cation

²A₁

C_3v

133

AsH₃

Arsine

¹A₁

C_3v

134

AsH₃⁺

Arsine cation

²A₁

C_3v

135

AsH₄⁺

Arsonium

136

NH₄

Ammonium radical

137

NH₄⁺

ammonium cation

¹A₁

T_d

138

PH₄

Phosphoranyl radical

139

PH₄⁺

phosphonium cation

140

Oxygen atom

³S

K_h

141

O⁺

Oxygen atom cation

⁴S

K_h

142

Sulfur atom

³P

K_h

143

Sulfur atom

144

S^-

Sulfur atom anion

²P

K_h

145

S⁺

Sulfur atom cation

⁴S

K_h

146

Selenium atom

³P

K_h

147

Se^-

Selenium atom anion

²P

K_h

148

Se⁺

Selenium atom cation

⁴S

K_h

149

Hydroxyl radical

²Π

C_∞v

150

OH^-

hydroxide anion

¹Σ

C_∞v

151

OH⁺

hydoxyl cation

³Σ

C_∞v

152

Mercapto radical

²Π

C_∞v

153

HS^-

mercapto anion

¹Σ

C_∞v

154

HS⁺

sulfur monohydride cation

³Σ

C_∞v

155

CrH

Chromium hydride

⁶Σ

C_∞v

156

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

157

HSe

Selenium monohydride

²Π

C_∞v

158

HSe^-

selenium monohydride anion

¹Σ

C_∞v

159

HSe⁺

selenium monohydride cation

³Σ

C_∞v

160

H₂O

Water

¹A₁

C_2v

161

H₂O^-

water anion

²A₁

C_2v

162

H₂O^-

water anion

²A^'

C_s

163

H₂O⁺

water cation

²B₁

C_2v

164

HDO

Water-d1

¹A₁

C_2v

165

H₂S

Hydrogen sulfide

¹A₁

C_2v

166

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

167

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

168

H₂Se

Hydrogen selenide

¹A₁

C_2v

169

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

170

H₃O⁺

hydronium cation

¹A₁

C_3v

171

H₃S⁺

Sulfonium cation

¹A₁

C_3v

172

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

173

Fluorine atom

²P

K_h

174

F^-

Fluorine atom anion

¹S

K_h

175

F⁺

Fluorine atom cation

³S

K_h

176

F⁺

Fluorine atom cation

¹D

K_h

177

Chlorine atom

²P

K_h

178

Cl^-

Chlorine atom anion

¹S

K_h

179

Cl⁺

Chlorine atom cation

³P

K_h

180

Cl⁺

Chlorine atom cation

¹D

K_h

181

Bromine atom

²P

K_h

182

Br^-

Bromine atom anion

¹S

K_h

183

Br⁺

Bromine atom cation

³P

K_h

184

Hydrogen fluoride

¹Σ

C_∞v

185

HF^-

hydrogen fluoride anion

²Σ

C_∞v

186

HF⁺

hydrogen fluoride cation

²Π

C_∞v

187

HCl

Hydrogen chloride

¹Σ

C_∞v

188

HCl^-

hydrogen chloride anion

²Σ

C_∞v

189

HCl⁺

hydrogen chloride cation

²Π

C_∞v

190

HBr

hydrogen bromide

¹Σ

C_∞v

191

HBr^-

hydrogen bromide anion

²Σ

C_∞v

192

HBr⁺

hydrogen bromide cation

²Π

C_∞v

193

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

194

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

195

Neon atom

¹S

K_h

196

Neon atom

197

Ne⁺

Neon atom cation

²P

K_h

198

Argon atom

¹S

K_h

199

Krypton atom

¹S

K_h

200

Kr⁺

Krypton cation

²P

K_h

201

HeLi⁺

Helium Lithium cation

202

NeH

neon hydrogen

²Σ

C_∞v

203

ArH⁺

Argon hydride cation

¹Σ

C_∞v

204

KrH⁺

Protonated Krypton

¹Σ

C_∞v

205

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

206

Li₂

Lithium diatomic

¹Σ_g

D_∞v

207

NaLi

lithium sodium

¹Σ

C_∞v

208

Na₂

Sodium diatomic

¹Σ_g

D_∞h

209

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

210

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

211

LiBe

Lithium Beryllium

²Σ

C_∞v

212

LiMg

Lithium magnesium

²Σ

C_∞v

213

NaBe

Sodium Beryllium

²Σ

C_∞v

214

NaMg

Sodium Magnesium

²Σ

C_∞v

215

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

216

Be₂

Beryllium diatomic

³Π_g

D_∞h

217

BeMg

Beryllium Magnesium

¹Σ

C_∞v

218

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

219

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

220

LiB

Lithium boride

³Π

C_∞v

221

LiAl

Lithium Aluminum

222

NaAl

Sodium aluminum

¹Σ

C_∞v

223

BeB

Beryllium monoboride

²Π

C_∞v

224

B₂

Boron diatomic

³Σ_g

D_∞h

225

B₂

Boron diatomic

¹Σ_g

D_∞h

226

B₂

Boron diatomic

⁵Σ_u

D_∞h

227

B₂⁺

Boron diatomic cation

²Π

D_∞h

228

BAl

Boron Aluminum

³Σ

C_∞v

229

BGa

Boron Gallium

³Σ

C_∞v

230

AlGa

Aluminum Gallium

³Σ

C_∞v

231

AlGa

Aluminum Gallium

¹Σ

C_∞v

232

Ga₂

Gallium diatomic

³P_iu

233

HBBH

Diborane(2)

³Σ_G

D_∞h

234

LiBH₄

Lithium borohydride

¹A₁

C_3v

235

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

236

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

237

B₂H₆

Diborane

¹A_g

D_2h

238

B₂H₆⁺

Diborane cation

239

Al₂H₆

dialane

¹A_G

D_2h

240

Ga₂H₆

digallane

¹A_G

D_2h

241

LiC

Lithium Carbide

⁴Σ

C_∞v

242

BeC

Beryllium Carbide

³Σ^-

C_∞v

243

BeC

Beryllium Carbide

244

CaC

Calcium monocarbide

245

boron monocarbide

⁴Σ^-

C_∞v

246

AlC

Aluminum carbide

⁴Σ

C_∞v

247

BSi

Boron silicide

⁴Σ

C_∞v

248

BSi

Boron silicide

²Σ

C_∞v

249

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

250

C₂

Carbon diatomic

³Σ_g^-

251

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

252

SiC

silicon monocarbide

³Σ

C_∞v

253

SiC

silicon monocarbide

¹Σ

C_∞v

254

GeC

Germanium monocarbide

¹Σ

C_∞v

255

GeC

Germanium monocarbide

256

SiGe

Silicon Germanium

257

C₂H

Ethynyl radical

²Σ

C_∞v

258

C₂H^-

Ethynyl anion

¹Σ

C_∞v

259

C₂H₂

Acetylene

¹Σ_g

D_∞h

260

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

261

C₂H₂⁺

acetylene cation

262

CCH₂

vinylidene

³B₂

C_2v

263

H₂CC^-

vinylidene anion

264

HCCH^-

acetylene anion

265

HCCH^-

acetylene anion

266

Si₂H₂

disilyne

267

Si₂H₂

disilyne

268

Si₂H₂

disilyne

269

Si₂H₂

disilyne

270

CH₃Li

methyl lithium

¹A₁

C_3v

271

CH₂BH

methyleneborane

¹A₁

C_2v

272

C₂H₃

vinyl

²A^'

C_s

273

C₂H₃^-

vinyl anion

¹A^'

C_s

274

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

275

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

276

C₂H₄

Ethylene

¹A_g

D_2h

277

C₂H₄^-

Ethylene anion

²A_g

C_2h

278

C₂H₄⁺

Ethylene cation

²B₃

D₂

279

Si₂H₄

Disilene

280

Si₂H₄

Disilene

281

Si₂H₄

Disilene

282

CH₃BH₂

methylborane

¹A^'

C_s

283

C₂H₅

Ethyl radical

²A^'

C_s

284

C₂H₅^-

Ethyl anion

¹A^'

C_s

285

C₂H₆

Ethane

¹A_1g

D_3d

286

C₂H₆

Ethane

¹A₁^'

D_3h

287

C₂H₆⁺

ethane cation

²B_g

C_2h

288

C₂H₆⁺

ethane cation

²A_g

C_i

289

Si₂H₆

disilane

¹E_u

D_3d

290

C₂H₇⁺

Ethane, protonated

¹A

C₂

291

LiN

Lithium Nitride

³Σ

C_∞v

292

LiP

Lithium monophosphide

293

LiP

Lithium monophosphide

294

BeN

Beryllium mononitride

⁴Σ

C_∞v

295

BeN

Beryllium mononitride

²Π

C_∞v

296

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

297

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

298

MgN

Magnesium Nitride

299

MgN

Magnesium Nitride

300

Boron monophosphide

³Π

C_∞v

301

Boron monophosphide

¹Σ

C_∞v

302

AlP

Aluminum monophosphide

³Σ

C_∞v

303

AlP

Aluminum monophosphide

³Π

C_∞v

304

AlP

Aluminum monophosphide

¹Σ

C_∞v

305

GaN

Gallium mononitride

³Π

C_∞v

306

GaN

Gallium mononitride

¹Σ

C_∞v

307

GaP

Gallium monophosphide

³Σ

C_∞v

308

GaP

Gallium monophosphide

¹Σ

C_∞v

309

GaAs

Gallium arsenide

³Π

310

GaAs

Gallium arsenide

¹Σ

311

boron nitride

³Π

C_∞v

312

boron nitride

¹Σ

C_∞v

313

Cyano radical

²Σ

C_∞v

314

CN^-

cyanide anion

¹Σ

C_∞v

315

SiP

Silicon monophosphide

²Π

C_∞v

316

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

317

N₂

Nitrogen diatomic

318

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

319

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

320

Phosphorus mononitride

¹Σ

C_∞v

321

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

322

AsN

Arsenic mononitride

¹Σ

C_∞v

323

AsP

Arsenic monophosphide

¹Σ

C_∞v

324

HCN

Hydrogen cyanide

¹Σ

C_∞v

325

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

326

HNC⁺

hydrogen isocyanide cation

327

HCP⁺

Phosphaethyne cation

328

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

329

LiNH₂

lithium amide

330

HBNH

Boranimine

¹Σ

C_∞v

331

CNH₂

Aminomethylidyne radical

²B₂

C_2v

332

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

333

HCNH

methyleneazane

²A^'

CS cis

334

HCNH

methyleneazane

²A^'

CS trans

335

H₂NN

Isodiazene

336

N₂H₂

(E)-diazene

¹A_g

C_2h

337

N₂H₂

(Z)-Diazene

¹A₁

C_2v

338

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

339

CH₂NH

Methanimine

¹A^'

C_s

340

CH₂NH⁺

Methanimine cation

341

CHNH₂

aminomethylene

342

CHNH₂⁺

Aminocarbene cation

343

CH₂PH

Phosphaethene

¹A^'

C_s

344

BH₂NH₂

Boranamine

345

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

346

N₂H₄

Hydrazine

¹A

C₂

347

N₂H₄⁺

hydrazine cation

²A_G

C_2h

348

CH₃NH₂

methyl amine

¹A^'

C_s

349

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

350

SiH₃NH₂

Silane, amino

351

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

352

BH₃PH₃

borane phosphine

353

BH₃NH₃

borane ammonia

¹A₁

C_3v

354

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

355

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

356

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

357

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

358

N₂H₇⁺

ammonia ammonium dimer

359

LiO

lithium oxide

²Σ

C_∞v

360

LiS

Lithium monosulfide

²Π

C_∞v

361

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

362

NaO

sodium monoxide

²Σ

C_∞v

363

NaS

Sodium sulfide

²Π

C_∞v

364

LiSe

Lithium monoselenide

365

BeO

beryllium oxide

¹Σ

C_∞v

366

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

367

CaO

Calcium monoxide

¹Σ

C_∞v

368

CaS

Calcium sulfide

¹Σ

C_∞v

369

boron monoxide

²Σ

C_∞v

370

ScO

Scandium monoxide

²Σ

C_∞v

371

GaO

Gallium monoxide

²Σ

C_∞v

372

GaS

Gallium monosulfide

373

Carbon monoxide

¹Σ

C_∞v

374

CO^-

carbon monoxide anion

²Π

C_∞v

375

CO⁺

carbon monoxide cation

²Σ

C_∞v

376

SiO

Silicon monoxide

¹Σ

C_∞v

377

SiS

silicon monosulfide

¹Σ

C_∞v

378

TiO

Titanium monoxide

³Δ

C_∞v

379

CSe

Carbon monoselenide

¹Σ

C_∞v

380

GeO

Germanium monoxide

¹Σ

C_∞v

381

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

382

GeS

Germanium monosulfide

¹Σ

C_∞v

383

SiSe

Silicon Monoselenide

384

SiSe⁺

Silicon Monoselenide cation

385

GeSe

Germanium monoselenide

386

Nitric oxide

²Π

C_∞v

387

NO^-

nitric oxide anion

³Σ

C_∞v

388

NO⁺

nitric oxide cation

¹Σ

C_∞v

389

Mononitrogen monosulfide

²Π

C_∞v

390

NS^-

nitrogen sulfide anion

³Σ

C_∞v

391

Phosphorus monoxide

²Π

C_∞v

392

phosphorus sulfide

²Σ

C_∞v

393

Vanadium monoxide

⁴Σ^-

394

NSe

Nitrogen monoselenide

²Π

C_∞v

395

AsS

Arsenic monosulfide

²Π

C_∞v

396

PSe

Phosphorus monoselenide

²Π

C_∞v

397

AsSe

Arsenic monoselenide

²Π

C_∞v

398

O₂

Oxygen diatomic

³Σ_g

D_∞h

399

O₂

Oxygen diatomic

¹Δ_g

D_∞h

400

O₂^-

oxygen diatomic anion

²Π

D_∞h

401

O₂^--

dioxygen dianion

402

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

403

Sulfur monoxide

³Σ

C_∞v

404

Sulfur monoxide

¹Σ

C_∞v

405

SO⁺

sulfur monoxide cation

²Π

C_∞v

406

S₂

Sulfur diatomic

³Σ_g

D_∞h

407

SeO

Selenium monoxide

³Σ

C_∞v

408

Se₂

Selenium diatomic

³Σ_g

D_∞h

409

LiOH

lithium hydroxide

¹Σ

C_∞v

410

BeOH

beryllium monohydroxide

²A^'

C_s

411

BeOH

beryllium monohydroxide

²Σ

C_∞v

412

HBO

Boron hydride oxide

¹Σ

C_∞v

413

HBS

hydrogen boron sulfide

¹Σ

C_∞v

414

COH

Hydroxymethylidyne

415

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

416

HCO

Formyl radical

²A^'

C_s

417

HCO^-

formyl anion

¹A^'

C_s

418

HCO⁺

Formyl cation

¹Σ

C_∞v

419

HNO

Nitrosyl hydride

¹A^'

C_s

420

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

421

NOH

Hydroxyimidogen

³A^"

C_s

422

NOH⁺

O-protonated nitric oxide

²A^'

C_s

423

HO₂

Hydroperoxy radical

²A^"

C_s

424

HO₂⁺

Hydroperoxy cation

³A^"

C_s

425

HSO⁺

Sulfur Monoxide, S-protonated

426

SOH

Sulfur Hydroxide

427

SOH⁺

Sulfur Monoxide, protonated

428

HS₂

Thiosulfeno radical

²A^"

C_s

429

H₂CO

Formaldehyde

¹A₁

C_2v

430

H₂CO^-

formaldehyde anion

²A^'

C_s

431

H₂CO^-

formaldehyde anion

432

H₂CO⁺

formaldehyde cation

²B₂

C_2v

433

HOCH

hydroxycarbene

¹A^'

CS trans

434

HOCH

hydroxycarbene

¹A^'

CS cis

435

H₂CS

Thioformaldehyde

¹A₁

C_2v

436

H₂CS^-

thioformaldehyde anion

437

H₂CS^-

thioformaldehyde anion

438

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

439

H₂CSe

Selenoformaldehyde

440

H₂NO

nitroxide

²B₁

C_2v

441

H₂NO

nitroxide

²A^'

C_s

442

H₂O₂

Hydrogen peroxide

¹A

C₂

443

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

444

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

445

H₂OO

water oxide

446

HOSH

hydrogen thioperoxide

447

H₂S₂

Disulfane

¹A

C₂

448

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

449

H₂Se₂

hydrogen diselenide

450

CH₂OH

Hydroxymethyl radical

²A

C₁

451

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

452

CH₃O^-

methoxy anion

¹A₁

C_3v

453

CH₃O⁺

Methoxy cation

³A₁

C_3v

454

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

455

NH₂OH

hydroxylamine

¹A^'

C_s

456

NH₂OH⁺

Hydroxylamine cation

457

NH₃O

Ammonia Oxide

¹A₁

C_3v

458

H₂POH

Phosphinous acid

¹A₁^'

CS trans

459

H₂POH

Phosphinous acid

¹A₁^'

CS cis

460

H₃PO

Phosphine oxide

¹A₁

C_3v

461

NH₂SH

Thiohydroxylamine

462

NH₂SH

Thiohydroxylamine

463

NH₃S

sulfidoazane

464

CH₃OH

Methyl alcohol

¹A^'

C_s

465

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

466

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

467

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

468

CH₃OH⁺

Methyl alcohol cation

²A

C₁

469

CH₃SH

Methanethiol

¹A^'

C_s

470

CH₃SH⁺

Methanethiol cation

²A^"

C_s

471

SiH₃OH

silanol

472

NH₂OH₂⁺

protonated hydroxylamine

473

NH₃OH⁺

N-protonated hydroxylamine

474

H₂OH₂O

water dimer

¹A^'

C_s

475

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

476

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

477

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

478

LiF

lithium fluoride

¹Σ

C_∞v

479

LiCl

lithium chloride

¹Σ

C_∞v

480

NaF

sodium fluoride

¹Σ

C_∞v

481

NaF⁺

sodium fluoride cation

²Σ

C_∞v

482

NaCl

Sodium Chloride

¹Σ

C_∞v

483

LiBr

Lithium Bromide

¹Σ

C_∞v

484

LiF⁺

lithium fluoride cation

²Π

C_∞v

485

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

486

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

487

TiCl

Titanium Monochloride

⁴Σ

C_∞v

488

ZnF

Zinc monofluoride

²Σ

C_∞v

489

CaBr

Calcium monobromide

490

Boron monofluoride

¹Σ

C_∞v

491

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

492

AlCl

Aluminum monochloride

¹Σ

C_∞v

493

ScF

Scandium monofluoride

¹Σ

C_∞v

494

BBr

Boron monobromide

¹Σ

C_∞v

495

GaF

Gallium monofluoride

¹Σ

C_∞v

496

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

497

AlBr

Aluminum monobromide

498

GaCl

Gallium monochloride

¹Σ_G

C_∞v

499

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

500

GaBr

Gallium monobromide

501

Fluoromethylidyne

²Π

C_∞v

502

SiF

silicon monofluoride

²Π

C_∞v

503

SiF^-

silicon monofluoride anion

³Σ

C_∞v

504

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

505

SiCl

Clorosilylidyne

²Π

C_∞v

506

CBr

Carbon monobromide

²Π

C_∞v

507

GeF

Germanium monofluoride

²Π

C_∞v

508

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

509

GeCl

Germanium monochloride

²Π

C_∞v

510

GeCl⁺

Germanium monochloride cation

511

SiBr

Silicon monobromide

²Π

C_∞v

512

SiBr⁺

Silicon monobromide cation

513

NCl

nitrogen monochloride

³Σ

C_∞v

514

AsF

Arsenic monofluoride

³Σ

C_∞v

515

AsF

Arsenic monofluoride

¹Δ

C_∞v

516

NBr

nitrogen monobromide

³Σ^-

C_∞v

517

AsCl

Arsenic monochloride

³Σ

C_∞v

518

PBr

Phosphorus monobromide

519

Oxygen monofluoride

²Π

C_∞v

520

ClO

Monochlorine monoxide

²Π

C_∞v

521

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

522

Monosulfur monofluoride

²Π

C_∞v

523

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

524

SCl

sulfur monochloride

²Π

C_∞v

525

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

526

BrO

Bromine monoxide

²Π

C_∞v

527

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

528

BrO⁺

Bromine monoxide cation

529

SeF

Selenium monofluoride

²Π

C_∞v

530

SBr

Sulfur monobromide radical

531

SBr⁺

Sulfur monobromide cation

532

SeCl

Selenium monochloride

²Π

C_∞v

533

SeBr

Selenium monobromide

534

BrCl

Bromine monochloride

¹Σ

C_∞v

535

F₂

Fluorine diatomic

¹Σ_g

D_∞h

536

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

537

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

538

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

539

ClF⁺

clorine monofluoride cation

²Π

C_∞v

540

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

541

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

542

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

543

BrF

Bromine monofluoride

¹Σ

C_∞v

544

Br₂

Bromine diatomic

¹Σ_g

D_∞h

545

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

546

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

547

HCF

Fluoromethylene

¹A^'

C_s

548

HCF

Fluoromethylene

³A^"

C_s

549

HCCl

Chloromethylene

¹A^'

C_s

550

HCCl

Chloromethylene

³A^"

C_s

551

HSiF

fluorosilylene

552

HSiCl

Chlorosilylene

553

HSiBr

monobromosilylene

554

CHBr

bromomethylene

¹A^'

C_s

555

CHBr

bromomethylene

³A^"

C_s

556

HOF

Hypofluorous acid

¹A^'

C_s

557

HOCl

hypochlorous acid

¹A^'

C_s

558

HOCl⁺

hypochlorous acid cation

559

HOBr

Hypobromous acid

¹A^'

C_s

560

HOBr⁺

Hypobromous acid cation

²A^"

C_s

561

F₂H⁺

Fluorine, protonated

¹A^'

C_s

562

ClFH⁺

Chlorine fluoride, F-protonated

563

FClH⁺

Chlorine fluoride, Cl-protonated

564

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

565

CH₂Br

bromomethyl radical

²A^'

C_s

566

CH₂Br

bromomethyl radical

567

CH₂F

fluoromethyl radical

²A

C_s

568

CH₂F⁺

fluoromethyl cation

569

CH₂Cl⁺

chloromethyl cation

570

CH₂Cl

chloromethyl radical

²A^'

C_s

571

CH₂Cl

chloromethyl radical

²B₁

C_2v

572

NH₂Cl

chloramine

¹A^'

C_s

573

CH₃F⁺

methyl fluoride cation

574

CD₃F

methylfluoride-d3

¹A₁

C_3v

575

CH₃F

Methyl fluoride

¹A₁

C_3v

576

CD₃Cl

methyl chloride d3

¹A₁

C_3v

577

CH₃Cl

Methyl chloride

¹A₁

C_3v

578

CH₃Cl⁺

Methyl chloride cation

579

SiH₃F

monofluorosilane

¹A₁

C_3v

580

SiH₃Cl

chlorosilane

¹A₁

C₁

581

CH₃Br

methyl bromide

¹A₁

C_3v

582

GeH₃F

monofluorogermane

583

GeH₃Cl

monochlorogermane

584

SiH₃Br

bromosilane

¹A₁

C_3v

585

NH₃Cl⁺

protonated monochloroammonia

586

CH₃ClH⁺

methyl chloride, protonated

587

NH₄Cl

Ammonium chloride

588

LiNe⁺

Lithium Neon cation

589

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

590

Ar₂

Argon diatomic

¹S_g

D_∞h

591

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

592

Li₃

Lithium trimer

²B₂

C_2v

593

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

594

C₃

carbon trimer

¹Σ_g

D_∞h

595

C₃

carbon trimer

¹A₁

C_2v

596

SiC₂

Silicon dicarbide

597

C₃H₃

cyclopropenyl radical

²A^'

C_s

598

C₃H₄

cyclopropene

¹A₁

C_2v

599

CH₂CCH₂

allene

¹A₁

D_2d

600

CH₃CCH

propyne

¹A^'

C_3v

601

C₃H₅

Allyl radical

²A₂

C_2v

602

C₃H₅

Allyl radical

²A^"

C_s

603

CH₃CHCH

1-propenyl radical

²A^'

C_s

604

C₃H₆

Cyclopropane

¹A₁^'

D_3h

605

CH₂CHCH₃

Propene

¹A^'

C_s

606

C₃H₇

n-Propyl radical

²A^"

C₁

607

C₃H₇⁺

cyclopropane, protonated

608

CH₃CHCH₃

Isopropyl radical

²A

C₂

609

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

610

C₃H₈

Propane

¹A₁

C_2v

611

Si₃H₈

trisilane

612

LiCN

lithium cyanide

¹Σ

C*V LiCN

613

LiCN

lithium cyanide

¹A^'

C_s

614

LiCN

lithium cyanide

¹Σ

C*V LiNC

615

NaCN

Sodium Cyanide

¹Σ

C_∞v

616

NaCN

Sodium Cyanide

¹A

C_s

617

NaCN

Sodium Cyanide

¹Σ

C_∞v

618

ZnCN

Zinc monocyanide

²Σ

C_∞v

619

ZnNC

Zinc isocyanide

²Σ

C_∞v

620

AlCN

Aluminum monocyanide

621

AlNC

Aluminum isocyanide

622

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

623

CNN

Diazocarbene

624

NCN

Cyanoimidogen

³Σ_g

D_∞h

625

NCN

Cyanoimidogen

¹Σ_g

D_∞h

626

N₃

azide radical

²Π_g

D_∞h

627

N₃⁺

azide cation

³Σ_g

D_∞h

628

N₃⁺

azide cation

³Σ

C_∞v

629

HCCN

cyanomethylene

³A^"

C_s

630

HCCN

cyanomethylene

³Σ

C_∞v

631

HCCN

cyanomethylene

632

HN₃

hydrogen azide

¹A^'

C_s

633

HN₃⁺

Hydrazoic acid cation

634

HNCNH

diiminomethane

¹A

C₂

635

NH₂CN

cyanamide

¹A₁

C_2v

636

HNNNH⁺

1,2-Triazadienium

637

NH₂NN⁺

hydrazoic acid, protonated

638

CH₃CN

Acetonitrile

¹A₁

C_3v

639

CH₃CN^-

acetonitrile anion

²E

C_3v

640

CH₃CN^-

acetonitrile anion

²A^'

C_s

641

CHNCH₂

2H-Azirine

642

CHNHCH

1H-Azirine

643

H₂CCNH

Ethenimine

644

H₂CNCH

methyleneaminomethylene

645

HCCNH₂

Ethynamine

646

HCNCH₂⁺

2H-Azirine cation

647

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

648

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

649

NH₂CNH⁺

cyanamide, cn protonated

650

NH₃CN⁺

cyanamide, amine protonated

651

CH₂CHNH

vinylazine

²A^"

CS cis

652

CH₂CHNH

vinylazine

²A^"

CS trans

653

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

654

CH₃CHNH

ethanimine

¹A^'

CS NH down

655

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

656

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

657

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

658

CH₃CH₂NH₂

Ethylamine

659

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

660

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

661

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

662

Li₂O

dilithium oxide

¹Σ_g

D_∞h

663

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

664

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

665

Li₂S

dilithium sulfide

¹A₁

C_2v

666

Na₂O

disodium monoxide

¹Σ_g

Linear

667

Na₂O

disodium monoxide

¹A₁

C_2v

668

Na₂S

Sodium sulfide

669

Na₂S

Sodium sulfide

670

LiO₂

Lithium dioxide

671

NaO₂

Sodium superoxide

672

CCO

Dicarbon monoxide

³Σ

C_∞v

673

CCO

Dicarbon monoxide

¹Π

C_∞v

674

NCO

isocyanato radical

²Π

C_∞v

675

N₂O

Nitrous oxide

¹Σ

C_∞v

676

N₂O^-

Nitrous oxide anion

²A^'

C_s

677

NNS

Nitrogen sulfide

¹Σ

C_∞v

678

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

679

CO₂

Carbon dioxide

¹Σ_g

D_∞h

680

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

681

OCS

Carbonyl sulfide

¹Σ

C_∞v

682

CS₂

Carbon disulfide

¹Σ_g

D_∞h

683

CS₂^-

Carbon disulfide anion

²A₁

C_2v

684

TiO₂

Titanium dioxide

¹A₁

C_2v

685

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

686

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

687

OCSe

Carbonyl selenide

¹Σ

C_∞v

688

SCSe

Carbon sulfide selenide

689

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

690

CSe₂

Carbon diselenide

¹A₁

D_∞h

691

NO₂

Nitrogen dioxide

²A₁

C_2v

692

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

693

NSO

sulfinyl amidogen

694

SNO

Nitrogen oxide sulfide

695

AsO₂

Aresenic dioxide

²A₁

C_2v

696

O₃

Ozone

¹A₁

C_s

697

SO₂

Sulfur dioxide

¹A₁

C_2v

698

SSO

Disulfur monoxide

¹A^'

C_s

699

S₃

Sulfur trimer

¹A₁

C_2v

700

S₃

Sulfur trimer

701

S₃⁺

Sulfur trimer cation

²B₂

C_2v

702

SeO₂

Selenium dioxide

¹A₁

C_2v

703

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

704

HCCO

ketenyl radical

²Π

C_∞v

705

HCCO

ketenyl radical

²A^"

C_s

706

HCNO

fulminic acid

¹Σ

C_∞v

707

HCNO

fulminic acid

¹A^'

C_s

708

HNCS

Isothiocyanic acid

709

HSCN

thiocyanic acid

¹A^'

C_s

710

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

711

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

712

HCOO

formate neutral radical

²A^'

C_s

713

HOCO

Hydrocarboxyl radical

¹A^'

cis

714

HOCO

Hydrocarboxyl radical

¹A^'

trans

715

O₃H⁺

protonated ozone

¹A^'

C_s

716

O₃H⁺

protonated ozone

717

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

718

C₂H₂O

Oxirene

¹A₁

C_2v

719

CH₂CO

Ketene

¹A₁

C_2v

720

CH₂CS

Thioketene

721

Be(OH)₂

Beryllium hydroxide

722

Be(OH)₂

Beryllium hydroxide

723

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

724

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

725

NH₂NO

Nitrosamide

¹A

C₁

726

H₂COO

Dioxymethyl radical

²A^'

C_s

727

H₂COO⁺

dioxymethyl cation

²A^'

C_s

728

HCOOH

Formic acid

¹A^'

C_s

729

HCOOH

Formic acid

730

H₂O₃

Hydrogen trioxide

¹A

C₂

731

HSSSH

trisulfane

¹A^'

C_s

732

NaOCH₃

Sodium methoxide

¹A₁

C_3v

733

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

734

BH₃CO

Borane carbonyl

¹A₁

C_3v

735

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

736

CH₂COH⁺

ketene, protonated

737

CH₂NOH

formaldoxime

¹A^'

C_s

738

CH₃NO

nitrosomethane

¹A^'

C_s

739

CHONH₂

formamide

¹A^'

Planar

740

CHONH₂

formamide

¹A

Non-Planar

741

CNOH₃

1,2-oxaziridine

¹A

C₁

742

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

743

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

744

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

745

CHSNH₂

thioformamide

746

NHCHSH

Methanimidothioic acid

747

C₂H₄O

Ethylene oxide

¹A₁

C_2v

748

C₂H₄O⁺

ethylene oxide cation

749

CH₃CHO

Acetaldehyde

¹A^'

C_s

750

CH₃CHO⁺

acetaldehyde cation

751

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

752

C₂H₄S

Thiirane

¹A₁

C_2v

753

CH₂CHSH

Ethenethiol

754

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

755

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

756

NH₂CHOH⁺

Formamide, O-protonated

757

CH₂(OH)₂

methanediol

¹A

C₂

758

CH₃SSH

Hydrogen methyl disulfide

759

HSCH₂SH

Methanedithiol

760

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

761

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

762

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

763

NH₂CH₂OH

aminomethanol

764

CH₃CH₂OH

Ethanol

¹A^'

C_s

765

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

766

CH₃CH₂SH

ethanethiol

¹A^'

C_s

767

CH₃CH₂SH

ethanethiol

¹A

C₁

768

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

769

CH₃SCH₃⁺

dimethyl sulfide cation

770

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

771

CuF₂

Copper difluoride

²Π_g

D_∞h

772

CNF

iso cyanogen fluoride

¹Σ

C_∞v

773

BrCN

Cyanogen bromide

¹Σ

C_∞v

774

FBO

Boron monofluoride monoxide

775

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

776

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

777

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

778

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

779

BeBr₂

Beryllium bromide

780

CaBr₂

Calcium dibromide

781

FCO

Carbonyl fluoride

²A^'

C_s

782

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

783

ClCO

carbonyl monochloride

²A^'

C_s

784

BF₂

Boron difluoride radical

²A₁

C_2v

785

FNO

Nitrosyl fluoride

¹A^'

C_s

786

ClNO

Nitrosyl chloride

¹A^'

C_s

787

FNS

Thionitrosyl fluoride

¹A^'

C_s

788

FSN

Thiazyl fluoride

¹A^'

C_s

789

OPCl

Phosphorus oxychloride

790

CF₂

Difluoromethylene

¹A₁

D_∞h

791

CFCl

chlorofluoromethylene

¹A^'

C_s

792

SiF₂

Silicon difluoride

¹A₁

C_2v

793

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

794

GeF₂

Germanium difluoride

¹A₁

C_2v

795

GeCl₂

Germanium dichloride

¹A₁

C_2v

796

CBr₂

dibromomethylene

¹A₁

C_2v

797

CBr₂

dibromomethylene

³B₁

C_2v

798

FOO⁺

Fluorine dioxide cation

799

OClO

Chlorine dioxide

²B₁

D_∞h

800

OClO^-

Chlorine dioxide anion

¹A^'

C_s

801

ClSO

Sulfur chloride oxide

²A^"

C_s

802

BrOO

Bromine dioxide

803

OBrO

Bromine dioxide radical

²B₁

C_2v

804

PF₂

Phosphorus difluoride

805

PF₂⁺

Phosphorus difluoride cation

806

FClO

chlorosyl fluoride

¹A^'

C_s

807

ClOF

Chlorine hypofluorite

¹A^'

C_s

808

SF₂

sulfur difluoride

¹A₁

C_2v

809

SF₂^-

sulfur difluoride anion

²A^'

C_s

810

SF₂^-

sulfur difluoride anion

²Π

D_∞h

811

SCl₂

Sulfur dichloride

¹A₁

C_2v

812

SeF₂

Selenium difluoride

813

SeCl₂

Selenium Dichloride

814

SBr₂

Sulfur dibromide

815

SeBr₂

Selenium dibromide

816

F₃^-

trifluoride anion

¹Σ_g

D_∞h

817

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

818

Br₃^-

tribromide anion

819

SFCl

Sulfur chloride fluoride

820

HCCF

Fluoroacetylene

¹Σ

C_∞v

821

HCCCl

Chloroacetylene

¹Σ

C_∞v

822

HCCBr

bromoacetylene

¹Σ

C_∞v

823

HFCO⁺

formyl fluoride cation

²A^'

C_s

824

CHCl₂

dichloromethyl radical

²B₁

C_2v

825

CHCl₂

dichloromethyl radical

²A^'

C_s

826

CHF₂

difluoromethyl radical

²A

C_s

827

CHF₂⁺

difluoromethyl cation

828

CHFCl

Chlorofluoromethyl radical

829

CHFCl⁺

Chlorofluoromethyl cation

830

CHCl₂⁺

dichloromethyl cation

831

CHBr₂

dibromomethyl radical

832

NHF₂

difluoramine

833

NHCl₂

dichloroamine

834

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

835

SiH₂F₂

difluorosilane

836

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

837

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

838

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

839

CH₂Br₂

dibromomethane

¹A₁

C_2v

840

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

841

CH₃MgBr

Methyl Magnesium Bromide

842

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

843

CH₂FOH

fluoromethanol

844

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

845

CHClCH₃

1-chloroethyl radical

²A

C₁

846

C₂H₅Br

Ethyl bromide

¹A^'

C_s

847

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

848

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

849

C₄

Carbon tetramer

³Σ_g

D_∞h

850

C₄

Carbon tetramer

851

C₄H₂

Diacetylene

¹Σ_g

D_∞h

852

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

853

C₄H₄

cyclobutadiene

¹A_g

D_2h

854

C₄H₄

Tetrahedrane

855

C₄H₆

1-Methylcyclopropene

¹A

C₁

856

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

857

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

858

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

859

C₄H₈

methylcyclopropane

¹A^'

C_s

860

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

861

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

862

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

863

Li₃N

trilithium nitride

¹A^'

D_3h

864

Li₃N

trilithium nitride

¹A₁

C_3v

865

C₂N₂

Cyanogen

¹Σ_g

D_∞h

866

As₄

Arsenic tetramer

¹A₁

T_d

867

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

868

H₂CNCN

cyanamide, methylene

869

HNCCNH

Ethenediimine

870

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

871

CH₃N₃

methyl azide

¹A^'

C_s

872

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

873

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

874

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

875

C₂H₅CN

ethyl cyanide

¹A^'

C_s

876

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

877

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

878

H₂NCHCHNH₂

diaminoethylene

879

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

880

CH₆N₃⁺

guanidinium

¹A₁

D₃

881

CH₇N₃

triaminomethane

882

C₄H₈

cyclobutane

¹A₁

D_2d

883

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

884

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

885

N(SiH₃)₃

trisilylamine

886

(CH₃)₃NH⁺

protonated trimethyl amine

887

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

888

C₃O

Tricarbon monoxide

¹Σ

C_∞v

889

ONNO

NO dimer

¹A_g

trans C2H

890

ONNO

NO dimer

¹A₁

cis C2V

891

S₂N₂

Disulfur dinitride

¹A_G

D_2h

892

CS₃^--

Carbonotrithioate

893

NO₃^-

nitrate anion

¹A₁^'

D_3h

894

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

895

SO₃

Sulfur trioxide

¹A₁^'

D_3h

896

SO₃^--

Sulfate dianion

897

SeO₃

selenium trioxide

¹A₁^'

D_3h

898

S₄

Sulfur tetramer

899

S₄

Sulfur tetramer

900

S₄

Sulfur tetramer

901

HNO₃

Nitric acid

¹A^'

C_s

902

NH₂NO₂

nitramide

¹A^'

C_s

903

C₃H₂O

Propadienal

904

C₃H₂O

Propadienal

905

C₂H₂O₂

Ethanedial

¹A_g

C_2h

906

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

907

H₂SO₃

Sulfurous acid

¹A^'

C_s

908

C₂H₃NO

Nitrosoethylene

909

CH₃NCO

methylisocyante

910

HOCH₂CN

cyanomethanol

911

CH₃NO₂

Methane, nitro-

¹A^'

C_s

912

NH₂COOH

Carbamic acid

¹A^'

C_s

913

NH₂COOH

Carbamic acid

¹A

C₁

914

H₃AlO₃

Aluminum hydroxide

915

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

916

CH₂CHCHO

Acrolein

¹A^'

C_s

917

CH₂CHCHO

Acrolein

918

NH₂CONH₂

Urea

¹A

C₂

919

NH₂CONH₂

Urea

¹A^'

C_s

920

NH₂CONH₂

Urea

¹A₁

C_2v

921

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

922

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

923

CH₃COCH₂

Acetonyl radical

²A^"

C_s

924

CH₂C(OH)NH₂

1-amino vinyl alchohol

925

CH₃C(OH)=NH

Ethaninidic acid

926

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

927

HCONHCH₃

N-methylformamide

¹A^'

CS cis

928

HCONHCH₃

N-methylformamide

¹A^'

CS trans

929

CH₃CSNH₂

Ethanethioamide

930

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

931

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

932

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

933

C₃H₅OH

Cyclopropanol

¹A

C₁

934

C₃H₆O

2-Propen-1-ol

¹A

C₁

935

C₃H₆O

Acetone enol

¹A^'

C_s

936

C₃H₆O

Oxetane

¹A₁

C_2v

937

C₃H₆O

Oxetane

¹A^'

C_s

938

CH₃CH₂CHO

Propanal

¹A^'

C_s

939

CH₃COCH₃

Acetone

¹A₁

C_2v

940

CH₃COCH₃^-

acetone anion

²A^'

C_s

941

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

942

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

943

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

944

C₃H₇OH

1-Propanol

945

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

946

Li₂F₂

Lithium fluoride dimer

947

FNO₂

Nitryl fluoride

¹A₁

C_2v

948

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

949

ClONO

chlorine nitrite

¹A^'

CS cis

950

CF₂O

Carbonic difluoride

¹A₁

C_2v

951

CF₂O⁺

Carbonic difluoride cation

952

Cl₂CS

Thiophosgene

¹A₁

C_2v

953

BF₃

Borane, trifluoro-

¹A^'

D_3h

954

BF₃⁺

boron trifluoride cation

²B₂

C_2v

955

BF₃⁺

boron trifluoride cation

956

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

957

BClF₂

Chlorodifluoroborane

958

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

959

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

960

BCl₃⁺

Boron Trichloride cation

961

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

962

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

963

BBr₃

Boron tribromide

¹A₁^'

D_3h

964

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

965

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

966

CF₂Cl

difluorochloromethyl radical

967

SiF₃

Silicon trifluoride radical

²A₁

C_3v

968

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

969

CFCl₂

dichlorofluoromethyl radical

970

CBr₃

tribromomethyl radical

971

ClO₂F

Chloryl fluoride

¹A^'

C_s

972

F₂SO

Thionyl Fluoride

¹A^'

C_s

973

ClOOCl

Dichlorine dioxide

¹A

C₂

974

SSCl₂

Thiothionyl chloride

975

NF₃

Nitrogen trifluoride

¹A₁

C_3v

976

NCl₃

nitrogen trichloride

¹A₁

C_3v

977

AsCl₃

Arsenous trichloride

¹A₁

C_3v

978

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

979

PBr₃

Phosphorus tribromide

¹A₁

C_3v

980

SF₃

Sulfur trifluoride

²A^'

C_s

981

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

982

ClF₃

Chlorine trifluoride

¹A₁

C_2v

983

HClO₃

Chloric Acid

¹A^'

C_s

984

HClO₃

Chloric Acid

¹A

C₁

985

CHF₃

Methane, trifluoro-

¹A₁

C_3v

986

SiHF₃

trifluorosilane

987

CDCl₃

trichloromethane-d

¹A₁

C_3v

988

CHCl₃

Chloroform

¹A₁

C_3v

989

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

990

CHFClBr

fluorochlorobromomethane

¹A

C₁

991

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

992

CHBr₂F

dibromofluoromethane

993

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

994

AsF₃H⁺

Arsenic trifluoride, protonated

995

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

996

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

997

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

998

CHBrCHBr

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

999

CHBrCHBr

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

1000

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1001

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1002

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1003

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1004

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1005

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1006

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1007

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1008

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1009

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1010

CH₂CHCH₂F

Allyl Fluoride

1011

CH₂CHCH₂F

Allyl Fluoride

1012

CH₃CHCHF

trans-1-Fluoro-1-propene

1013

CH₂FCH₂OH

2-fluoroethanol

1014

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1015

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1016

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1017

CH₂FCH₂CH₃

1-Fluoropropane

1018

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1019

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1020

B₅H₉

pentaborane9

1021

C₅H₄

pentatetraene

1022

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1023

C₅H₆

Propellane

¹A₁

D_3h

1024

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1025

C₅H₈

Bicyclo[1.1.1]pentane

1026

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1027

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1028

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1029

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1030

C₄H₄N

pyrrolide radical

²A₂

C_2v

1031

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1032

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1033

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1034

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1035

C₄H₅N

Pyrrole

¹A₁

C_2v

1036

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1037

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1038

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1039

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1040

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1041

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1042

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1043

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1044

B₂O₃

diboron trioxide

1045

B₂O₃

diboron trioxide

1046

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1047

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1048

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1049

HOONO₂

peroxy nitric acid

¹A

C₁

1050

HSO₄^-

bisulfate anion

¹A^'

C_s

1051

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1052

CHOOCHO

diformyl ether

1053

H₂SeO₄

Selenic acid

¹A

C₂

1054

C₃H₃NO

Isoxazole

¹A^'

C_s

1055

C₃H₃NO

Oxazole

¹A^'

C_s

1056

C₃H₃NS

Thiazole

1057

C₄H₄O

Furan

¹A₁

C₂

1058

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1059

C₄H₄Se

selenophene

1060

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1061

HOCHCCHOH

allenediol

¹A

C₂

1062

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1063

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1064

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1065

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1066

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1067

CH₂CHSCHCH₂

Divinyl sulfide

1068

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1069

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1070

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1071

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1072

C₄H₁₀O

1-Butanol

¹A^'

C_s

1073

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1074

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1075

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1076

C₄H₉SH

1-Butanethiol

1077

BrONO₂

Bromine nitrate

¹A^'

C_s

1078

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1079

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1080

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1081

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1082

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1083

CCl₄

Carbon tetrachloride

¹A₁

T_d

1084

CBrCl₂F

bromodichlorofluoromethane

1085

CBr₂ClF

dibromochlorofluoromethane

1086

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1087

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1088

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1089

CBr₄

Carbon tetrabromide

¹A₁

T_d

1090

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1091

GeBr₄

Germanium tetrabromide

1092

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1093

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1094

SeF₄

Selenium tetrafluoride

1095

SCl₄

Sulfur tetrachloride

1096

HClO₄

perchloric acid

¹A

C_s

1097

CF₃OH

trifluoromethanol

¹A^'

C_s

1098

CH₂ClCCCl

1,3-dichloropropyne

1099

CHCl₂CCH

3,3-dichloropropyne

1100

CHCl₂CHO

dichloroacetaldehyde

1101

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1102

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1103

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1104

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1105

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1106

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1107

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1108

CH₂FCH₂CH₂F

1,3-difluoropropane

1109

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1110

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1111

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1112

C₂H₂N₂O

Furazan

1113

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1114

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1115

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1116

C₆H₅^-

phenyl anion

¹A₁

C_2v

1117

C₆H₆

Prismane

1118

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1119

C₆H₆

Benzene

¹A_1g

D_6h

1120

C₆H₆

Benzvalene

¹A₁

C_2v

1121

C₆H₆

Dewar Benzene

1122

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1123

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1124

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1125

C₆H₈

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

¹A^'

C_2h

1126

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1127

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1128

C₆H₁₂

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

¹A^'

C_s

1129

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1130

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1131

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1132

C₆H₁₂

hex-1-ene

¹A^'

C_s

1133

N₃P₃

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

1134

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1135

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1136

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1137

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1138

C₃H₂O₃

vinylene carbonate

1139

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1140

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1141

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1142

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1143

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1144

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1145

C₅H₆O

2H-Pyran

1146

C₅H₆O

2-methylfuran

¹A^'

C_s

1147

C₅H₆O

3-Methylfuran

¹A^'

C_s

1148

C₅H₆O

Pentadienal

1149

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1150

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1151

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1152

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1153

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1154

C₃H₇ONO

Propyl nitrite

¹A

C₁

1155

C₅H₈O

Cyclopentanone

¹A

C₂

1156

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1157

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1158

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1159

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1160

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1161

C₄F₂

difluorobutadiyne

1162

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1163

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1164

C₂ClF₃

Ethene, chlorotrifluoro-

1165

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1166

CFClCClF

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

¹A_G

C_2h

1167

CFClCFCl

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

¹A₁

C_2v

1168

C₂Br₄

tetrabromoethene

1169

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1170

SiF₅^-

silicon pentafluoride anion

1171

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1172

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1173

SF₅

Sulfur pentafluoride

²A₁

C_4v

1174

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1175

CHFClCHClF

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

¹A_G

C_i

1176

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1177

CHFClCHFCl

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

¹A

C₂

1178

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1179

CHCl₂CHCl₂

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

1180

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1181

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1182

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1183

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1184

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1185

C₄H₈O₂

Butanoic acid

¹A

C₁

1186

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1187

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1188

C₇H₁₄

cycloheptane

¹A

C₂

1189

CH(CN)₃

tricyanomethane

1190

HN=C=C(CN)₂

Dicyanoketenimine

1191

C₆H₁₅N

triethylamine

¹A

C₃

1192

C₅H₄O₂

furfural

¹A^'

OCCO cis

1193

C₅H₄O₂

furfural

¹A^'

OCCO trans

1194

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1195

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1196

C₅H₈O₂

Acetylacetone

¹A

C₂

1197

C₇H₁₀

Norbornene

1198

C₆H₁₂O

Oxepane

1199

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1200

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1201

F₂CCCF₂

tetrafluoroallene

1202

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1203

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1204

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1205

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1206

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1207

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1208

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1209

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1210

C₈H₆

Calicene

¹A₁

C_2v

1211

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1212

C₈H₆

Pentalene

¹A_g

C_2h

1213

C₈H₈

cubane

¹A_1G

O_h

1214

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1215

C₈H₁₆

cyclooctane

¹A₁

D_4d

1216

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1217

S₄N₄

Tetrasulfur tetranitride

1218

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1219

C₅H₉NO₂

Proline

¹A

C₁

1220

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1221

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1222

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1223

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1224

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1225

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1226

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1227

C₆H₄Cl₂

1,4-dichlorobenzene

1228

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1229

C₉H₈

Indene

¹A^'

C_s

1230

C₉H₈

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

¹A₁

D_2d

1231

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1232

C₉H₂₀

Nonane

¹A₁

C_2v

1233

C(CN)₄

tetracyanomethane

¹A₁

T_d

1234

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1235

CH₃COC₆H₅

acetophenone

¹A

C₁

1236

C₃Cl₃N₃

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

¹A₁^'

D_3h

1237

C₃F₆

hexafluoropropene

1238

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1239

C₈H₁₈O

1-Octanol

1240

C₁₀H₈

Azulene

¹A₁

C_2v

1241

C₁₀H₈

naphthalene

¹A_g

D_2h

1242

C₁₀H₁₀

bullvalene

1243

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1244

C₁₀H₂₂

Decane

¹A_G

C_2h

1245

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1246

C₄F₆

perfluorobutadiene

¹A

C₂

1247

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1248

C₁₂H₈

biphenylene

¹A_g

D_2h

1249

C₁₂H₁₀

Heptalene

¹A

C₂

1250

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1251

S₂F₁₀

disulphur decafluoride

1252

C₁₃H₁₀

Fluorene

1253

C₁₄H₁₄

Bibenzyl

¹A

C₂

1254

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1255

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1256

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1257

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1258

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1259

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	Be₂^-	Beryllium diatomic anion	be2-
120	Be₂⁺	Beryllium diatomic cation	be2+
121	Mg₂^-	magnesium diatomic anion	mg2-
122	Mg₂⁺	magnesium diatomic cation	mg2+
123	B₂^-	Boron diatomic anion	b2-
124	Al₂	Aluminum diatomic	al2
125	Al₂^-	aluminum diatomic anion	al2-
126	Al₂⁺	aluminum diatomic cation	al2+
127	BC^-	boron monocarbide anion	bc-
128	BC⁺	boron monocarbide cation	bc+
129	C₂^-	carbon diatomic anion	c2-
130	SiC^-	silicon monocarbide anion	sic-
131	SiC⁺	silicon monocarbide cation	sic+
132	Si₂	Silicon diatomic	si2
133	Si₂^-	silcon diatomic anion	si2-
134	Si₂⁺	silcon diatomic cation	si2+
135	Ge₂	Germanium diatomic	ge2
136	C₂H⁺	Ethynyl cation	c2h+
137	ZnCH₂	Zinc methylene	znch2
138	CCH₂	vinylidene	vinylidene
139	CuCH₃	monomethyl copper	cuch3
140	ZnCH₃	Zinc monomethyl	znch3
141	CH₃CH	methylmethylene	ch3ch
142	CH₂SiH₂	silaethylene	ch2sih2
143	C₂H₅⁺	Ethyl cation	c2h5+
144	CH₃SiH₃	methyl silane	ch3sih3
145	GeH₃CH₃	methyl germane	geh3ch3
146	LiN⁺	Lithium Nitride cation	lin+
147	BeN^-	Beryllium mononitride anion	ben-
148	BN^-	boron nitride anion	bn-
149	AlN^-	aluminum mononitride anion	aln-
150	AlN⁺	aluminum mononitride cation	aln+
151	BN⁺	boron nitride cation	bn+
152	AlN	Aluminum nitride	aln
153	CN⁺	Cyano cation	cn+
154	CP	Carbon monophosphide	cp
155	CP^-	carbon monophosphide anion	cp-
156	CP⁺	carbon monophosphide cation	cp+
157	SiN	Silicon nitride	sin
158	SiN^-	silicon mononitride anion	sin-
159	SiN⁺	silicon mononitride cation	sin+
160	SiP^-	Silicon monophosphide anion	sip-
161	SiP⁺	Silicon monophosphide cation	sip+
162	TiN	Titanium mononitride	tin
163	PN^-	phosphorus nitride anion	pn-
164	PN⁺	phosphorus nitride cation	pn+
165	P₂^-	phosphorus diatomic anion	p2-
166	P₂⁺	phosphorus diatomic cation	p2+
167	SbN	Antimony nitride	sbn
168	As₂	Arsenic diatomic	as2
169	HNB	hydrogen nitrogen boron	hnb
170	HNC	hydrogen isocyanide	hnc
171	HCN^-	Hydrogen cyanide anion	hcn-
172	HCP	Phosphaethyne	hcp
173	NNH	Dinitrogen monohydride	nnh
174	HPO	Hydrogen phosphorus oxide	hpo
175	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
176	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
177	H₂CN⁺	hydrocyanonium cation	h2cn+
178	HCNH⁺	N-protonated HCN	hcnh+
179	P₂H₄	Diphosphine	p2h4
180	CH₃PH₂	Methyl phosphine	ch3ph2
181	CH₃NH₃⁺	protonated methylamine	ch3nh3+
182	LiO^-	lithium oxide anion	lio-
183	LiO⁺	lithium oxide cation	lio+
184	NaO^-	sodium oxide anion	nao-
185	NaO⁺	sodium oxide cation	nao+
186	KO	Potassium monoxide	ko
187	KO⁺	Potassium monoxide cation	ko+
188	CuO	Copper Monoxide	cuo
189	BeO^-	Beryllium monoxide anion	beo-
190	BeS	beryllium sulfide	bes
191	MgO	magnesium oxide	mgo
192	MgO^-	magnesium oxide anion	mgo-
193	MgO⁺	magnesium oxide cation	mgo+
194	MgS	magnesium sulfide	mgs
195	MgS^-	magnesium sulfide anion	mgs-
196	MgS⁺	magnesium sulfide cation	mgs+
197	ZnO	zinc monoxide	zno
198	ZnS	Zinc sulfide	zns
199	BeS^-	Beryllium monosulfide anion	bes-
200	BeS⁺	Beryllium monosulfide cation	bes+
201	BO^-	boron monoxide anion	bo-
202	AlO	Aluminum monoxide	alo
203	AlO^-	Aluminum monoxide anion	alo-
204	AlO⁺	aluminum monoxide cation	alo+
205	BS	boron sulfide	bs
206	BS^-	boron monosulfide anion	bs-
207	BS⁺	boron monosulfide cation	bs+
208	AlS	Aluminum sulfide	als
209	AlS^-	aluminum monosulfide anion	als-
210	AlS⁺	aluminum monosulfide cation	als+
211	BO⁺	boron monoxide cation	bo+
212	CS	carbon monosulfide	cs
213	CS^-	carbon monosulfide anion	cs-
214	CS⁺	carbon monosulfide cation	cs+
215	SiO^-	silicon monoxide anion	sio-
216	SiO⁺	silicon monoxide cation	sio+
217	SiS^-	silicon monosulfide anion	sis-
218	SiS⁺	silicon monosulfide cation	sis+
219	CSe^-	Carbon monoselenide anion	cse-
220	CSe⁺	Carbon monoselenide cation	cse+
221	NS⁺	nitrogen sulfide cation	ns+
222	PO^-	phosphorus monoxide anion	po-
223	PO⁺	phosphorus monoxide cation	po+
224	PS^-	phosphorus monosulfide anion	ps-
225	PS⁺	phosphorus monosulfide cation	ps+
226	AsO	Arsenic monoxide	aso
227	SO^-	sulfur monoxide anion	so-
228	S₂^-	sulfur diatomic anion	s2-
229	S₂⁺	sulfur diatomic cation	s2+
230	SeO^-	selenium monoxide anion	seo-
231	SeO⁺	selenium monoxide cation	seo+
232	SeS	Selenium monosulfide	ses
233	SeS^-	selenium monosulfide anion	ses-
234	SeS⁺	selenium monosulfide cation	ses+
235	TeO	Tellurium monoxide	teo
236	Se₂^-	selenium diatomic anion	se2-
237	Se₂⁺	selenium diatomic cation	se2+
238	Te₂	Tellurium diatomic	te2
239	NaOH	sodium hydroxide	naoh
240	KOH	Potassium hydroxide	koh
241	MgOH	magnesium hydroxide	mgoh
242	CaOH	Calcium monohydroxide	caoh
243	HCS	Thioformyl radical	hcs
244	HCS^-	Thioformyl anion	hcs-
245	HCS⁺	Thioformyl cation	hcs+
246	HNO^-	Nitrosyl hydride anion	hno-
247	HNS	Sulfur imide	hns
248	HNS^-	Sulfur imide anion	hns-
249	HO₂^-	Hydroperoxy anion	ho2-
250	CH₃O	Methoxy radical	ch3o
251	CH₃S	thiomethoxy	ch3s
252	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
253	CH₃SeH	Methane selenol	ch3seh
254	H₂ONH₃	Water Ammonia Dimer	h2onh3
255	LiCl^-	lithium chloride anion	licl-
256	LiCl⁺	lithium chloride cation	licl+
257	NaF^-	sodium fluoride anion	naf-
258	KF	Potassium Fluoride	kf
259	NaCl^-	sodium chloride anion	nacl-
260	NaCl⁺	sodium chloride cation	nacl+
261	KCl	Potassium Chloride	kcl
262	CuF	Copper monofluoride	cuf
263	LiBr^-	lithium bromide anion	libr-
264	LiBr⁺	lithium bromide cation	libr+
265	CuCl	Copper monochloride	cucl
266	NaBr	Sodium Bromide	nabr
267	NaBr^-	sodium bromide anion	nabr-
268	NaBr⁺	sodium bromide cation	nabr+
269	KBr	Potassium Bromide	kbr
270	LiI	Lithium Iodide	lii
271	NaI	Sodium Iodide	nai
272	KI	Potassium Iodide	ki
273	LiF^-	lithium fluoride anion	lif-
274	BeF	Beryllium monofluoride	bef
275	BeF⁺	Beryllium monofluoride cation	bef+
276	BeCl	beryllium monochloride	becl
277	MgF	Magnesium monofluoride	mgf
278	MgF^-	magnesium fluoride anion	mgf-
279	CaF	Calcium monofluoride	caf
280	MgCl	magnesium monochloride	mgcl
281	MgCl^-	magnesium monochloride anion	mgcl-
282	MgCl⁺	magnesium monochloride cation	mgcl+
283	CaCl	calcium monochloride	cacl
284	ZnF^-	Zinc monofluoride anion	znf-
285	ZnF⁺	Zinc monofluoride cation	znf+
286	ZnCl	Zinc monochloride	zncl
287	BeCl^-	beryllium monochloride anion	becl-
288	BeCl⁺	beryllium monochloride cation	becl+
289	BF^-	Boron monofluoride anion	bf-
290	BF⁺	Boron monofluoride cation	bf+
291	AlF^-	Aluminum monofluoride anion	alf-
292	AlF⁺	Aluminum monofluoride cation	alf+
293	BCl	boron monochloride	bcl
294	BCl^-	boron monochloride anion	bcl-
295	BCl⁺	boron monochloride cation	bcl+
296	AlCl^-	aluminum monochloride anion	alcl-
297	AlCl⁺	aluminum monochloride cation	alcl+
298	AlI	Aluminum monoiodide	ali
299	CF^-	carbon monofluoride anion	cf-
300	CF⁺	carbon monofluoride cation	cf+
301	CCl	carbon monochloride	ccl
302	CCl^-	carbon monochloride anion	ccl-
303	CCl⁺	carbon monochloride cation	ccl+
304	SiCl^-	silicon monochloride anion	sicl-
305	SiCl⁺	silicon monochloride cation	sicl+
306	NF	nitrogen fluoride	nf
307	NF^-	nitrogen monofluorine anion	nf-
308	NF⁺	nitrogen monofluoirde cation	nf+
309	NCl^-	nitrogen monochloride anion	ncl-
310	NCl⁺	nitrogen monochloride cation	ncl+
311	PF	phosphorus monofluoride	pf
312	PF^-	phosphorus monofluoride anion	pf-
313	PF⁺	phosphorus monofluoride cation	pf+
314	PCl	phosphorus chloride	pcl
315	PCl^-	phosphorus monochloride anion	pcl-
316	PCl⁺	phosphorus monochloride cation	pcl+
317	SbF	Antimony monofluoride	sbf
318	SbCl	Antimony monochloride	sbcl
319	FO^-	flourine oxide anion	fo-
320	FO⁺	fluorine monoxide cation	fo+
321	ClO^-	chlorine monoxide anion	clo-
322	SF^-	sulfur monofluoride anion	sf-
323	SCl^-	sulfur monochloride anion	scl-
324	IO	Iodine monoxide	io
325	ClF^-	clorine monofluoride anion	clf-
326	BrF^-	bromine fluoride anion	brf-
327	BrF⁺	bromine fluoride cation	brf+
328	BrCl^-	bromine chloride anion	brcl-
329	BrCl⁺	bromine chloride cation	brcl+
330	IF	Iodine monofluoride	if
331	ICl	Iodine monochloride	icl
332	IBr	Iodine monobromide	ibr
333	I₂	Iodine diatomic	i2
334	I₂⁺	Iodine diatomic cation	i2+
335	DOCl	Hypochlorous acid-d	docl
336	HOI	Hypoiodous acid	hoi
337	FHF	Hydrogen difluoride	fhf
338	FHF^-	Hydrogen difluoride anion	fhf-
339	NH₂F	monofluoroamine	nh2f
340	H₂F₂	Hydrogen fluoride dimer	h2f2
341	CH₃I	methyl iodide	ch3i
342	SiH₃I	Silyl Iodide	sih3i
343	Ne₂	Neon diatomic	ne2
344	C₃⁺	carbon trimer cation	c3+
345	C₃H₃	Propargyl radical	propargyl
346	C₃H₃^-	Propargyl anion	c3h3-
347	C₃H₃⁺	cyclopropenyl cation	cpr+
348	C₃H₃⁺	Propargyl cation	c3h3+
349	C₃H₅⁺	Allyl cation	allyl+
350	Zn(CH₃)₂	dimethyl zinc	dmz
351	SiH₂(CH₃)₂	dimethylsilane	dms
352	KCN	Potassium cyanide	kcn
353	CuCN	Copper cyanide	cucn
354	N₃^-	azide anion	n3-
355	HCNN	diazomethyl radical	hcnn
356	CH₂N₂	diazirine	ch2n2
357	CH₂NN	diazomethane	ch2nn
358	CH₃CN⁺	Acetonitrile cation	ch3cn+
359	CH₃NC	methyl isocyanide	ch3nc
360	NHCHNH₂	aminomethanimine	cn2h4
361	C₂H₅N	Aziridine	c2h5n
362	CH₂CHNH₂	aminoethene	aminoethene
363	CH₂NCH₃	N-methylmethanimine	nmm
364	NH₂BHNH₂	diaminoborane	nh2bhnh2
365	CH₃NHCH₃	Dimethylamine	ch3nhch3
366	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
367	CNO^-	fulminate	cno-
368	NCO^-	cyanate	nco-
369	SCN	thiocyanato radical	scn
370	SCN^-	thiocyanide anion	scn-
371	BO₂	Boron dioxide	bo2
372	BO₂^-	Boron dioxide anion	bo2-
373	BO₂⁺	Boron dioxide cation	bo2+
374	N₂O⁺	Nitrous oxide cation	n2o+
375	CO₂^-	Carbon dioxide anion	co2-
376	OCS⁺	Carbonyl sulfide cation	cos+
377	SiO₂	silicon dioxide	sio2
378	CS₂⁺	Carbon disulfide cation	cs2+
379	SCTe	Carbon sulfide Telluride	scte
380	NO₂^-	Nitrogen dioxide anion	no2-
381	PO₂	Phosphorus dioxide	po2
382	PO₂^-	Phosphorus dioxide anion	po2-
383	PO₂⁺	Phosphorus dioxide cation	po2+
384	O₃^-	Ozone anion	o3-
385	O₃⁺	Ozone cation	o3+
386	SO₂^-	Sulfur dioxide anion	so2-
387	SO₂⁺	Sulfur dioxide cation	so2+
388	S₃^-	Sulfur trimer anion	s3-
389	TeO₂	Tellurium Dioxide	teo2
390	CS₂H⁺	Carbon disulfide, protonated	cs2h+
391	HNCO	Isocyanic acid	hnco
392	HOCN	cyanic acid	hocn
393	HCO₂^-	formate anion	hco2-
394	HNNO	nitrosoazane	hnno
395	HOCO⁺	Hydrocarboxyl cation	hoco+
396	HNO₂	Nitrous acid	hno2
397	HNO₂⁺	nitrous acid cation	hno2+
398	CH₂CO⁺	Ketene cation	ch2co+
399	HCCOH	ethynol	hccoh
400	CH₂O₂	Dioxirane	diox
401	CH₂CHO	Vinyloxy radical	ch2cho
402	CH₃CO	Acetyl radical	ch3co
403	CH₃CO^-	Acetyl anion	ch3co-
404	CH₃CO⁺	acetyl cation	ch3co+
405	CH₂OOH	CH2OOH radical	ch2ooh
406	CH₃OO	methylperoxy radical	ch3oo
407	CH₃OO^-	methylperoxy anion	ch3oo-
408	CH₃OO⁺	methylperoxy cation	ch3oo+
409	CH₂CHOH	ethenol	ch2choh
410	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
411	CH₃OOH	Methyl peroxide	ch3ooh
412	H₂OH₂CO	water formaldehyde dimer	h2oh2co
413	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
414	CH₃CH₂O	Ethoxy radical	ethoxy
415	CH₃OCH₂	methoxymethyl radical	ch3och2
416	CH₃OHH₂O	methanol water dimer	ch3ohh2o
417	H₂OCH₃OH	water methanol dimer	h2och3oh
418	ZnF₂	Zinc difluoride	znf2
419	FCN	Cyanogen fluoride	fcn
420	ClCN	chlorocyanogen	clcn
421	ICN	Cyanogen iodide	icn
422	MgCl₂	Magnesium dichloride	mgcl2
423	ZnCl₂	Zinc dichloride	zncl2
424	CaF₂	Calcium difluoride	caf2
425	BrNO	Nitrosyl bromide	brno
426	INO	Nitrosyl iodide	ino
427	CF₂^-	Difluoromethylene anion	cf2-
428	CF₂⁺	Difluoromethylene cation	cf2+
429	CCl₂	dichloromethylene	ccl2
430	CCl₂^-	dichloromethylene anion	ccl2-
431	CCl₂⁺	dichloromethylene cation	ccl2+
432	SiCl₂	Dichlorosilylene	sicl2
433	FOO	Dioxygen monofluoride radical	foo
434	ClOO	chloroperoxy radical	cloo
435	ClOO⁺	chloroperoxy cation	cloo+
436	OClO⁺	Chlorine dioxide cation	oclo+
437	ClS₂	Sulfur chloride	cls2
438	NF₂	Difluoroamino radical	nf2
439	NF₂⁺	Difluoroamino cation	nf2+
440	F₂O	Difluorine monoxide	f2o
441	SF₂⁺	sulfur difluoride cation	sf2+
442	Cl₂O	Dichlorine monoxide	cl2o
443	BrOCl	Bromine hypochlorite	brocl
444	BrOBr	Bromine oxide	brobr
445	I₃^-	triiodide	i3-
446	HCCF⁺	fluoroacetylene cation	hccf+
447	HFCO	formyl fluoride	hfco
448	COHCl	Formyl chloride	cohcl
449	COHBr	Formyl bromide	cohbr
450	BHF₂	Difluoroborane	bhf2
451	BHCl₂	Borane, dichloro-	bhcl2
452	HOClO	Chlorous acid	hoclo
453	CH₂FCl	fluorochloromethane	ch2fcl
454	CH₂FI	fluoroiodomethane	ch2fi
455	CH₂ClI	chloroiodomethane	ch2cli
456	CH₂BrI	bromoiodomethane	ch2bri
457	CH₂I₂	Diiodomethane	ch2i2
458	CH₂CHF⁺	fluoroethene cation	ch2chf+
459	C₂H₃Cl	Ethene, chloro-	ch2chcl
460	C₂H₃Br	vinyl bromide	c2h3br
461	C₂H₃I	Vinyl iodide	c2h3i
462	CH₃OCl	methyl hypochlorite	ch3ocl
463	C₂H₅F	fluoroethane	c2h5f
464	CH₃CH₂Cl	Ethyl chloride	c2h5cl
465	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
466	C₂H₅I	Ethyl iodide	c2h5i
467	XeF₂	Xenon difluoride	xef2
468	C₄⁺	Carbon tetramer cation	c4+
469	C₂H₃CCH	1-Buten-3-yne	c2h3cch
470	H₂CCCCH₂	Butatriene	h2cccch2
471	C₄H₆	Cyclobutene	c822355
472	C₄H₆	Methylenecyclopropane	c6142730
473	CH₂CCHCH₃	1,2-Butadiene	butad12
474	CH₃CCCH₃	2-Butyne	c503173
475	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
476	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
477	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
478	B(CH₃)₃	trimethylborane	bme3
479	Al(CH₃)₃	trimethyl aluminum	tma
480	C(CH₃)₃	Tert-butyl radical	tbutyl
481	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
482	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
483	CH₃CH(CH₃)CH₃	Isobutane	isobutane
484	SiH(CH₃)₃	trimethylsilane	trimsi
485	C₂N₂⁺	Cyanogen cation	c2n2+
486	P₄	Phosphorus tetramer	p4
487	HCCCN	Cyanoacetylene	hcccn
488	C₃H₃N	acrylonitrile	ch2chcn
489	CH₅N₃	Guanidine	guanidine
490	C₃H₇N	Cyclopropylamine	cpram
491	C₃H₇N	Azetidine	azet
492	C₂H₈N₂	Ethylenediamine	ethdiam
493	CH₃NHNHCH₃	dimethyl hydrazine	dmh
494	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
495	N(CH₃)₃	Trimethylamine	trimeam
496	As(CH₃)₃	trimethyl arsine	tmas
497	Li₂O₂	dilithium dioxide	li2o2
498	K₂O₂	dipotassium dioxide	k2o2
499	B₂O₂	Diboron dioxide	b2o2
500	CO₃^--	carbonate	co3--

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

Be₂^-

Beryllium diatomic anion

be2-

120

Be₂⁺

Beryllium diatomic cation

be2+

121

Mg₂^-

magnesium diatomic anion

mg2-

122

Mg₂⁺

magnesium diatomic cation

mg2+

123

B₂^-

Boron diatomic anion

b2-

124

Al₂

Aluminum diatomic

al2

125

Al₂^-

aluminum diatomic anion

al2-

126

Al₂⁺

aluminum diatomic cation

al2+

127

BC^-

boron monocarbide anion

bc-

128

BC⁺

boron monocarbide cation

bc+

129

C₂^-

carbon diatomic anion

c2-

130

SiC^-

silicon monocarbide anion

sic-

131

SiC⁺

silicon monocarbide cation

sic+

132

Si₂

Silicon diatomic

si2

133

Si₂^-

silcon diatomic anion

si2-

134

Si₂⁺

silcon diatomic cation

si2+

135

Ge₂

Germanium diatomic

ge2

136

C₂H⁺

Ethynyl cation

c2h+

137

ZnCH₂

Zinc methylene

znch2

138

CCH₂

vinylidene

139

CuCH₃

monomethyl copper

cuch3

140

ZnCH₃

Zinc monomethyl

znch3

141

CH₃CH

methylmethylene

ch3ch

142

CH₂SiH₂

silaethylene

ch2sih2

143

C₂H₅⁺

Ethyl cation

c2h5+

144

CH₃SiH₃

methyl silane

ch3sih3

145

GeH₃CH₃

methyl germane

geh3ch3

146

LiN⁺

Lithium Nitride cation

lin+

147

BeN^-

Beryllium mononitride anion

ben-

148

BN^-

boron nitride anion

bn-

149

AlN^-

aluminum mononitride anion

aln-

150

AlN⁺

aluminum mononitride cation

aln+

151

BN⁺

boron nitride cation

bn+

152

AlN

Aluminum nitride

aln

153

CN⁺

Cyano cation

cn+

154

Carbon monophosphide

155

CP^-

carbon monophosphide anion

cp-

156

CP⁺

carbon monophosphide cation

cp+

157

SiN

Silicon nitride

sin

158

SiN^-

silicon mononitride anion

sin-

159

SiN⁺

silicon mononitride cation

sin+

160

SiP^-

Silicon monophosphide anion

sip-

161

SiP⁺

Silicon monophosphide cation

sip+

162

TiN

Titanium mononitride

tin

163

PN^-

phosphorus nitride anion

pn-

164

PN⁺

phosphorus nitride cation

pn+

165

P₂^-

phosphorus diatomic anion

p2-

166

P₂⁺

phosphorus diatomic cation

p2+

167

SbN

Antimony nitride

sbn

168

As₂

Arsenic diatomic

as2

169

HNB

hydrogen nitrogen boron

hnb

170

HNC

hydrogen isocyanide

hnc

171

HCN^-

Hydrogen cyanide anion

hcn-

172

HCP

Phosphaethyne

hcp

173

NNH

Dinitrogen monohydride

nnh

174

HPO

Hydrogen phosphorus oxide

hpo

175

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

176

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

177

H₂CN⁺

hydrocyanonium cation

h2cn+

178

HCNH⁺

N-protonated HCN

hcnh+

179

P₂H₄

Diphosphine

p2h4

180

CH₃PH₂

Methyl phosphine

ch3ph2

181

CH₃NH₃⁺

protonated methylamine

ch3nh3+

182

LiO^-

lithium oxide anion

lio-

183

LiO⁺

lithium oxide cation

lio+

184

NaO^-

sodium oxide anion

nao-

185

NaO⁺

sodium oxide cation

nao+

186

Potassium monoxide

187

KO⁺

Potassium monoxide cation

ko+

188

CuO

Copper Monoxide

cuo

189

BeO^-

Beryllium monoxide anion

beo-

190

BeS

beryllium sulfide

bes

191

MgO

magnesium oxide

mgo

192

MgO^-

magnesium oxide anion

mgo-

193

MgO⁺

magnesium oxide cation

mgo+

194

MgS

magnesium sulfide

mgs

195

MgS^-

magnesium sulfide anion

mgs-

196

MgS⁺

magnesium sulfide cation

mgs+

197

ZnO

zinc monoxide

zno

198

ZnS

Zinc sulfide

zns

199

BeS^-

Beryllium monosulfide anion

bes-

200

BeS⁺

Beryllium monosulfide cation

bes+

201

BO^-

boron monoxide anion

bo-

202

AlO

Aluminum monoxide

alo

203

AlO^-

Aluminum monoxide anion

alo-

204

AlO⁺

aluminum monoxide cation

alo+

205

boron sulfide

206

BS^-

boron monosulfide anion

bs-

207

BS⁺

boron monosulfide cation

bs+

208

AlS

Aluminum sulfide

als

209

AlS^-

aluminum monosulfide anion

als-

210

AlS⁺

aluminum monosulfide cation

als+

211

BO⁺

boron monoxide cation

bo+

212

carbon monosulfide

213

CS^-

carbon monosulfide anion

cs-

214

CS⁺

carbon monosulfide cation

cs+

215

SiO^-

silicon monoxide anion

sio-

216

SiO⁺

silicon monoxide cation

sio+

217

SiS^-

silicon monosulfide anion

sis-

218

SiS⁺

silicon monosulfide cation

sis+

219

CSe^-

Carbon monoselenide anion

cse-

220

CSe⁺

Carbon monoselenide cation

cse+

221

NS⁺

nitrogen sulfide cation

ns+

222

PO^-

phosphorus monoxide anion

po-

223

PO⁺

phosphorus monoxide cation

po+

224

PS^-

phosphorus monosulfide anion

ps-

225

PS⁺

phosphorus monosulfide cation

ps+

226

AsO

Arsenic monoxide

aso

227

SO^-

sulfur monoxide anion

so-

228

S₂^-

sulfur diatomic anion

s2-

229

S₂⁺

sulfur diatomic cation

s2+

230

SeO^-

selenium monoxide anion

seo-

231

SeO⁺

selenium monoxide cation

seo+

232

SeS

Selenium monosulfide

ses

233

SeS^-

selenium monosulfide anion

ses-

234

SeS⁺

selenium monosulfide cation

ses+

235

TeO

Tellurium monoxide

teo

236

Se₂^-

selenium diatomic anion

se2-

237

Se₂⁺

selenium diatomic cation

se2+

238

Te₂

Tellurium diatomic

te2

239

NaOH

sodium hydroxide

naoh

240

KOH

Potassium hydroxide

koh

241

MgOH

magnesium hydroxide

mgoh

242

CaOH

Calcium monohydroxide

caoh

243

HCS

Thioformyl radical

hcs

244

HCS^-

Thioformyl anion

hcs-

245

HCS⁺

Thioformyl cation

hcs+

246

HNO^-

Nitrosyl hydride anion

hno-

247

HNS

Sulfur imide

hns

248

HNS^-

Sulfur imide anion

hns-

249

HO₂^-

Hydroperoxy anion

ho2-

250

CH₃O

Methoxy radical

ch3o

251

CH₃S

thiomethoxy

ch3s

252

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

253

CH₃SeH

Methane selenol

ch3seh

254

H₂ONH₃

Water Ammonia Dimer

h2onh3

255

LiCl^-

lithium chloride anion

licl-

256

LiCl⁺

lithium chloride cation

licl+

257

NaF^-

sodium fluoride anion

naf-

258

Potassium Fluoride

259

NaCl^-

sodium chloride anion

nacl-

260

NaCl⁺

sodium chloride cation

nacl+

261

KCl

Potassium Chloride

kcl

262

CuF

Copper monofluoride

cuf

263

LiBr^-

lithium bromide anion

libr-

264

LiBr⁺

lithium bromide cation

libr+

265

CuCl

Copper monochloride

cucl

266

NaBr

Sodium Bromide

nabr

267

NaBr^-

sodium bromide anion

nabr-

268

NaBr⁺

sodium bromide cation

nabr+

269

KBr

Potassium Bromide

kbr

270

LiI

Lithium Iodide

lii

271

NaI

Sodium Iodide

nai

272

Potassium Iodide

273

LiF^-

lithium fluoride anion

lif-

274

BeF

Beryllium monofluoride

bef

275

BeF⁺

Beryllium monofluoride cation

bef+

276

BeCl

beryllium monochloride

becl

277

MgF

Magnesium monofluoride

mgf

278

MgF^-

magnesium fluoride anion

mgf-

279

CaF

Calcium monofluoride

caf

280

MgCl

magnesium monochloride

mgcl

281

MgCl^-

magnesium monochloride anion

mgcl-

282

MgCl⁺

magnesium monochloride cation

mgcl+

283

CaCl

calcium monochloride

cacl

284

ZnF^-

Zinc monofluoride anion

znf-

285

ZnF⁺

Zinc monofluoride cation

znf+

286

ZnCl

Zinc monochloride

zncl

287

BeCl^-

beryllium monochloride anion

becl-

288

BeCl⁺

beryllium monochloride cation

becl+

289

BF^-

Boron monofluoride anion

bf-

290

BF⁺

Boron monofluoride cation

bf+

291

AlF^-

Aluminum monofluoride anion

alf-

292

AlF⁺

Aluminum monofluoride cation

alf+

293

BCl

boron monochloride

bcl

294

BCl^-

boron monochloride anion

bcl-

295

BCl⁺

boron monochloride cation

bcl+

296

AlCl^-

aluminum monochloride anion

alcl-

297

AlCl⁺

aluminum monochloride cation

alcl+

298

AlI

Aluminum monoiodide

ali

299

CF^-

carbon monofluoride anion

cf-

300

CF⁺

carbon monofluoride cation

cf+

301

CCl

carbon monochloride

ccl

302

CCl^-

carbon monochloride anion

ccl-

303

CCl⁺

carbon monochloride cation

ccl+

304

SiCl^-

silicon monochloride anion

sicl-

305

SiCl⁺

silicon monochloride cation

sicl+

306

nitrogen fluoride

307

NF^-

nitrogen monofluorine anion

nf-

308

NF⁺

nitrogen monofluoirde cation

nf+

309

NCl^-

nitrogen monochloride anion

ncl-

310

NCl⁺

nitrogen monochloride cation

ncl+

311

phosphorus monofluoride

312

PF^-

phosphorus monofluoride anion

pf-

313

PF⁺

phosphorus monofluoride cation

pf+

314

PCl

phosphorus chloride

pcl

315

PCl^-

phosphorus monochloride anion

pcl-

316

PCl⁺

phosphorus monochloride cation

pcl+

317

SbF

Antimony monofluoride

sbf

318

SbCl

Antimony monochloride

sbcl

319

FO^-

flourine oxide anion

fo-

320

FO⁺

fluorine monoxide cation

fo+

321

ClO^-

chlorine monoxide anion

clo-

322

SF^-

sulfur monofluoride anion

sf-

323

SCl^-

sulfur monochloride anion

scl-

324

Iodine monoxide

325

ClF^-

clorine monofluoride anion

clf-

326

BrF^-

bromine fluoride anion

brf-

327

BrF⁺

bromine fluoride cation

brf+

328

BrCl^-

bromine chloride anion

brcl-

329

BrCl⁺

bromine chloride cation

brcl+

330

Iodine monofluoride

331

ICl

Iodine monochloride

icl

332

IBr

Iodine monobromide

ibr

333

I₂

Iodine diatomic

334

I₂⁺

Iodine diatomic cation

i2+

335

DOCl

Hypochlorous acid-d

docl

336

HOI

Hypoiodous acid

hoi

337

FHF

Hydrogen difluoride

fhf

338

FHF^-

Hydrogen difluoride anion

fhf-

339

NH₂F

monofluoroamine

nh2f

340

H₂F₂

Hydrogen fluoride dimer

h2f2

341

CH₃I

methyl iodide

ch3i

342

SiH₃I

Silyl Iodide

sih3i

343

Ne₂

Neon diatomic

ne2

344

C₃⁺

carbon trimer cation

c3+

345

C₃H₃

Propargyl radical

propargyl

346

C₃H₃^-

Propargyl anion

c3h3-

347

C₃H₃⁺

cyclopropenyl cation

cpr+

348

C₃H₃⁺

Propargyl cation

c3h3+

349

C₃H₅⁺

Allyl cation

allyl+

350

Zn(CH₃)₂

dimethyl zinc

dmz

351

SiH₂(CH₃)₂

dimethylsilane

dms

352

KCN

Potassium cyanide

kcn

353

CuCN

Copper cyanide

cucn

354

N₃^-

azide anion

n3-

355

HCNN

diazomethyl radical

hcnn

356

CH₂N₂

diazirine

ch2n2

357

CH₂NN

diazomethane

ch2nn

358

CH₃CN⁺

Acetonitrile cation

ch3cn+

359

CH₃NC

methyl isocyanide

ch3nc

360

NHCHNH₂

aminomethanimine

cn2h4

361

C₂H₅N

Aziridine

c2h5n

362

CH₂CHNH₂

aminoethene

363

CH₂NCH₃

N-methylmethanimine

nmm

364

NH₂BHNH₂

diaminoborane

nh2bhnh2

365

CH₃NHCH₃

Dimethylamine

ch3nhch3

366

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

367

CNO^-

fulminate

cno-

368

NCO^-

cyanate

nco-

369

SCN

thiocyanato radical

scn

370

SCN^-

thiocyanide anion

scn-

371

BO₂

Boron dioxide

bo2

372

BO₂^-

Boron dioxide anion

bo2-

373

BO₂⁺

Boron dioxide cation

bo2+

374

N₂O⁺

Nitrous oxide cation

n2o+

375

CO₂^-

Carbon dioxide anion

co2-

376

OCS⁺

Carbonyl sulfide cation

cos+

377

SiO₂

silicon dioxide

sio2

378

CS₂⁺

Carbon disulfide cation

cs2+

379

SCTe

Carbon sulfide Telluride

scte

380

NO₂^-

Nitrogen dioxide anion

no2-

381

PO₂

Phosphorus dioxide

po2

382

PO₂^-

Phosphorus dioxide anion

po2-

383

PO₂⁺

Phosphorus dioxide cation

po2+

384

O₃^-

Ozone anion

o3-

385

O₃⁺

Ozone cation

o3+

386

SO₂^-

Sulfur dioxide anion

so2-

387

SO₂⁺

Sulfur dioxide cation

so2+

388

S₃^-

Sulfur trimer anion

s3-

389

TeO₂

Tellurium Dioxide

teo2

390

CS₂H⁺

Carbon disulfide, protonated

cs2h+

391

HNCO

Isocyanic acid

hnco

392

HOCN

cyanic acid

hocn

393

HCO₂^-

formate anion

hco2-

394

HNNO

nitrosoazane

hnno

395

HOCO⁺

Hydrocarboxyl cation

hoco+

396

HNO₂

Nitrous acid

hno2

397

HNO₂⁺

nitrous acid cation

hno2+

398

CH₂CO⁺

Ketene cation

ch2co+

399

HCCOH

ethynol

hccoh

400

CH₂O₂

Dioxirane

diox

401

CH₂CHO

Vinyloxy radical

ch2cho

402

CH₃CO

Acetyl radical

ch3co

403

CH₃CO^-

Acetyl anion

ch3co-

404

CH₃CO⁺

acetyl cation

ch3co+

405

CH₂OOH

CH2OOH radical

ch2ooh

406

CH₃OO

methylperoxy radical

ch3oo

407

CH₃OO^-

methylperoxy anion

ch3oo-

408

CH₃OO⁺

methylperoxy cation

ch3oo+

409

CH₂CHOH

ethenol

ch2choh

410

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

411

CH₃OOH

Methyl peroxide

ch3ooh

412

H₂OH₂CO

water formaldehyde dimer

h2oh2co

413

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

414

CH₃CH₂O

Ethoxy radical

ethoxy

415

CH₃OCH₂

methoxymethyl radical

ch3och2

416

CH₃OHH₂O

methanol water dimer

ch3ohh2o

417

H₂OCH₃OH

water methanol dimer

h2och3oh

418

ZnF₂

Zinc difluoride

znf2

419

FCN

Cyanogen fluoride

fcn

420

ClCN

chlorocyanogen

clcn

421

ICN

Cyanogen iodide

icn

422

MgCl₂

Magnesium dichloride

mgcl2

423

ZnCl₂

Zinc dichloride

zncl2

424

CaF₂

Calcium difluoride

caf2

425

BrNO

Nitrosyl bromide

brno

426

INO

Nitrosyl iodide

ino

427

CF₂^-

Difluoromethylene anion

cf2-

428

CF₂⁺

Difluoromethylene cation

cf2+

429

CCl₂

dichloromethylene

ccl2

430

CCl₂^-

dichloromethylene anion

ccl2-

431

CCl₂⁺

dichloromethylene cation

ccl2+

432

SiCl₂

Dichlorosilylene

sicl2

433

FOO

Dioxygen monofluoride radical

foo

434

ClOO

chloroperoxy radical

cloo

435

ClOO⁺

chloroperoxy cation

cloo+

436

OClO⁺

Chlorine dioxide cation

oclo+

437

ClS₂

Sulfur chloride

cls2

438

NF₂

Difluoroamino radical

nf2

439

NF₂⁺

Difluoroamino cation

nf2+

440

F₂O

Difluorine monoxide

f2o

441

SF₂⁺

sulfur difluoride cation

sf2+

442

Cl₂O

Dichlorine monoxide

cl2o

443

BrOCl

Bromine hypochlorite

brocl

444

BrOBr

Bromine oxide

brobr

445

I₃^-

triiodide

i3-

446

HCCF⁺

fluoroacetylene cation

hccf+

447

HFCO

formyl fluoride

hfco

448

COHCl

Formyl chloride

cohcl

449

COHBr

Formyl bromide

cohbr

450

BHF₂

Difluoroborane

bhf2

451

BHCl₂

Borane, dichloro-

bhcl2

452

HOClO

Chlorous acid

hoclo

453

CH₂FCl

fluorochloromethane

ch2fcl

454

CH₂FI

fluoroiodomethane

ch2fi

455

CH₂ClI

chloroiodomethane

ch2cli

456

CH₂BrI

bromoiodomethane

ch2bri

457

CH₂I₂

Diiodomethane

ch2i2

458

CH₂CHF⁺

fluoroethene cation

ch2chf+

459

C₂H₃Cl

Ethene, chloro-

ch2chcl

460

C₂H₃Br

vinyl bromide

c2h3br

461

C₂H₃I

Vinyl iodide

c2h3i

462

CH₃OCl

methyl hypochlorite

ch3ocl

463

C₂H₅F

fluoroethane

c2h5f

464

CH₃CH₂Cl

Ethyl chloride

c2h5cl

465

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

466

C₂H₅I

Ethyl iodide

c2h5i

467

XeF₂

Xenon difluoride

xef2

468

C₄⁺

Carbon tetramer cation

c4+

469

C₂H₃CCH

1-Buten-3-yne

c2h3cch

470

H₂CCCCH₂

Butatriene

h2cccch2

471

C₄H₆

Cyclobutene

c822355

472

C₄H₆

Methylenecyclopropane

c6142730

473

CH₂CCHCH₃

1,2-Butadiene

butad12

474

CH₃CCCH₃

2-Butyne

c503173

475

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

476

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

477

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

478

B(CH₃)₃

trimethylborane

bme3

479

Al(CH₃)₃

trimethyl aluminum

tma

480

C(CH₃)₃

Tert-butyl radical

tbutyl

481

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

482

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

483

CH₃CH(CH₃)CH₃

Isobutane

isobutane

484

SiH(CH₃)₃

trimethylsilane

trimsi

485

C₂N₂⁺

Cyanogen cation

c2n2+

486

P₄

Phosphorus tetramer

487

HCCCN

Cyanoacetylene

hcccn

488

C₃H₃N

acrylonitrile

ch2chcn

489

CH₅N₃

Guanidine

guanidine

490

C₃H₇N

Cyclopropylamine

cpram

491

C₃H₇N

Azetidine

azet

492

C₂H₈N₂

Ethylenediamine

ethdiam

493

CH₃NHNHCH₃

dimethyl hydrazine

dmh

494

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

495

N(CH₃)₃

Trimethylamine

trimeam

496

As(CH₃)₃

trimethyl arsine

tmas

497

Li₂O₂

dilithium dioxide

li2o2

498

K₂O₂

dipotassium dioxide

k2o2

499

B₂O₂

Diboron dioxide

b2o2

500

CO₃^--

carbonate

co3--

501

NO₃

Nitrogen trioxide

no3

502

SO₃^-

Sulfur trioxide anion

so3-

503

SO₃⁺

Sulfur trioxide cation

so3+

504

TeO₃

Tellurium trioxide

teo3

505

HCO₃^-

bicarbonate anion

hco3-

506

HSO₃

Hydroxysulfonyl radical

hso3

507

C₂H₂CO

cyclopropenone

c2h2co

508

HCCCHO

2-propynal

hcccho

509

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

510

H₂CO₃

Carbonic acid

h2co3

511

H₂CS₃

thiocarbonic acid

h2cs3

512

CH₃COO^-

acetate anion

ch3coo-

513

CH₃ONO

Methyl nitrite

ch3ono

514

H₃BO₃

Boric acid

h3bo3

515

C₃H₄O

2-Propyn-1-ol

c107197

516

C₃H₄O

allenol

c9000071

517

C₃H₄O

Cyclopropanone

cpone

518

C₃H₄O

Methylketene

c6004440

519

NH₂CONH₂⁺

Urea cation

urea+

520

NH₂CSNH₂

Thiourea

thiourea

521

C₂H₄O₂

1,3-dioxetane

c2h4o2

522

CH₃COOH

Acetic acid

ch3cooh

523

CH₃OCHO

methyl formate

ch3ocho

524

CHOCH₂OH

hydroxy acetaldehyde

haa

525

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

526

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

527

HCOOHH₂O

Formic acid water dimer

hcoohh2o

528

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

529

CH₃CONH₂

Acetamide

acetamide

530

C₂H₅OO

ethylperoxy radical

c2h5oo

531

C₃H₆O

Propylene oxide

prox

532

C₃H₆S

Thietane

thietane

533

C₃H₆S

Thiirane, methyl-

methiirane

534

C₂H₆O₂

1,2-Ethanediol

ethdiol

535

CH₃OOCH₃

dimethylperoxide

dmp

536

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

537

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

538

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

539

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

540

C₃H₇SH

1-Propanethiol

prsh

541

CH₃CHSHCH₃

2-Propanethiol

isoprsh

542

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

543

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

544

Na₂F₂

Sodium Fluoride Dimer

na2f2

545

Na₂Cl₂

Disodium dichloride

na2cl2

546

C₂F₂

difluoroacetylene

c2f2

547

C₂Cl₂

dichloroacetylene

c2cl2

548

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

549

ClNO₂

Nitryl chloride

clno2

550

BrONO

Bromine nitrite

brono

551

N₂F₂

(Z)-Difluorodiazene

n2f2_z

552

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

553

COFCl

Carbonic chloride fluoride

cofcl

554

CCl₂O

Phosgene

cl2co

555

COBr₂

Carbonic dibromide

cobr2

556

BF₃^-

Borane, trifluoro- anion

bf3-

557

AlF₂Cl

Aluminum chloride difluoride

alclf2

558

AlFCl₂

Aluminum dichloride fluoride

alcl2f

559

AlCl₃

Aluminum trichloride

alcl3

560

AlBr₃

Aluminum Bromide

albr3

561

ClO₃

Chlorine trioxide

clo3

562

ClO₃^-

chlorate anion

clo3-

563

BrO₃^-

Bromate anion

bro3-

564

CF₃

Trifluoromethyl radical

cf3

565

CCl₃

Trichloromethyl radical

ccl3

566

CCl₃^-

Trichloromethyl anion

ccl3-

567

CCl₃⁺

Trichloromethyl cation

ccl3+

568

SiCl₃

trichlorosilyl radical

sicl3

569

SiCl₃⁺

trichlorosilyl cation

sicl3+

570

FOOF

Perfluoroperoxide

foof

571

FSSF

Difluorodisulfane

fssf

572

S₂F₂

Thio-thionyl fluoride

s2f2

573

SOCl₂

thionyl chloride

socl2

574

SeOCl₂

selenium oxychloride

seocl2

575

NF₃^-

Nitrogen trifluoride anion

nf3-

576

NF₃⁺

Nitrogen trifluoride cation

nf3+

577

PF₃

Phosphorus trifluoride

pf3

578

AsF₃

Arsenic trifluoride

asf3

579

PCl₃

Phosphorus trichloride

pcl3

580

SbF₃

Antimony Trifluoride

sbf3

581

SbCl₃

Antimony Trichloride

sbcl3

582

AsBr₃

Arsenic tribromide

asbr3

583

NI₃

Nitrogen triiodide

ni3

584

PI₃

Phosphorus triiodide

pi3

585

ClSSCl

Disulfur dichloride

s2cl2

586

BrF₃

Bromine trifluoride

brf3

587

IF₃

iodone trifluoride

if3

588

CHF₂Cl

difluorochloromethane

chf2cl

589

CHFCl₂

fluorodichloromethane

chfcl2

590

SiHCl₃

Trichlorosilane

sihcl3

591

CHF₂I

difluoroiodomethane

chf2i

592

CHFClI

fluorochloroiodomethane

chfcli

593

CHCl₂I

dichloroiodomethane

chcl2i

594

CHClBr₂

Methane, dibromochloro-

chclbr2

595

CHBr₃

bromoform

chbr3

596

CHI₃

Iodoform

chi3

597

C₂H₂F₂

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

c2h2f2e

598

C₂H₂F₂

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

c2h2f2z

599

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

600

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

601

CHClCHCl

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

chclchcle

602

CHClCHCl

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

chclchclz

603

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

604

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

605

CH₃COF

Acetyl fluoride

ch3cof

606

CH₂ClCHO

chloroacetaldehyde

ch2clcho

607

CH₃COCl

Acetyl Chloride

ch3cocl

608

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

609

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

610

CH₂CFCH₃

2-fluoropropene

2fpro

611

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

612

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

613

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

614

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

615

CH₃CH₂CH₂Br

n-propyl bromide

prbr

616

CH₃CHBrCH₃

i-propyl bromide

iprbr

617

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

618

C₅H₅^-

cylopentadienyl anion

c5h5-

619

C₅H₆

1,3-Cyclopentadiene

c542927

620

C₅H₆

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

c78808

621

C₅H₆

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

c2004695

622

C₅H₆

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

c1574409

623

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

624

C₅H₆

Cyclopropylacetylene

c6746947

625

C₅H₇

1,3-pentadienyl radical

pdyl

626

C₅H₇

cyclopentenyl radical

cpyl

627

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

628

C₅H₈

1,2-Pentadiene

c591957

629

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

630

C₅H₈

1,3-Pentadiene, (E)-

c2004708

631

C₅H₈

1,4-Pentadiene

c591935

632

C₅H₈

1-pentyne

a1pentyne

633

C₅H₈

2,3-Pentadiene

c591968

634

C₅H₈

Cyclobutane, methylene-

c1120565

635

C₅H₈

Cyclopentene

c142290

636

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

637

C₅H₁₀

1-Butene, 2-methyl-

c563462

638

C₅H₁₀

2-Butene, 2-methyl-

c513359

639

C₅H₁₀

2-Pentene, (E)-

c646048

640

C₅H₁₀

2-Pentene, (Z)-

c627203

641

C₅H₁₀

Cyclopentane

c287923

642

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

643

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

644

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

645

C₅H₁₂

Butane, 2-methyl-

buta2

646

C₅H₁₂

Pentane

pentane

647

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

648

Si(CH₃)₄

tetramethylsilane

tms

649

N₂O₃

Dinitrogen trioxide

n2o3

650

C₃H₂N₂

Malononitrile

c3h2n2

651

C₂H₃N₃

1H-1,2,4-Triazole

c288880

652

C₃H₄N₂

1H-Pyrazole

1hpyraz

653

C₄H₅N

(E)-2-Butenenitrile

c627269

654

C₄H₅N

(Z)-2-Butenenitrile

c1190767

655

C₄H₅N

2H-pyrrole

pyrrole2

656

C₄H₅N

3H-pyrrole

pyrrole3

657

C₄H₅N

Cyclopropanecarbonitrile

c5500210

658

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

659

C₃H₆N₂

3-Aminopropionitrile

c151188

660

C₅H₈

Bicyclo[2.1.0]pentane

c185944

661

C₅H₈

Spiropentane

c157404

662

C₄H₉N

Cyclobutylamine

cbam

663

C₄H₉N

Pyrrolidine

pyrrolidine

664

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

665

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

666

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

667

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

668

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

669

C₃O₂⁺

Carbon suboxide cation

c3o2+

670

CaCO₃

Calcium Carbonate

caco3

671

PO₄^---

phosphate

po4---

672

SO₄^--

sulfate

so4--

673

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

674

CHOCOOH

oxo acetic acid

oaa

675

H₂SO₄

Sulfuric acid

h2so4

676

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

677

CH₃NO₃

Methyl nitrate

ch3no3

678

H₃PO₄

Phosphoric Acid

h3po4

679

C₄H₄O⁺

Furan cation

furan+

680

C₄H₄S

Thiophene

furans

681

C₃H₄O₂

β–Propiolactone

beta

682

C₃H₄O₂

2-Propenoic acid

propenoic2

683

C₃H₄O₂

propanedial

684

C₃H₄O₂

propenalol

685

C₂H₄O₃

trioxolane124

triox

686

HOCH₂COOH

Hydroxyacetic acid

hac

687

CH₂CHCONH₂

Acrylamide

c79061

688

CH₅N₃S

Hydrazinecarbothioamide

c79196

689

H₂NCH₂COOH

Glycine

glycine

690

C₄H₆O

cis-2-butenal

butenal2c

691

C₄H₆O

Cyclobutanone

cbutone

692

C₄H₆O

Furan, 2,3-dihydro-

furan23h

693

C₄H₆O

Furan, 2,5-dihydro-

furan25h

694

CHOCHCHCH₃

2-Butenal

butenal2

695

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

696

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

697

C₂H₆N₂O

Urea, methyl-

c598505

698

C₃H₆O₂

1,3-Dioxolane

dioxolane

699

CH₃COOCH₃

methyl acetate

aame

700

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

701

C₃H₇NO

dimethylformamide

dmf

702

C₃H₇NO

Propanamide

propanam

703

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

704

C₄H₈O

Cyclobutanol

c2919235

705

C₄H₈O

Furan, tetrahydro-

thf

706

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

707

CH₃COCH₂CH₃

2-Butanone

buta2one

708

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

709

CHOCH₂CH₂CH₃

Butanal

butanal

710

C₃H₈O₂

1,3-Propanediol

c504632

711

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

712

C₃H₈O₂

Methane, dimethoxy-

c109875

713

C₃H₈O₂

Propylene glycol

c57556

714

C₃H₈S₂

1,3-Propanedithiol

c109808

715

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

716

C₄H₁₀O

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

butanol2

717

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

718

C₄H₁₀O

Propane, 2-methoxy-

c598538

719

C₄H₁₀O⁺

1-Butanol cation

butanol1+

720

C₂H₅SC₂H₅

Diethyl sulfide

etset

721

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

722

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

723

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

724

FNO₃

Fluorine nitrate

fno3

725

ClONO₂

Chlorine nitrate

clono2

726

TiCl₄

Titanium tetrachloride

ticl4

727

ClO₄^-

perchlorate anion

clo4-

728

BF₄^-

tetrafluoroboron anion

bf4-

729

ClFO₃

Perchloryl fluoride

clfo3

730

SO₂F₂

Sulfuryl fluoride

so2f2

731

SO₂Cl₂

Sulfuryl chloride

so2cl2

732

F₃NO

Nitrogen trifluoride oxide

f3no

733

F₃PO

Phosphoryl fluoride

pf3o

734

Cl₃PO

Phosphoryl chloride

pcl3o

735

CF₄

Carbon tetrafluoride

cf4

736

SiF₄

Silicon tetrafluoride

sif4

737

CFCl₃

Trichloromonofluoromethane

cfcl3

738

CCl₄⁺

Carbon tetrachloride cation

ccl4+

739

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

740

SiCl₄

Silane, tetrachloro-

sicl4

741

CF₃I

trifluoroiodomethane

cf3i

742

CBrCl₃

Methane, bromotrichloro-

cbrcl3

743

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

744

GeCl₄

Germanium Tetrachloride

gecl4

745

CCl₃I

trichloroiodomethane

ccl3i

746

CFClBrI

fluorochlorobromoiodomethane

cfclbri

747

CF₂I₂

difluorodiiodomethane

cf2i2

748

CCl₂I₂

dichlorodiiodomethane

ccl2i2

749

CBr₃I

tribromoiododmethane

cbr3i

750

CI₄

tetraiodomethane

ci4

751

SiI₄

silicon tetraiodide

sii4

752

C₂HF₃

Trifluoroethylene

c2hf3

753

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

754

CHClCCl₂

Trichloroethylene

chclccl2

755

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

756

HSO₃F

Fluorosulfonic acid

hso3f

757

CHClCCHCl

1,3-dichloroallene

chclcchcl

758

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

759

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

760

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

761

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

762

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

763

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

764

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

765

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

766

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

767

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

768

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

769

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

770

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

771

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

772

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

773

CH₃CClCHCH₃

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

bute2cl2e

774

CH₃CClCHCH₃

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

bute2cl2z

775

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

776

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

777

C₄H₉F

1-fluorobutane

butaf1

778

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

779

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

780

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

781

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

782

XeF₄

Xenon tetrafluoride

xef4

783

C₆H₄

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

c6h4e

784

C₆H₄

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

c6h4z

785

C₆H₄

Benzyne

benzyne

786

C₆H₅

phenyl

787

C₆H₆

2,4-Hexadiyne

hexadiyne

788

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

789

C₆H₆⁺

Benzene cation

c6h6+

790

C₆H₈

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

c821078

791

C₆H₈

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

hexatri135

792

C₆H₈

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

hetr234c

793

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

794

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

795

C₆H₈

3-Methylenecyclopentene

c930267

796

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

797

C₆H₈

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

c30830207

798

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

799

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

800

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

801

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

802

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

803

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

804

C₆H₁₀

1-Hexyne

hexyne1

805

C₆H₁₀

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

hexdi24ee

806

C₆H₁₀

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

hexdi24ez

807

C₆H₁₀

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

hexdi24zz

808

C₆H₁₀

2-Hexyne

c764352

809

C₆H₁₀

cyclohexene

810

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

811

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

812

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

813

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

814

C₆H₁₂

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

dmcb12t

815

C₆H₁₂

(E)-2-Hexene

e2hexene

816

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

817

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

818

C₆H₁₂

(Z)-hex-2-ene

z2hexene

819

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

820

C₆H₁₂

3-methylenepentane

c760214

821

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

822

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

823

C₆H₁₂

Cyclohexane

cyclohexane

824

C₆H₁₂

Cyclopentane, methyl-

c96377

825

C₆H₁₂

Ethylcyclobutane

c4806615

826

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

827

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

828

C₆H₁₄

Hexane

hexane

829

C₆H₁₄

Pentane, 2-methyl-

penta2

830

C₆H₁₄

Pentane, 3-methyl-

penta3

831

C₄N₂

2-Butynedinitrile

c4n2

832

C₂H₂N₄

sym-tetrazine

ttz

833

C₃H₃N₃

1,3,5-Triazine

triazine135

834

CH₃N₅

5-Aminotetrazole

c4418615

835

C₄H₄N₂

1,3-Diazine

diazine13

836

C₄H₄N₂

Pyrazine

pyrazine

837

C₄H₄N₂

Pyridazine

pyridazine

838

C₄H₄N₂

Succinonitrile

c110612

839

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

840

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

841

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

842

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

843

C₅H₅N

E-2,4-pentadienenitrile

bdcn

844

C₅H₅N

Pyridine

pyridine

845

B₃N₃H₆

borazine

846

C₆H₆

Fulvene

fulvene

847

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

848

C₅H₇N

(E)-2-Pentenenitrile

c26294984

849

C₅H₇N

(E)-3-Pentenenitrile

c16529661

850

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

851

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

852

C₅H₇N

Cyclobutanecarbonitrile

c4426113

853

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

854

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

855

C₅H₉N

Pentanenitrile

c110598

856

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

857

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

858

C₅H₁₁N

Cyclopentanamine

cypentam

859

C₅H₁₁N

Piperidine

piper

860

C₄H₁₂N₂

1,2-Butanediamine

c4426486

861

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

862

Li₂CO₃

Lithium Carbonate

li2co3

863

C₂O₄^--

oxalate anion

c2o4

864

N₂O₄

Dinitrogen tetroxide

n2o4

865

C₂H₃NO₃

Oxamic acid

oxamic

866

C₄H₄O₂

2(5H)-Furanone

furanone

867

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

868

C₂H₄N₂O₂

Oxalamide

oxalamide

869

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

870

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

871

C₄H₅NO

3-Methylisoxazole

isox3m

872

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

873

C₄H₅NS

4-Methylthiazole

c693958

874

C₅H₆S

Thiophene, 2-methyl-

c554143

875

C₅H₆S

Thiophene, 3-methyl-

c616444

876

C₄H₆O₂

2,3-Butanedione

c431038

877

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

878

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

879

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

880

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

881

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

882

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

883

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

884

C₄H₆OS

Vinyl sulfoxide

c1115157

885

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

886

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

887

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

888

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

889

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

890

C₄H₇NO

2-Pyrrolidinone

c616455

891

C₄H₇NO

Methacrylamide

c79390

892

C₄H₇NO

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

c1120645

893

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

894

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

895

CH₃CH(NH₂)COOH

Alanine

alanine

896

CH₃NHCH₂COOH

Sarcosine

sarcosine

897

NH₂CH₂CH₂COOH

β–alanine

betaalanine

898

NH₂COOC₂H₅

Urethane

urethane

899

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

900

C₅H₈O

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

c1487156

901

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

902

NH₂CONHC₂H₅

Urea, ethyl-

c625525

903

C₄H₈O₂

1,3-Dioxane

dioxan13

904

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

905

C₄H₈O₂

1,4-Dioxane

dioxan14

906

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

907

C₄H₈OS

s-Ethyl thioacetate

c625605

908

C₃H₈O₃

1,2,3-Propanetriol

glycerin

909

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

910

C₄H₉NO

Butanamide

c541355

911

C₄H₉NO

Propanamide, 2-methyl-

c563837

912

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

913

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

914

C₅H₁₀O

2-Pentanone

mpk

915

C₅H₁₀O

Cyclopentanol

c96413

916

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

917

C₅H₁₀O

Pentanal

pal

918

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

919

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

920

C₅H₁₀S

Cyclopentanethiol

c1679078

921

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

922

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

923

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

924

C₄H₁₀O₂

1,3-Butanediol

budiol13

925

C₄H₁₀O₂

1,4-Butanediol

budiol14

926

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

927

C₄H₁₀OS

Diethyl sulfoxide

c70291

928

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

929

C₄H₁₁NO

Diethylhydroxylamine

c3710847

930

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

931

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

932

C₅H₁₂O

1-Pentanol

pentanol1

933

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

934

C₅H₁₂O

2-Pentanol

peol2

935

C₅H₁₂O

3-Pentanol

pentan3ol

936

C₅H₁₂O

Butane, 1-methoxy-

meobu

937

C₅H₁₂O

Propane, 1-ethoxy-

proet

938

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

939

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

940

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

941

C₅H₁₂S

1-Pentanethiol

c110667

942

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

943

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

944

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

945

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

946

C₅H₁₂S

Ethyl propyl sulfide

c4110503

947

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

948

C₅H₁₂S

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

c6163640

949

CF₃CN

Acetonitrile, trifluoro-

cf3cn

950

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

951

B₂F₄

Diboron tetrafluoride

b2f4

952

C₂F₄

Tetrafluoroethylene

c2f4

953

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

954

C₂FCl₃

fluorotrichloroethene

c2fcl3

955

C₂Cl₄

Tetrachloroethylene

c2cl4

956

AsF₅

Arsenic pentafluoride

asf5

957

PCl₅

Phosphorus pentachloride

pcl5

958

SbCl₅

Antimony pentachloride

sbcl5

959

BrF₅

bromine pentafluoride

brf5

960

ClF₅

chlorinepentafluoride

clf5

961

IF₅

pentafluoroiodine

if5

962

CF₃CHO

trifluoroacetaldehyde

cf3cho

963

CCl₃CHO

trichloroacetaldehyde

ccl3cho

964

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

965

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

966

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

967

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

968

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

969

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

970

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

971

C₄H₈Cl₂

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

c2211678

972

C₄H₈Cl₂

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

c4028562

973

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

974

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

975

C₆H₅CH₂

benzyl radical

benzyl

976

C₆H₅CH₃

toluene

977

C₇H₈

cycloheptatriene

cht

978

C₇H₈

Norbornadiene

norbor

979

C₇H₈

Quadricyclane

qucy

980

C₇H₁₂

Norbornane

nor

981

C₇H₁₆

2-methylhexane

2mhex

982

C₇H₁₆

3-methylhexane

hex3m

983

C₇H₁₆

heptane

984

C₆H₇N

2-Methylpyridine

985

C₆H₅NH₂

aniline

986

C₆H₁₃N

2-Methylpiperidine

pip2m

987

C₆H₁₃N

cyclohexanamine

cham

988

N₂O₅

Dinitrogen pentoxide

n2o5

989

C₄H₂O₃

Maleic Anhydride

malan

990

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

991

C₆H₅O

phenoxy radical

phenoxy

992

C₅H₅NO

2(1H)-Pyridinone

c72762006

993

C₅H₅NO

2(3H)-Pyridinone

c9000048

994

C₅H₅NO

2(5H)-Pyridinone

c9000037

995

C₅H₅NO

2-Pyridinol

c109104

996

C₅H₅NO

3(2H)-Pyridinone

c9000004

997

C₅H₅NO

3(4H)-Pyridinone

c9000026

998

C₅H₅NO

3(6H)-Pyridinone

c9000015

999

C₅H₅NO

3-Pyridinol

c109002

1000

C₅H₅NO

4(1H)-Pryidinone

c9000060

1001

C₅H₅NO

4(3H)-Pryidinone

c9000059

1002

C₅H₅NO

4-Pyridinol

c626642

1003

C₆H₅OH

phenol

1004

C₆H₆O

2,4-Cyclohexadienone

c24599573

1005

C₆H₅SH

Benzenethiol

phsh

1006

C₄H₈O₂S

Sulfolane

sulfolane

1007

CH(C₂H₃)₃

trivinyl methane

tvm

1008

C₆H₁₀O

cyclohexanone

chexo

1009

C₆H₁₂O

hexanal

c6h12o

1010

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1011

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1012

CF₃CHCl₂

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

cf3chcl2

1013

CHCl₂CClF₂

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

chcl2cclf2

1014

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1015

C₆H₅F

Fluorobenzene

bzf

1016

C₆H₅Cl

chlorobenzene

bzcl

1017

C₆H₅Br

bromobenzene

bzbr

1018

C₆H₅CCH

phenylacetylene

phac

1019

C₆H₅CHCH₂

Styrene

styrene

1020

C₈H₈

cyclooctatetraene

cot

1021

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1022

CH₃C₆H₄CH₃

meta-xylene

mxylene

1023

CH₃C₆H₄CH₃

paraxylene

pxylene

1024

C₈H₁₈

Octane

c8h18

1025

C₆H₅CN

phenyl cyanide

phcn

1026

C₆H₁₂N₂

Triethylenediamine

ted

1027

C₄O₄^--

squarate dianion

c4o4--

1028

S₈

Octasulfur

1029

C₆H₄O₂

parabenzoquinone

pbq

1030

C₄H₄N₂O₂

Uracil

uracil

1031

C₆H₅OCH₃

Anisole

anisole

1032

C₆H₁₂O₂

Methyl pivalate

c598981

1033

C₆H₁₂O₂

Hexanoic acid

hexa

1034

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1035

CF₂ClCF₂Cl

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

cf2clcf2cl

1036

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1037

CF₂ClCFCl₂

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

cf2clcfcl2

1038

CF₃CCl₃

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

cf3ccl3

1039

C₂F₆

hexafluoroethane

c2f6

1040

IF₇

Iodine heptafluoride

if7

1041

C₆H₄F₂

metadifluorobenzene

mdfb

1042

C₆H₄F₂

orthodifluorobenzene

odfb

1043

C₅H₄N₄

purine

1044

C₈H₇N

Indole

indole

1045

C₆H₅NO₂

Nitrobenzene

c6h5no2

1046

C₆H₅COOH

benzoic acid

benzo

1047

C₁₀H₁₆

adamantane

1048

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1049

C₃F₈

perfluoropropane

c3f8

1050

Fe(CO)₅

Iron pentacarbonyl

ipc

1051

Fe(C₅H₅)₂

ferrocene

fecp2

1052

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1053

C₁₂H₈

Acenaphthylene

acenaph

1054

C₁₂H₁₀

biphenyl

1055

C₆F₆

hexafluorobenzene

c6f6

1056

C₁₄H₁₀

Anthracene

anth

1057

C₁₄H₁₀

Phenanthrene

phenanthrene

1058

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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