CCCBDB List of Species with completed calculations

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List of which calculations are completed at QCISD(T) /TZVP

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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	Na	Sodium atom	²S	K_h
14	K	Potassium atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	NaH	sodium hydride	¹Σ	C_∞v
18	NaH⁺	sodium hydride cation	²Σ	C_∞v
19	KH	Potassium hydride	¹Σ	C_∞v
20	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
21	CuH	Copper monohydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg⁺	Magnesium atom cation	²S	K_h
26	BeH	beryllium monohydride	²Σ	C_∞v
27	MgH	magnesium monohydride	²Σ	C_∞v
28	CaH	Calcium monohydride	²Σ	C_∞v
29	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
35	BeH₂⁺	Beryllium dihydride cation
36	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
37	B	Boron atom	²P	K_h
38	B	Boron atom	⁴P	K_h
39	B⁺	Boron atom cation	¹S	K_h
40	Al	Aluminum atom	²P	K_h
41	Al^-	Aluminum atom anion	³P	K_h
42	Al⁺	Aluminum atom cation	¹S	K_h
43	Sc	Scandium atom	²D	K_h
44	Sc⁺	Scandium cation	³D	K_h
45	Ga	Gallium atom	²P
46	Ga^-	Gallium atom anion	³P	O_h
47	Ga⁺	Gallium atom cation	¹S
48	BH	Boron monohydride	¹Σ	C_∞v
49	BH	Boron monohydride	³Π	C_∞v
50	BH^-	boron monohydride anion	⁴Σ	C_∞v
51	ScH	Scandium monohydride	¹Σ	C_∞v
52	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
53	GaH	Gallium monohydride	¹Σ	C_∞v
54	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
55	BH₂^-	boron dihydride anion	³B₁	C_2v
56	BH₂^-	boron dihydride anion	¹A₁	C_2v
57	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
58	BH₃	boron trihydride	¹A₁^'	D_3h
59	BH₃⁺	boron trihydride cation	²B₂	C_2v
60	BH₃⁺	boron trihydride cation		C_2v
61	AlH₃	aluminum trihydride	¹A₁^'	D_3h
62	AlH₃^-	aluminum trihydride anion		C_3v
63	ScH₃	Scandium trihydride	¹A₁^'	D_3h
64	ScH₃	Scandium trihydride	¹A₁	C_3v
65	GaH₃	Gallium trihydride	¹A₁^'	D_3h
66	BH₄	borohydride	²B₂	C_2v
67	BH₄^-	borohydride anion	¹A₁	T_d
68	C	Carbon atom	³P₀	K_h
69	C	Carbon atom	³P₁	K_h
70	C^-	Carbon atom anion	²D	K_h
71	C⁺	Carbon atom cation	²P	K_h
72	Si	Silicon atom	³P	K_h
73	Si	Silicon atom	¹S	K_h
74	Si^-	Silicon atom anion	⁴S	K_h
75	Si⁺	Silicon atom cation	²P	K_h
76	Ge	Germanium atom	³P	K_h
77	Ge^-	Germanium anion	⁴S	K_h
78	Ge⁺	Germanium cation	²P	K_h
79	CH	Methylidyne	²Π_1/2	C_∞v
80	SiH	Silylidyne	²Π	C_∞v
81	SiH^-	silicon monohydride anion	³Σ	C_∞v
82	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
83	GeH	germylidene	²Π	C_∞v
84	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
85	CH₂	Methylene	³B₁	C_2v
86	CH₂	Methylene	³Σ_G	D_∞h
87	CH₂	Methylene	¹A₁	C_2v
88	CH₂^-	methylene anion	²B₁	C_2v
89	CH₂⁺	methylene cation	²A₁	C_2v
90	CH₂⁺	methylene cation	²Π	D_∞h
91	SiH₂	silicon dihydride	³B₁	C_2v
92	GeH₂	germylene	¹A₁	C_2v
93	GeH₂^-	germylene anion	²B₁	C_2v
94	CH₃	Methyl radical	²A₁	D_3h
95	CH₃^-	methyl anion	¹A₁	C_3v
96	CH₃⁺	methyl cation	¹A₁^'	D_3h
97	SiH₃	Silyl radical	²A₁	C_3v
98	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
99	GeH₃	Germyl radical	²A₁	C_3v
100	GeH₃⁺	germyl cation	¹A₁^'	D_3h
101	CD₄	methane-d4	¹A₁	T_d
102	CH₂D₂	methane-d2	¹A₁	C_2v
103	CH₃D	methane-d	¹A₁	C_3v
104	CH₄	Methane	¹A₁	T_d
105	CH₄^-	Methane anion	²A₁	T_d
106	CH₄^-	Methane anion	²A₁	C_3v
107	CHD₃	methane-d3	¹A₁	C_3v
108	SiH₂D₂	silane-d2
109	SiH₄	Silane	¹A₁	T_d
110	GeH₄	Germane	¹A₁	T_d
111	SiH₅⁺	Silane, protonated
112	N	Nitrogen atom	⁴S	K_h
113	N	Nitrogen atom	²D	K_h
114	N⁺	Nitrogen atom cation	³P	K_h
115	P	Phosphorus atom	⁴S	K_h
116	V	Vanadium atom	⁴F	K_h
117	V⁺	Vanadium atom cation	⁵D	K_h
118	As	Arsenic atomic	⁴S	K_h
119	As^-	Arsenic anion	³P	K_h
120	As⁺	Arsenic cation	³P	K_h
121	PH	phosphorus monohydride	³Σ^-	C_∞v
122	AsH	Arsenic monohydride	³Σ	C_∞v
123	AsH	Arsenic monohydride	¹Σ	C_∞v
124	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
125	NH₂	Amino radical	²B₁	C_2v
126	NH₂⁺	Amino cation	³B₁	C_2v
127	NH₂⁺	Amino cation	¹A₁	C_2v
128	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
129	NH₃	Ammonia	¹A₁	C_3v
130	NH₃^-	Ammonia anion	²A₁	C_3v
131	NH₃⁺	ammonia cation	²A₂^"	D_3h
132	PH₃	Phosphine	¹A₁	C_3v
133	PH₃⁺	Phosphine cation	²A₁	C_3v
134	AsH₃	Arsine	¹A₁	C_3v
135	AsH₃⁺	Arsine cation	²A₁	C_3v
136	AsH₄⁺	Arsonium
137	NH₄	Ammonium radical
138	NH₄⁺	ammonium cation	¹A₁	T_d
139	PH₄	Phosphoranyl radical
140	PH₄⁺	phosphonium cation
141	O	Oxygen atom	³S	K_h
142	O⁺	Oxygen atom cation	⁴S	K_h
143	S	Sulfur atom	³P	K_h
144	S	Sulfur atom
145	S^-	Sulfur atom anion	²P	K_h
146	S⁺	Sulfur atom cation	⁴S	K_h
147	Se	Selenium atom	³P	K_h
148	Se^-	Selenium atom anion	²P	K_h
149	Se⁺	Selenium atom cation	⁴S	K_h
150	OH	Hydroxyl radical	²Π	C_∞v
151	OH^-	hydroxide anion	¹Σ	C_∞v
152	OH⁺	hydoxyl cation	³Σ	C_∞v
153	HS	Mercapto radical	²Π	C_∞v
154	HS^-	mercapto anion	¹Σ	C_∞v
155	HS⁺	sulfur monohydride cation	³Σ	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	LiK	Lithium Potassium	¹Σ	C_∞v
209	Na₂	Sodium diatomic	¹Σ_g	D_∞h
210	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
211	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
212	NaK	Sodium Potassium	¹Σ	C_∞v
213	NaK⁺	Sodium Potassium diatomic cation		1
214	K₂	Potassium diatomic	¹Σ_g	D_∞h
215	LiBe	Lithium Beryllium	²Σ	C_∞v
216	LiMg	Lithium magnesium	²Σ	C_∞v
217	NaBe	Sodium Beryllium	²Σ	C_∞v
218	NaMg	Sodium Magnesium	²Σ	C_∞v
219	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
220	Be₂	Beryllium diatomic	³Π_g	D_∞h
221	BeMg	Beryllium Magnesium	¹Σ	C_∞v
222	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
223	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
224	LiB	Lithium boride	³Π	C_∞v
225	LiAl	Lithium Aluminum
226	NaAl	Sodium aluminum	¹Σ	C_∞v
227	BeB	Beryllium monoboride	²Π	C_∞v
228	B₂	Boron diatomic	³Σ_g	D_∞h
229	B₂	Boron diatomic	¹Σ_g	D_∞h
230	B₂	Boron diatomic	⁵Σ_u	D_∞h
231	B₂⁺	Boron diatomic cation	²Π	D_∞h
232	BAl	Boron Aluminum	³Σ	C_∞v
233	BGa	Boron Gallium	³Σ	C_∞v
234	AlGa	Aluminum Gallium	³Σ	C_∞v
235	AlGa	Aluminum Gallium	¹Σ	C_∞v
236	Ga₂	Gallium diatomic	³P_iu
237	HBBH	Diborane(2)	³Σ_G	D_∞h
238	LiBH₄	Lithium borohydride	¹A₁	C_3v
239	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
240	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
241	B₂H₆	Diborane	¹A_g	D_2h
242	B₂H₆⁺	Diborane cation
243	Al₂H₆	dialane	¹A_G	D_2h
244	Ga₂H₆	digallane	¹A_G	D_2h
245	LiC	Lithium Carbide	⁴Σ	C_∞v
246	BeC	Beryllium Carbide	³Σ^-	C_∞v
247	BeC	Beryllium Carbide
248	CaC	Calcium monocarbide
249	BC	boron monocarbide	⁴Σ^-	C_∞v
250	AlC	Aluminum carbide	⁴Σ	C_∞v
251	BSi	Boron silicide	⁴Σ	C_∞v
252	BSi	Boron silicide	²Σ	C_∞v
253	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
254	C₂	Carbon diatomic	³Σ_g^-
255	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
256	SiC	silicon monocarbide	³Σ	C_∞v
257	SiC	silicon monocarbide	¹Σ	C_∞v
258	GeC	Germanium monocarbide	¹Σ	C_∞v
259	GeC	Germanium monocarbide
260	SiGe	Silicon Germanium
261	Ge₂	Germanium diatomic	³Σ_g	D_∞h
262	C₂H	Ethynyl radical	²Σ	C_∞v
263	C₂H^-	Ethynyl anion	¹Σ	C_∞v
264	C₂H₂	Acetylene	¹Σ_g	D_∞h
265	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
266	C₂H₂⁺	acetylene cation
267	CCH₂	vinylidene	³B₂	C_2v
268	H₂CC^-	vinylidene anion
269	HCCH^-	acetylene anion
270	HCCH^-	acetylene anion
271	Si₂H₂	disilyne
272	Si₂H₂	disilyne
273	Si₂H₂	disilyne
274	Si₂H₂	disilyne
275	CH₃Li	methyl lithium	¹A₁	C_3v
276	CH₂BH	methyleneborane	¹A₁	C_2v
277	C₂H₃	vinyl	²A^'	C_s
278	C₂H₃^-	vinyl anion	¹A^'	C_s
279	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
280	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
281	C₂H₄	Ethylene	¹A_g	D_2h
282	C₂H₄^-	Ethylene anion	²A_g	C_2h
283	C₂H₄⁺	Ethylene cation	²B₃	D₂
284	Si₂H₄	Disilene
285	Si₂H₄	Disilene
286	Si₂H₄	Disilene
287	CH₃BH₂	methylborane	¹A^'	C_s
288	C₂H₅	Ethyl radical	²A^'	C_s
289	C₂H₅^-	Ethyl anion	¹A^'	C_s
290	C₂H₆	Ethane	¹A_1g	D_3d
291	C₂H₆	Ethane	¹A₁^'	D_3h
292	C₂H₆⁺	ethane cation	²B_g	C_2h
293	Si₂H₆	disilane	¹E_u	D_3d
294	C₂H₇⁺	Ethane, protonated	¹A	C₂
295	LiN	Lithium Nitride	³Σ	C_∞v
296	LiP	Lithium monophosphide
297	LiP	Lithium monophosphide
298	BeN	Beryllium mononitride	⁴Σ	C_∞v
299	BeN	Beryllium mononitride	²Π	C_∞v
300	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
301	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
302	MgN	Magnesium Nitride
303	MgN	Magnesium Nitride
304	BP	Boron monophosphide	³Π	C_∞v
305	BP	Boron monophosphide	¹Σ	C_∞v
306	AlP	Aluminum monophosphide	³Σ	C_∞v
307	AlP	Aluminum monophosphide	³Π	C_∞v
308	AlP	Aluminum monophosphide	¹Σ	C_∞v
309	GaN	Gallium mononitride	³Π	C_∞v
310	GaN	Gallium mononitride	¹Σ	C_∞v
311	GaP	Gallium monophosphide	³Σ	C_∞v
312	GaP	Gallium monophosphide	¹Σ	C_∞v
313	GaAs	Gallium arsenide	³Π
314	GaAs	Gallium arsenide	¹Σ
315	BN	boron nitride	³Π	C_∞v
316	BN	boron nitride	¹Σ	C_∞v
317	CN	Cyano radical	²Σ	C_∞v
318	CN^-	cyanide anion	¹Σ	C_∞v
319	SiP	Silicon monophosphide	²Π	C_∞v
320	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
321	N₂	Nitrogen diatomic
322	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
323	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
324	PN	Phosphorus mononitride	¹Σ	C_∞v
325	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
326	AsN	Arsenic mononitride	¹Σ	C_∞v
327	AsP	Arsenic monophosphide	¹Σ	C_∞v
328	HCN	Hydrogen cyanide	¹Σ	C_∞v
329	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
330	HNC⁺	hydrogen isocyanide cation
331	HCP⁺	Phosphaethyne cation
332	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
333	LiNH₂	lithium amide
334	HBNH	Boranimine	¹Σ	C_∞v
335	CNH₂	Aminomethylidyne radical	²B₂	C_2v
336	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
337	HCNH	methyleneazane	²A^'	CS cis
338	HCNH	methyleneazane	²A^'	CS trans
339	H₂NN	Isodiazene
340	N₂H₂	(E)-diazene	¹A_g	C_2h
341	N₂H₂	(Z)-Diazene	¹A₁	C_2v
342	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
343	CH₂NH	Methanimine	¹A^'	C_s
344	CH₂NH⁺	Methanimine cation
345	CHNH₂	aminomethylene
346	CHNH₂⁺	Aminocarbene cation
347	CH₂PH	Phosphaethene	¹A^'	C_s
348	BH₂NH₂	Boranamine
349	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
350	N₂H₄	Hydrazine	¹A	C₂
351	N₂H₄⁺	hydrazine cation	²A_G	C_2h
352	CH₃NH₂	methyl amine	¹A^'	C_s
353	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
354	SiH₃NH₂	Silane, amino
355	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
356	BH₃PH₃	borane phosphine
357	BH₃NH₃	borane ammonia	¹A₁	C_3v
358	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
359	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
360	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
361	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
362	N₂H₇⁺	ammonia ammonium dimer
363	LiO	lithium oxide	²Σ	C_∞v
364	LiS	Lithium monosulfide	²Π	C_∞v
365	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
366	NaO	sodium monoxide	²Σ	C_∞v
367	KO	Potassium monoxide	²Σ	C_∞v
368	KO⁺	Potassium monoxide cation	³Σ	C_∞v
369	NaS	Sodium sulfide	²Π	C_∞v
370	LiSe	Lithium monoselenide
371	BeO	beryllium oxide	¹Σ	C_∞v
372	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
373	CaO	Calcium monoxide	¹Σ	C_∞v
374	CaS	Calcium sulfide	¹Σ	C_∞v
375	BO	boron monoxide	²Σ	C_∞v
376	ScO	Scandium monoxide	²Σ	C_∞v
377	GaO	Gallium monoxide	²Σ	C_∞v
378	GaS	Gallium monosulfide
379	CO	Carbon monoxide	¹Σ	C_∞v
380	CO	Carbon monoxide	³Π	C_∞v
381	CO^-	carbon monoxide anion	²Π	C_∞v
382	CO⁺	carbon monoxide cation	²Σ	C_∞v
383	SiO	Silicon monoxide	¹Σ	C_∞v
384	SiS	silicon monosulfide	¹Σ	C_∞v
385	TiO	Titanium monoxide	³Δ	C_∞v
386	CSe	Carbon monoselenide	¹Σ	C_∞v
387	GeO	Germanium monoxide	¹Σ	C_∞v
388	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
389	GeS	Germanium monosulfide	¹Σ	C_∞v
390	SiSe	Silicon Monoselenide
391	SiSe⁺	Silicon Monoselenide cation
392	GeSe	Germanium monoselenide
393	NO	Nitric oxide	²Π	C_∞v
394	NO^-	nitric oxide anion	³Σ	C_∞v
395	NO⁺	nitric oxide cation	¹Σ	C_∞v
396	NS	Mononitrogen monosulfide	²Π	C_∞v
397	NS^-	nitrogen sulfide anion	³Σ	C_∞v
398	PO	Phosphorus monoxide	²Π	C_∞v
399	PS	phosphorus sulfide	²Σ	C_∞v
400	VO	Vanadium monoxide	⁴Σ^-
401	NSe	Nitrogen monoselenide	²Π	C_∞v
402	AsS	Arsenic monosulfide	²Π	C_∞v
403	PSe	Phosphorus monoselenide	²Π	C_∞v
404	AsSe	Arsenic monoselenide	²Π	C_∞v
405	O₂	Oxygen diatomic	³Σ_g	D_∞h
406	O₂	Oxygen diatomic	¹Δ_g	D_∞h
407	O₂^-	oxygen diatomic anion	²Π	D_∞h
408	O₂^--	dioxygen dianion
409	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
410	SO	Sulfur monoxide	³Σ	C_∞v
411	SO	Sulfur monoxide	¹Σ	C_∞v
412	SO⁺	sulfur monoxide cation	²Π	C_∞v
413	S₂	Sulfur diatomic	³Σ_g	D_∞h
414	SeO	Selenium monoxide	³Σ	C_∞v
415	Se₂	Selenium diatomic	³Σ_g	D_∞h
416	LiOH	lithium hydroxide	¹Σ	C_∞v
417	KOH	Potassium hydroxide	¹Σ	C_∞v
418	BeOH	beryllium monohydroxide	²A^'	C_s
419	BeOH	beryllium monohydroxide	²Σ	C_∞v
420	HBO	Boron hydride oxide	¹Σ	C_∞v
421	HBS	hydrogen boron sulfide	¹Σ	C_∞v
422	COH	Hydroxymethylidyne
423	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
424	HCO	Formyl radical	²A^'	C_s
425	HCO^-	formyl anion	¹A^'	C_s
426	HCO⁺	Formyl cation	¹Σ	C_∞v
427	HNO	Nitrosyl hydride	¹A^'	C_s
428	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
429	NOH	Hydroxyimidogen	³A^"	C_s
430	NOH⁺	O-protonated nitric oxide	²A^'	C_s
431	HO₂	Hydroperoxy radical	²A^"	C_s
432	HO₂⁺	Hydroperoxy cation	³A^"	C_s
433	HSO⁺	Sulfur Monoxide, S-protonated
434	SOH	Sulfur Hydroxide
435	SOH⁺	Sulfur Monoxide, protonated
436	HS₂	Thiosulfeno radical	²A^"	C_s
437	H₂CO	Formaldehyde	¹A₁	C_2v
438	H₂CO^-	formaldehyde anion	²A^'	C_s
439	H₂CO^-	formaldehyde anion
440	H₂CO⁺	formaldehyde cation	²B₂	C_2v
441	HOCH	hydroxycarbene	¹A^'	CS trans
442	HOCH	hydroxycarbene	¹A^'	CS cis
443	H₂CS	Thioformaldehyde	¹A₁	C_2v
444	H₂CS^-	thioformaldehyde anion
445	H₂CS^-	thioformaldehyde anion
446	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
447	H₂CSe	Selenoformaldehyde
448	H₂NO	nitroxide	²B₁	C_2v
449	H₂NO	nitroxide	²A^'	C_s
450	H₂O₂	Hydrogen peroxide	¹A	C₂
451	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
452	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
453	H₂OO	water oxide
454	HOSH	hydrogen thioperoxide
455	H₂S₂	Disulfane	¹A	C₂
456	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
457	H₂Se₂	hydrogen diselenide
458	CH₂OH	Hydroxymethyl radical	²A	C₁
459	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
460	CH₃O^-	methoxy anion	¹A₁	C_3v
461	CH₃O⁺	Methoxy cation	³A₁	C_3v
462	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
463	NH₂OH	hydroxylamine	¹A^'	C_s
464	NH₂OH⁺	Hydroxylamine cation
465	NH₃O	Ammonia Oxide	¹A₁	C_3v
466	H₂POH	Phosphinous acid	¹A₁^'	CS trans
467	H₂POH	Phosphinous acid	¹A₁^'	CS cis
468	H₃PO	Phosphine oxide	¹A₁	C_3v
469	NH₂SH	Thiohydroxylamine
470	NH₂SH	Thiohydroxylamine
471	NH₃S	sulfidoazane
472	CH₃OH	Methyl alcohol	¹A^'	C_s
473	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
474	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
475	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
476	CH₃OH⁺	Methyl alcohol cation	²A	C₁
477	CH₃SH	Methanethiol	¹A^'	C_s
478	CH₃SH⁺	Methanethiol cation	²A^"	C_s
479	SiH₃OH	silanol
480	NH₂OH₂⁺	protonated hydroxylamine
481	NH₃OH⁺	N-protonated hydroxylamine
482	H₂OH₂O	water dimer	¹A^'	C_s
483	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
484	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
485	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
486	LiF	lithium fluoride	¹Σ	C_∞v
487	LiCl	lithium chloride	¹Σ	C_∞v
488	NaF	sodium fluoride	¹Σ	C_∞v
489	NaF⁺	sodium fluoride cation	²Σ	C_∞v
490	NaCl	Sodium Chloride	¹Σ	C_∞v
491	LiBr	Lithium Bromide	¹Σ	C_∞v
492	LiF⁺	lithium fluoride cation	²Π	C_∞v
493	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
494	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
495	TiCl	Titanium Monochloride	⁴Σ	C_∞v
496	ZnF	Zinc monofluoride	²Σ	C_∞v
497	CaBr	Calcium monobromide
498	BF	Boron monofluoride	¹Σ	C_∞v
499	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
500	AlCl	Aluminum monochloride	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Sodium atom

²S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

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

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

100

GeH₃⁺

germyl cation

¹A₁^'

D_3h

101

CD₄

methane-d4

¹A₁

T_d

102

CH₂D₂

methane-d2

¹A₁

C_2v

103

CH₃D

methane-d

¹A₁

C_3v

104

CH₄

Methane

¹A₁

T_d

105

CH₄^-

Methane anion

²A₁

T_d

106

CH₄^-

Methane anion

²A₁

C_3v

107

CHD₃

methane-d3

¹A₁

C_3v

108

SiH₂D₂

silane-d2

109

SiH₄

Silane

¹A₁

T_d

110

GeH₄

Germane

¹A₁

T_d

111

SiH₅⁺

Silane, protonated

112

Nitrogen atom

⁴S

K_h

113

Nitrogen atom

²D

K_h

114

N⁺

Nitrogen atom cation

³P

K_h

115

Phosphorus atom

⁴S

K_h

116

Vanadium atom

⁴F

K_h

117

V⁺

Vanadium atom cation

⁵D

K_h

118

Arsenic atomic

⁴S

K_h

119

As^-

Arsenic anion

³P

K_h

120

As⁺

Arsenic cation

³P

K_h

121

phosphorus monohydride

³Σ^-

C_∞v

122

AsH

Arsenic monohydride

³Σ

C_∞v

123

AsH

Arsenic monohydride

¹Σ

C_∞v

124

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

125

NH₂

Amino radical

²B₁

C_2v

126

NH₂⁺

Amino cation

³B₁

C_2v

127

NH₂⁺

Amino cation

¹A₁

C_2v

128

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

129

NH₃

Ammonia

¹A₁

C_3v

130

NH₃^-

Ammonia anion

²A₁

C_3v

131

NH₃⁺

ammonia cation

²A₂^"

D_3h

132

PH₃

Phosphine

¹A₁

C_3v

133

PH₃⁺

Phosphine cation

²A₁

C_3v

134

AsH₃

Arsine

¹A₁

C_3v

135

AsH₃⁺

Arsine cation

²A₁

C_3v

136

AsH₄⁺

Arsonium

137

NH₄

Ammonium radical

138

NH₄⁺

ammonium cation

¹A₁

T_d

139

PH₄

Phosphoranyl radical

140

PH₄⁺

phosphonium cation

141

Oxygen atom

³S

K_h

142

O⁺

Oxygen atom cation

⁴S

K_h

143

Sulfur atom

³P

K_h

144

Sulfur atom

145

S^-

Sulfur atom anion

²P

K_h

146

S⁺

Sulfur atom cation

⁴S

K_h

147

Selenium atom

³P

K_h

148

Se^-

Selenium atom anion

²P

K_h

149

Se⁺

Selenium atom cation

⁴S

K_h

150

Hydroxyl radical

²Π

C_∞v

151

OH^-

hydroxide anion

¹Σ

C_∞v

152

OH⁺

hydoxyl cation

³Σ

C_∞v

153

Mercapto radical

²Π

C_∞v

154

HS^-

mercapto anion

¹Σ

C_∞v

155

HS⁺

sulfur monohydride cation

³Σ

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

LiK

Lithium Potassium

¹Σ

C_∞v

209

Na₂

Sodium diatomic

¹Σ_g

D_∞h

210

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

211

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

212

NaK

Sodium Potassium

¹Σ

C_∞v

213

NaK⁺

Sodium Potassium diatomic cation

214

K₂

Potassium diatomic

¹Σ_g

D_∞h

215

LiBe

Lithium Beryllium

²Σ

C_∞v

216

LiMg

Lithium magnesium

²Σ

C_∞v

217

NaBe

Sodium Beryllium

²Σ

C_∞v

218

NaMg

Sodium Magnesium

²Σ

C_∞v

219

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

220

Be₂

Beryllium diatomic

³Π_g

D_∞h

221

BeMg

Beryllium Magnesium

¹Σ

C_∞v

222

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

223

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

224

LiB

Lithium boride

³Π

C_∞v

225

LiAl

Lithium Aluminum

226

NaAl

Sodium aluminum

¹Σ

C_∞v

227

BeB

Beryllium monoboride

²Π

C_∞v

228

B₂

Boron diatomic

³Σ_g

D_∞h

229

B₂

Boron diatomic

¹Σ_g

D_∞h

230

B₂

Boron diatomic

⁵Σ_u

D_∞h

231

B₂⁺

Boron diatomic cation

²Π

D_∞h

232

BAl

Boron Aluminum

³Σ

C_∞v

233

BGa

Boron Gallium

³Σ

C_∞v

234

AlGa

Aluminum Gallium

³Σ

C_∞v

235

AlGa

Aluminum Gallium

¹Σ

C_∞v

236

Ga₂

Gallium diatomic

³P_iu

237

HBBH

Diborane(2)

³Σ_G

D_∞h

238

LiBH₄

Lithium borohydride

¹A₁

C_3v

239

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

240

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

241

B₂H₆

Diborane

¹A_g

D_2h

242

B₂H₆⁺

Diborane cation

243

Al₂H₆

dialane

¹A_G

D_2h

244

Ga₂H₆

digallane

¹A_G

D_2h

245

LiC

Lithium Carbide

⁴Σ

C_∞v

246

BeC

Beryllium Carbide

³Σ^-

C_∞v

247

BeC

Beryllium Carbide

248

CaC

Calcium monocarbide

249

boron monocarbide

⁴Σ^-

C_∞v

250

AlC

Aluminum carbide

⁴Σ

C_∞v

251

BSi

Boron silicide

⁴Σ

C_∞v

252

BSi

Boron silicide

²Σ

C_∞v

253

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

254

C₂

Carbon diatomic

³Σ_g^-

255

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

256

SiC

silicon monocarbide

³Σ

C_∞v

257

SiC

silicon monocarbide

¹Σ

C_∞v

258

GeC

Germanium monocarbide

¹Σ

C_∞v

259

GeC

Germanium monocarbide

260

SiGe

Silicon Germanium

261

Ge₂

Germanium diatomic

³Σ_g

D_∞h

262

C₂H

Ethynyl radical

²Σ

C_∞v

263

C₂H^-

Ethynyl anion

¹Σ

C_∞v

264

C₂H₂

Acetylene

¹Σ_g

D_∞h

265

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

266

C₂H₂⁺

acetylene cation

267

CCH₂

vinylidene

³B₂

C_2v

268

H₂CC^-

vinylidene anion

269

HCCH^-

acetylene anion

270

HCCH^-

acetylene anion

271

Si₂H₂

disilyne

272

Si₂H₂

disilyne

273

Si₂H₂

disilyne

274

Si₂H₂

disilyne

275

CH₃Li

methyl lithium

¹A₁

C_3v

276

CH₂BH

methyleneborane

¹A₁

C_2v

277

C₂H₃

vinyl

²A^'

C_s

278

C₂H₃^-

vinyl anion

¹A^'

C_s

279

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

280

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

281

C₂H₄

Ethylene

¹A_g

D_2h

282

C₂H₄^-

Ethylene anion

²A_g

C_2h

283

C₂H₄⁺

Ethylene cation

²B₃

D₂

284

Si₂H₄

Disilene

285

Si₂H₄

Disilene

286

Si₂H₄

Disilene

287

CH₃BH₂

methylborane

¹A^'

C_s

288

C₂H₅

Ethyl radical

²A^'

C_s

289

C₂H₅^-

Ethyl anion

¹A^'

C_s

290

C₂H₆

Ethane

¹A_1g

D_3d

291

C₂H₆

Ethane

¹A₁^'

D_3h

292

C₂H₆⁺

ethane cation

²B_g

C_2h

293

Si₂H₆

disilane

¹E_u

D_3d

294

C₂H₇⁺

Ethane, protonated

¹A

C₂

295

LiN

Lithium Nitride

³Σ

C_∞v

296

LiP

Lithium monophosphide

297

LiP

Lithium monophosphide

298

BeN

Beryllium mononitride

⁴Σ

C_∞v

299

BeN

Beryllium mononitride

²Π

C_∞v

300

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

301

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

302

MgN

Magnesium Nitride

303

MgN

Magnesium Nitride

304

Boron monophosphide

³Π

C_∞v

305

Boron monophosphide

¹Σ

C_∞v

306

AlP

Aluminum monophosphide

³Σ

C_∞v

307

AlP

Aluminum monophosphide

³Π

C_∞v

308

AlP

Aluminum monophosphide

¹Σ

C_∞v

309

GaN

Gallium mononitride

³Π

C_∞v

310

GaN

Gallium mononitride

¹Σ

C_∞v

311

GaP

Gallium monophosphide

³Σ

C_∞v

312

GaP

Gallium monophosphide

¹Σ

C_∞v

313

GaAs

Gallium arsenide

³Π

314

GaAs

Gallium arsenide

¹Σ

315

boron nitride

³Π

C_∞v

316

boron nitride

¹Σ

C_∞v

317

Cyano radical

²Σ

C_∞v

318

CN^-

cyanide anion

¹Σ

C_∞v

319

SiP

Silicon monophosphide

²Π

C_∞v

320

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

321

N₂

Nitrogen diatomic

322

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

323

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

324

Phosphorus mononitride

¹Σ

C_∞v

325

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

326

AsN

Arsenic mononitride

¹Σ

C_∞v

327

AsP

Arsenic monophosphide

¹Σ

C_∞v

328

HCN

Hydrogen cyanide

¹Σ

C_∞v

329

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

330

HNC⁺

hydrogen isocyanide cation

331

HCP⁺

Phosphaethyne cation

332

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

333

LiNH₂

lithium amide

334

HBNH

Boranimine

¹Σ

C_∞v

335

CNH₂

Aminomethylidyne radical

²B₂

C_2v

336

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

337

HCNH

methyleneazane

²A^'

CS cis

338

HCNH

methyleneazane

²A^'

CS trans

339

H₂NN

Isodiazene

340

N₂H₂

(E)-diazene

¹A_g

C_2h

341

N₂H₂

(Z)-Diazene

¹A₁

C_2v

342

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

343

CH₂NH

Methanimine

¹A^'

C_s

344

CH₂NH⁺

Methanimine cation

345

CHNH₂

aminomethylene

346

CHNH₂⁺

Aminocarbene cation

347

CH₂PH

Phosphaethene

¹A^'

C_s

348

BH₂NH₂

Boranamine

349

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

350

N₂H₄

Hydrazine

¹A

C₂

351

N₂H₄⁺

hydrazine cation

²A_G

C_2h

352

CH₃NH₂

methyl amine

¹A^'

C_s

353

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

354

SiH₃NH₂

Silane, amino

355

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

356

BH₃PH₃

borane phosphine

357

BH₃NH₃

borane ammonia

¹A₁

C_3v

358

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

359

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

360

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

361

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

362

N₂H₇⁺

ammonia ammonium dimer

363

LiO

lithium oxide

²Σ

C_∞v

364

LiS

Lithium monosulfide

²Π

C_∞v

365

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

366

NaO

sodium monoxide

²Σ

C_∞v

367

Potassium monoxide

²Σ

C_∞v

368

KO⁺

Potassium monoxide cation

³Σ

C_∞v

369

NaS

Sodium sulfide

²Π

C_∞v

370

LiSe

Lithium monoselenide

371

BeO

beryllium oxide

¹Σ

C_∞v

372

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

373

CaO

Calcium monoxide

¹Σ

C_∞v

374

CaS

Calcium sulfide

¹Σ

C_∞v

375

boron monoxide

²Σ

C_∞v

376

ScO

Scandium monoxide

²Σ

C_∞v

377

GaO

Gallium monoxide

²Σ

C_∞v

378

GaS

Gallium monosulfide

379

Carbon monoxide

¹Σ

C_∞v

380

Carbon monoxide

³Π

C_∞v

381

CO^-

carbon monoxide anion

²Π

C_∞v

382

CO⁺

carbon monoxide cation

²Σ

C_∞v

383

SiO

Silicon monoxide

¹Σ

C_∞v

384

SiS

silicon monosulfide

¹Σ

C_∞v

385

TiO

Titanium monoxide

³Δ

C_∞v

386

CSe

Carbon monoselenide

¹Σ

C_∞v

387

GeO

Germanium monoxide

¹Σ

C_∞v

388

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

389

GeS

Germanium monosulfide

¹Σ

C_∞v

390

SiSe

Silicon Monoselenide

391

SiSe⁺

Silicon Monoselenide cation

392

GeSe

Germanium monoselenide

393

Nitric oxide

²Π

C_∞v

394

NO^-

nitric oxide anion

³Σ

C_∞v

395

NO⁺

nitric oxide cation

¹Σ

C_∞v

396

Mononitrogen monosulfide

²Π

C_∞v

397

NS^-

nitrogen sulfide anion

³Σ

C_∞v

398

Phosphorus monoxide

²Π

C_∞v

399

phosphorus sulfide

²Σ

C_∞v

400

Vanadium monoxide

⁴Σ^-

401

NSe

Nitrogen monoselenide

²Π

C_∞v

402

AsS

Arsenic monosulfide

²Π

C_∞v

403

PSe

Phosphorus monoselenide

²Π

C_∞v

404

AsSe

Arsenic monoselenide

²Π

C_∞v

405

O₂

Oxygen diatomic

³Σ_g

D_∞h

406

O₂

Oxygen diatomic

¹Δ_g

D_∞h

407

O₂^-

oxygen diatomic anion

²Π

D_∞h

408

O₂^--

dioxygen dianion

409

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

410

Sulfur monoxide

³Σ

C_∞v

411

Sulfur monoxide

¹Σ

C_∞v

412

SO⁺

sulfur monoxide cation

²Π

C_∞v

413

S₂

Sulfur diatomic

³Σ_g

D_∞h

414

SeO

Selenium monoxide

³Σ

C_∞v

415

Se₂

Selenium diatomic

³Σ_g

D_∞h

416

LiOH

lithium hydroxide

¹Σ

C_∞v

417

KOH

Potassium hydroxide

¹Σ

C_∞v

418

BeOH

beryllium monohydroxide

²A^'

C_s

419

BeOH

beryllium monohydroxide

²Σ

C_∞v

420

HBO

Boron hydride oxide

¹Σ

C_∞v

421

HBS

hydrogen boron sulfide

¹Σ

C_∞v

422

COH

Hydroxymethylidyne

423

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

424

HCO

Formyl radical

²A^'

C_s

425

HCO^-

formyl anion

¹A^'

C_s

426

HCO⁺

Formyl cation

¹Σ

C_∞v

427

HNO

Nitrosyl hydride

¹A^'

C_s

428

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

429

NOH

Hydroxyimidogen

³A^"

C_s

430

NOH⁺

O-protonated nitric oxide

²A^'

C_s

431

HO₂

Hydroperoxy radical

²A^"

C_s

432

HO₂⁺

Hydroperoxy cation

³A^"

C_s

433

HSO⁺

Sulfur Monoxide, S-protonated

434

SOH

Sulfur Hydroxide

435

SOH⁺

Sulfur Monoxide, protonated

436

HS₂

Thiosulfeno radical

²A^"

C_s

437

H₂CO

Formaldehyde

¹A₁

C_2v

438

H₂CO^-

formaldehyde anion

²A^'

C_s

439

H₂CO^-

formaldehyde anion

440

H₂CO⁺

formaldehyde cation

²B₂

C_2v

441

HOCH

hydroxycarbene

¹A^'

CS trans

442

HOCH

hydroxycarbene

¹A^'

CS cis

443

H₂CS

Thioformaldehyde

¹A₁

C_2v

444

H₂CS^-

thioformaldehyde anion

445

H₂CS^-

thioformaldehyde anion

446

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

447

H₂CSe

Selenoformaldehyde

448

H₂NO

nitroxide

²B₁

C_2v

449

H₂NO

nitroxide

²A^'

C_s

450

H₂O₂

Hydrogen peroxide

¹A

C₂

451

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

452

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

453

H₂OO

water oxide

454

HOSH

hydrogen thioperoxide

455

H₂S₂

Disulfane

¹A

C₂

456

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

457

H₂Se₂

hydrogen diselenide

458

CH₂OH

Hydroxymethyl radical

²A

C₁

459

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

460

CH₃O^-

methoxy anion

¹A₁

C_3v

461

CH₃O⁺

Methoxy cation

³A₁

C_3v

462

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

463

NH₂OH

hydroxylamine

¹A^'

C_s

464

NH₂OH⁺

Hydroxylamine cation

465

NH₃O

Ammonia Oxide

¹A₁

C_3v

466

H₂POH

Phosphinous acid

¹A₁^'

CS trans

467

H₂POH

Phosphinous acid

¹A₁^'

CS cis

468

H₃PO

Phosphine oxide

¹A₁

C_3v

469

NH₂SH

Thiohydroxylamine

470

NH₂SH

Thiohydroxylamine

471

NH₃S

sulfidoazane

472

CH₃OH

Methyl alcohol

¹A^'

C_s

473

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

474

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

475

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

476

CH₃OH⁺

Methyl alcohol cation

²A

C₁

477

CH₃SH

Methanethiol

¹A^'

C_s

478

CH₃SH⁺

Methanethiol cation

²A^"

C_s

479

SiH₃OH

silanol

480

NH₂OH₂⁺

protonated hydroxylamine

481

NH₃OH⁺

N-protonated hydroxylamine

482

H₂OH₂O

water dimer

¹A^'

C_s

483

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

484

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

485

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

486

LiF

lithium fluoride

¹Σ

C_∞v

487

LiCl

lithium chloride

¹Σ

C_∞v

488

NaF

sodium fluoride

¹Σ

C_∞v

489

NaF⁺

sodium fluoride cation

²Σ

C_∞v

490

NaCl

Sodium Chloride

¹Σ

C_∞v

491

LiBr

Lithium Bromide

¹Σ

C_∞v

492

LiF⁺

lithium fluoride cation

²Π

C_∞v

493

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

494

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

495

TiCl

Titanium Monochloride

⁴Σ

C_∞v

496

ZnF

Zinc monofluoride

²Σ

C_∞v

497

CaBr

Calcium monobromide

498

Boron monofluoride

¹Σ

C_∞v

499

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

500

AlCl

Aluminum monochloride

¹Σ

C_∞v

501

ScF

Scandium monofluoride

¹Σ

C_∞v

502

BBr

Boron monobromide

¹Σ

C_∞v

503

GaF

Gallium monofluoride

¹Σ

C_∞v

504

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

505

AlBr

Aluminum monobromide

506

GaCl

Gallium monochloride

¹Σ_G

C_∞v

507

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

508

GaBr

Gallium monobromide

509

Fluoromethylidyne

²Π

C_∞v

510

SiF

silicon monofluoride

²Π

C_∞v

511

SiF^-

silicon monofluoride anion

³Σ

C_∞v

512

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

513

SiCl

Clorosilylidyne

²Π

C_∞v

514

CBr

Carbon monobromide

²Π

C_∞v

515

GeF

Germanium monofluoride

²Π

C_∞v

516

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

517

GeCl

Germanium monochloride

²Π

C_∞v

518

GeCl⁺

Germanium monochloride cation

519

SiBr

Silicon monobromide

²Π

C_∞v

520

SiBr⁺

Silicon monobromide cation

521

NCl

nitrogen monochloride

³Σ

C_∞v

522

AsF

Arsenic monofluoride

³Σ

C_∞v

523

AsF

Arsenic monofluoride

¹Δ

C_∞v

524

NBr

nitrogen monobromide

³Σ^-

C_∞v

525

AsCl

Arsenic monochloride

³Σ

C_∞v

526

PBr

Phosphorus monobromide

527

Oxygen monofluoride

²Π

C_∞v

528

ClO

Monochlorine monoxide

²Π

C_∞v

529

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

530

Monosulfur monofluoride

²Π

C_∞v

531

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

532

SCl

sulfur monochloride

²Π

C_∞v

533

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

534

BrO

Bromine monoxide

²Π

C_∞v

535

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

536

BrO⁺

Bromine monoxide cation

537

SeF

Selenium monofluoride

²Π

C_∞v

538

SBr

Sulfur monobromide radical

539

SBr⁺

Sulfur monobromide cation

540

SeCl

Selenium monochloride

²Π

C_∞v

541

SeBr

Selenium monobromide

542

BrCl

Bromine monochloride

¹Σ

C_∞v

543

F₂

Fluorine diatomic

¹Σ_g

D_∞h

544

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

545

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

546

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

547

ClF⁺

clorine monofluoride cation

²Π

C_∞v

548

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

549

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

550

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

551

BrF

Bromine monofluoride

¹Σ

C_∞v

552

Br₂

Bromine diatomic

¹Σ_g

D_∞h

553

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

554

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

555

HCF

Fluoromethylene

¹A^'

C_s

556

HCF

Fluoromethylene

³A^"

C_s

557

HCCl

Chloromethylene

¹A^'

C_s

558

HCCl

Chloromethylene

³A^"

C_s

559

HSiF

fluorosilylene

560

HSiCl

Chlorosilylene

561

HSiBr

monobromosilylene

562

CHBr

bromomethylene

¹A^'

C_s

563

CHBr

bromomethylene

³A^"

C_s

564

HOF

Hypofluorous acid

¹A^'

C_s

565

HOCl

hypochlorous acid

¹A^'

C_s

566

HOCl⁺

hypochlorous acid cation

567

HOBr

Hypobromous acid

¹A^'

C_s

568

HOBr⁺

Hypobromous acid cation

²A^"

C_s

569

F₂H⁺

Fluorine, protonated

¹A^'

C_s

570

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

571

ClFH⁺

Chlorine fluoride, F-protonated

572

FClH⁺

Chlorine fluoride, Cl-protonated

573

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

574

CH₂Br

bromomethyl radical

²A^'

C_s

575

CH₂Br

bromomethyl radical

576

CH₂F

fluoromethyl radical

²A

C_s

577

CH₂F⁺

fluoromethyl cation

578

CH₂Cl⁺

chloromethyl cation

579

CH₂Cl

chloromethyl radical

²A^'

C_s

580

CH₂Cl

chloromethyl radical

²B₁

C_2v

581

NH₂Cl

chloramine

¹A^'

C_s

582

CH₃F⁺

methyl fluoride cation

583

CD₃F

methylfluoride-d3

¹A₁

C_3v

584

CH₃F

Methyl fluoride

¹A₁

C_3v

585

CD₃Cl

methyl chloride d3

¹A₁

C_3v

586

CH₃Cl

Methyl chloride

¹A₁

C_3v

587

CH₃Cl⁺

Methyl chloride cation

588

SiH₃F

monofluorosilane

¹A₁

C_3v

589

SiH₃Cl

chlorosilane

¹A₁

C₁

590

CH₃Br

methyl bromide

¹A₁

C_3v

591

GeH₃F

monofluorogermane

592

GeH₃Cl

monochlorogermane

593

SiH₃Br

bromosilane

¹A₁

C_3v

594

NH₃Cl⁺

protonated monochloroammonia

595

CH₃ClH⁺

methyl chloride, protonated

596

NH₄Cl

Ammonium chloride

597

LiNe⁺

Lithium Neon cation

598

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

599

Ar₂

Argon diatomic

¹S_g

D_∞h

600

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

601

Li₃

Lithium trimer

²B₂

C_2v

602

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

603

C₃

carbon trimer

¹Σ_g

D_∞h

604

C₃

carbon trimer

¹A₁

C_2v

605

SiC₂

Silicon dicarbide

606

C₃H₃

cyclopropenyl radical

²A^'

C_s

607

C₃H₄

cyclopropene

¹A₁

C_2v

608

CH₂CCH₂

allene

¹A₁

D_2d

609

CH₃CCH

propyne

¹A^'

C_3v

610

C₃H₅

Allyl radical

²A₂

C_2v

611

C₃H₅

Allyl radical

²A^"

C_s

612

C₃H₅⁺

Allyl cation

¹A₁

C_2v

613

CH₃CHCH

1-propenyl radical

²A^'

C_s

614

C₃H₆

Cyclopropane

¹A₁^'

D_3h

615

CH₂CHCH₃

Propene

¹A^'

C_s

616

C₃H₇

n-Propyl radical

²A^"

C₁

617

C₃H₇⁺

cyclopropane, protonated

618

CH₃CHCH₃

Isopropyl radical

²A

C₂

619

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

620

C₃H₈

Propane

¹A₁

C_2v

621

Si₃H₈

trisilane

622

LiCN

lithium cyanide

¹Σ

C*V LiCN

623

LiCN

lithium cyanide

¹A^'

C_s

624

LiCN

lithium cyanide

¹Σ

C*V LiNC

625

NaCN

Sodium Cyanide

¹Σ

C_∞v

626

NaCN

Sodium Cyanide

¹A

C_s

627

NaCN

Sodium Cyanide

¹Σ

C_∞v

628

KCN

Potassium cyanide

¹Σ

C_∞v

629

KCN

Potassium cyanide

¹Σ

C_∞v

630

KCN

Potassium cyanide

¹A^'

C_s

631

ZnCN

Zinc monocyanide

²Σ

C_∞v

632

ZnNC

Zinc isocyanide

²Σ

C_∞v

633

AlCN

Aluminum monocyanide

634

AlNC

Aluminum isocyanide

635

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

636

CNN

Diazocarbene

637

NCN

Cyanoimidogen

³Σ_g

D_∞h

638

NCN

Cyanoimidogen

¹Σ_g

D_∞h

639

N₃

azide radical

²Π_g

D_∞h

640

N₃⁺

azide cation

³Σ_g

D_∞h

641

N₃⁺

azide cation

³Σ

C_∞v

642

HCCN

cyanomethylene

³A^"

C_s

643

HCCN

cyanomethylene

³Σ

C_∞v

644

HCCN

cyanomethylene

645

HN₃

hydrogen azide

¹A^'

C_s

646

HN₃⁺

Hydrazoic acid cation

647

HNCNH

diiminomethane

¹A

C₂

648

NH₂CN

cyanamide

¹A₁

C_2v

649

HNNNH⁺

1,2-Triazadienium

650

NH₂NN⁺

hydrazoic acid, protonated

651

CH₃CN

Acetonitrile

¹A₁

C_3v

652

CH₃CN^-

acetonitrile anion

²E

C_3v

653

CH₃CN^-

acetonitrile anion

²A^'

C_s

654

CHNCH₂

2H-Azirine

655

CHNHCH

1H-Azirine

656

H₂CCNH

Ethenimine

657

H₂CNCH

methyleneaminomethylene

658

HCCNH₂

Ethynamine

659

HCNCH₂⁺

2H-Azirine cation

660

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

661

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

662

NH₂CNH⁺

cyanamide, cn protonated

663

NH₃CN⁺

cyanamide, amine protonated

664

CH₂CHNH

vinylazine

²A^"

CS cis

665

CH₂CHNH

vinylazine

²A^"

CS trans

666

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

667

CH₃CHNH

ethanimine

¹A^'

CS NH down

668

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

669

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

670

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

671

CH₃CH₂NH₂

Ethylamine

672

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

673

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

674

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

675

Li₂O

dilithium oxide

¹Σ_g

D_∞h

676

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

677

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

678

Li₂S

dilithium sulfide

¹A₁

C_2v

679

Na₂O

disodium monoxide

¹Σ_g

Linear

680

Na₂O

disodium monoxide

¹A₁

C_2v

681

Na₂S

Sodium sulfide

682

Na₂S

Sodium sulfide

683

LiO₂

Lithium dioxide

684

NaO₂

Sodium superoxide

685

CCO

Dicarbon monoxide

³Σ

C_∞v

686

CCO

Dicarbon monoxide

¹Π

C_∞v

687

NCO

isocyanato radical

²Π

C_∞v

688

N₂O

Nitrous oxide

¹Σ

C_∞v

689

N₂O^-

Nitrous oxide anion

²A^'

C_s

690

NNS

Nitrogen sulfide

¹Σ

C_∞v

691

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

692

CO₂

Carbon dioxide

¹Σ_g

D_∞h

693

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

694

OCS

Carbonyl sulfide

¹Σ

C_∞v

695

CS₂

Carbon disulfide

¹Σ_g

D_∞h

696

CS₂^-

Carbon disulfide anion

²A₁

C_2v

697

TiO₂

Titanium dioxide

¹A₁

C_2v

698

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

699

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

700

OCSe

Carbonyl selenide

¹Σ

C_∞v

701

SCSe

Carbon sulfide selenide

702

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

703

CSe₂

Carbon diselenide

¹A₁

D_∞h

704

NO₂

Nitrogen dioxide

²A₁

C_2v

705

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

706

NSO

sulfinyl amidogen

707

SNO

Nitrogen oxide sulfide

708

AsO₂

Aresenic dioxide

²A₁

C_2v

709

O₃

Ozone

¹A₁

C_s

710

SO₂

Sulfur dioxide

¹A₁

C_2v

711

SSO

Disulfur monoxide

¹A^'

C_s

712

S₃

Sulfur trimer

¹A₁

C_2v

713

S₃

Sulfur trimer

714

S₃^-

Sulfur trimer anion

²B₁

C_2v

715

S₃⁺

Sulfur trimer cation

²B₂

C_2v

716

SeO₂

Selenium dioxide

¹A₁

C_2v

717

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

718

HCCO

ketenyl radical

²Π

C_∞v

719

HCCO

ketenyl radical

²A^"

C_s

720

HCNO

fulminic acid

¹Σ

C_∞v

721

HCNO

fulminic acid

¹A^'

C_s

722

HNCS

Isothiocyanic acid

723

HSCN

thiocyanic acid

¹A^'

C_s

724

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

725

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

726

HCOO

formate neutral radical

²A^'

C_s

727

HOCO

Hydrocarboxyl radical

¹A^'

cis

728

HOCO

Hydrocarboxyl radical

¹A^'

trans

729

O₃H⁺

protonated ozone

¹A^'

C_s

730

O₃H⁺

protonated ozone

731

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

732

C₂H₂O

Oxirene

¹A₁

C_2v

733

CH₂CO

Ketene

¹A₁

C_2v

734

CH₂CS

Thioketene

735

Be(OH)₂

Beryllium hydroxide

736

Be(OH)₂

Beryllium hydroxide

737

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

738

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

739

NH₂NO

Nitrosamide

¹A

C₁

740

H₂COO

Dioxymethyl radical

²A^'

C_s

741

H₂COO⁺

dioxymethyl cation

²A^'

C_s

742

HCOOH

Formic acid

¹A^'

C_s

743

HCOOH

Formic acid

744

H₂O₃

Hydrogen trioxide

¹A

C₂

745

HSSSH

trisulfane

¹A

C₂

746

HSSSH

trisulfane

¹A^'

C_s

747

NaOCH₃

Sodium methoxide

¹A₁

C_3v

748

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

749

BH₃CO

Borane carbonyl

¹A₁

C_3v

750

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

751

CH₂COH⁺

ketene, protonated

752

CH₂NOH

formaldoxime

¹A^'

C_s

753

CH₃NO

nitrosomethane

¹A^'

C_s

754

CHONH₂

formamide

¹A^'

Planar

755

CHONH₂

formamide

¹A

Non-Planar

756

CNOH₃

1,2-oxaziridine

¹A

C₁

757

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

758

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

759

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

760

CHSNH₂

thioformamide

761

NHCHSH

Methanimidothioic acid

762

C₂H₄O

Ethylene oxide

¹A₁

C_2v

763

C₂H₄O⁺

ethylene oxide cation

764

CH₃CHO

Acetaldehyde

¹A^'

C_s

765

CH₃CHO⁺

acetaldehyde cation

766

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

767

C₂H₄S

Thiirane

¹A₁

C_2v

768

CH₂CHSH

Ethenethiol

769

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

770

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

771

NH₂CHOH⁺

Formamide, O-protonated

772

CH₂(OH)₂

methanediol

¹A

C₂

773

CH₃SSH

Hydrogen methyl disulfide

774

HSCH₂SH

Methanedithiol

775

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

776

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

777

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

778

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

779

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

780

NH₂CH₂OH

aminomethanol

781

CH₃CH₂SH

ethanethiol

¹A^'

C_s

782

CH₃CH₂SH

ethanethiol

¹A

C₁

783

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

784

CH₃SCH₃⁺

dimethyl sulfide cation

785

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

786

CuF₂

Copper difluoride

²Π_g

D_∞h

787

CNF

iso cyanogen fluoride

¹Σ

C_∞v

788

BrCN

Cyanogen bromide

¹Σ

C_∞v

789

FBO

Boron monofluoride monoxide

790

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

791

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

792

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

793

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

794

BeBr₂

Beryllium bromide

795

CaBr₂

Calcium dibromide

796

FCO

Carbonyl fluoride

²A^'

C_s

797

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

798

ClCO

carbonyl monochloride

²A^'

C_s

799

BF₂

Boron difluoride radical

²A₁

C_2v

800

FNO

Nitrosyl fluoride

¹A^'

C_s

801

ClNO

Nitrosyl chloride

¹A^'

C_s

802

FNS

Thionitrosyl fluoride

¹A^'

C_s

803

FSN

Thiazyl fluoride

¹A^'

C_s

804

OPCl

Phosphorus oxychloride

805

CF₂

Difluoromethylene

¹A₁

D_∞h

806

CFCl

chlorofluoromethylene

¹A^'

C_s

807

SiF₂

Silicon difluoride

¹A₁

C_2v

808

SiF₂

Silicon difluoride

³B₁

C_2v

809

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

810

GeF₂

Germanium difluoride

¹A₁

C_2v

811

GeCl₂

Germanium dichloride

¹A₁

C_2v

812

CBr₂

dibromomethylene

¹A₁

C_2v

813

CBr₂

dibromomethylene

³B₁

C_2v

814

FOO⁺

Fluorine dioxide cation

815

OClO

Chlorine dioxide

²B₁

D_∞h

816

OClO^-

Chlorine dioxide anion

¹A^'

C_s

817

ClSO

Sulfur chloride oxide

²A^"

C_s

818

BrOO

Bromine dioxide

819

PF₂

Phosphorus difluoride

820

PF₂⁺

Phosphorus difluoride cation

821

FClO

chlorosyl fluoride

¹A^'

C_s

822

ClOF

Chlorine hypofluorite

¹A^'

C_s

823

SF₂

sulfur difluoride

¹A₁

C_2v

824

SF₂^-

sulfur difluoride anion

²A^'

C_s

825

SF₂^-

sulfur difluoride anion

²Π

D_∞h

826

SCl₂

Sulfur dichloride

¹A₁

C_2v

827

SeF₂

Selenium difluoride

828

SeCl₂

Selenium Dichloride

829

SBr₂

Sulfur dibromide

830

SeBr₂

Selenium dibromide

831

F₃^-

trifluoride anion

¹Σ_g

D_∞h

832

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

833

Br₃^-

tribromide anion

834

SFCl

Sulfur chloride fluoride

835

HCCF

Fluoroacetylene

¹Σ

C_∞v

836

HCCCl

Chloroacetylene

¹Σ

C_∞v

837

HCCBr

bromoacetylene

¹Σ

C_∞v

838

HFCO⁺

formyl fluoride cation

²A^'

C_s

839

CHCl₂

dichloromethyl radical

²B₁

C_2v

840

CHCl₂

dichloromethyl radical

²A^'

C_s

841

CHF₂

difluoromethyl radical

²A

C_s

842

CHF₂⁺

difluoromethyl cation

843

CHFCl

Chlorofluoromethyl radical

844

CHFCl⁺

Chlorofluoromethyl cation

845

CHCl₂⁺

dichloromethyl cation

846

CHBr₂

dibromomethyl radical

847

NHF₂

difluoramine

848

NHCl₂

dichloroamine

849

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

850

SiH₂F₂

difluorosilane

851

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

852

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

853

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

854

CH₂Br₂

dibromomethane

¹A₁

C_2v

855

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

856

CH₃MgBr

Methyl Magnesium Bromide

857

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

858

CH₂FOH

fluoromethanol

859

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

860

CHClCH₃

1-chloroethyl radical

²A

C₁

861

C₂H₅Br

Ethyl bromide

¹A^'

C_s

862

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

863

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

864

C₄

Carbon tetramer

³Σ_g

D_∞h

865

C₄

Carbon tetramer

866

C₄H₂

Diacetylene

¹Σ_g

D_∞h

867

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

868

C₄H₄

cyclobutadiene

¹A_g

D_2h

869

C₄H₄

Tetrahedrane

870

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

871

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

872

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

873

C₄H₈

methylcyclopropane

¹A^'

C_s

874

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

875

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

876

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

877

Li₃N

trilithium nitride

¹A^'

D_3h

878

Li₃N

trilithium nitride

¹A₁

C_3v

879

C₂N₂

Cyanogen

¹Σ_g

D_∞h

880

As₄

Arsenic tetramer

¹A₁

T_d

881

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

882

H₂CNCN

cyanamide, methylene

883

HNCCNH

Ethenediimine

884

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

885

CH₃N₃

methyl azide

¹A^'

C_s

886

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

887

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

888

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

889

C₂H₅CN

ethyl cyanide

¹A^'

C_s

890

CH₅N₃

Guanidine

¹A

C₁

891

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

892

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

893

H₂NCHCHNH₂

diaminoethylene

894

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

895

CH₆N₃⁺

guanidinium

¹A₁

D₃

896

CH₇N₃

triaminomethane

897

C₄H₈

cyclobutane

¹A₁

D_2d

898

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

899

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

900

N(SiH₃)₃

trisilylamine

901

(CH₃)₃NH⁺

protonated trimethyl amine

902

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

903

Na₂O₂

disodium dioxide

904

K₂O₂

dipotassium dioxide

905

C₃O

Tricarbon monoxide

¹Σ

C_∞v

906

ONNO

NO dimer

¹A_g

trans C2H

907

ONNO

NO dimer

¹A₁

cis C2V

908

S₂N₂

Disulfur dinitride

¹A_G

D_2h

909

CS₃^--

Carbonotrithioate

910

NO₃^-

nitrate anion

¹A₁^'

D_3h

911

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

912

SO₃

Sulfur trioxide

¹A₁^'

D_3h

913

SO₃^--

Sulfate dianion

914

SeO₃

selenium trioxide

¹A₁^'

D_3h

915

S₄

Sulfur tetramer

916

S₄

Sulfur tetramer

917

S₄

Sulfur tetramer

918

HNO₃

Nitric acid

¹A^'

C_s

919

NH₂NO₂

nitramide

¹A^'

C_s

920

C₃H₂O

Propadienal

921

C₃H₂O

Propadienal

922

C₂H₂O₂

Ethanedial

¹A_g

C_2h

923

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

924

H₂SO₃

Sulfurous acid

¹A^'

C_s

925

C₂H₃NO

Nitrosoethylene

926

CH₃NCO

methylisocyante

927

HOCH₂CN

cyanomethanol

928

CH₃NO₂

Methane, nitro-

¹A^'

C_s

929

NH₂COOH

Carbamic acid

¹A^'

C_s

930

NH₂COOH

Carbamic acid

¹A

C₁

931

H₃AlO₃

Aluminum hydroxide

932

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

933

CH₂CHCHO

Acrolein

¹A^'

C_s

934

CH₂CHCHO

Acrolein

935

NH₂CONH₂

Urea

¹A

C₂

936

NH₂CONH₂

Urea

¹A^'

C_s

937

NH₂CONH₂

Urea

¹A₁

C_2v

938

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

939

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

940

CH₃COCH₂

Acetonyl radical

²A^"

C_s

941

CH₂C(OH)NH₂

1-amino vinyl alchohol

942

CH₃C(OH)=NH

Ethaninidic acid

943

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

944

HCONHCH₃

N-methylformamide

¹A^'

CS cis

945

HCONHCH₃

N-methylformamide

¹A^'

CS trans

946

CH₃CSNH₂

Ethanethioamide

947

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

948

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

949

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

950

C₃H₅OH

Cyclopropanol

¹A

C₁

951

C₃H₆O

2-Propen-1-ol

¹A

C₁

952

C₃H₆O

Acetone enol

¹A^'

C_s

953

C₃H₆O

Oxetane

¹A₁

C_2v

954

C₃H₆O

Oxetane

¹A^'

C_s

955

CH₃CH₂CHO

Propanal

¹A^'

C_s

956

CH₃COCH₃^-

acetone anion

²A^'

C_s

957

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

958

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

959

C₃H₇OH

1-Propanol

960

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

961

Li₂F₂

Lithium fluoride dimer

962

FNO₂

Nitryl fluoride

¹A₁

C_2v

963

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

964

ClONO

chlorine nitrite

¹A^'

CS cis

965

CF₂O

Carbonic difluoride

¹A₁

C_2v

966

CF₂O⁺

Carbonic difluoride cation

967

Cl₂CS

Thiophosgene

¹A₁

C_2v

968

BF₃

Borane, trifluoro-

¹A^'

D_3h

969

BF₃⁺

boron trifluoride cation

²B₂

C_2v

970

BF₃⁺

boron trifluoride cation

971

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

972

BClF₂

Chlorodifluoroborane

973

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

974

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

975

BCl₃⁺

Boron Trichloride cation

976

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

977

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

978

BBr₃

Boron tribromide

¹A₁^'

D_3h

979

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

980

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

981

CF₂Cl

difluorochloromethyl radical

982

SiF₃

Silicon trifluoride radical

²A₁

C_3v

983

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

984

CFCl₂

dichlorofluoromethyl radical

985

CBr₃

tribromomethyl radical

986

FOOF

Perfluoroperoxide

¹A

C₂

987

ClO₂F

Chloryl fluoride

¹A^'

C_s

988

F₂SO

Thionyl Fluoride

¹A^'

C_s

989

ClOOCl

Dichlorine dioxide

¹A

C₂

990

SSCl₂

Thiothionyl chloride

991

NF₃

Nitrogen trifluoride

¹A₁

C_3v

992

NCl₃

nitrogen trichloride

¹A₁

C_3v

993

AsCl₃

Arsenous trichloride

¹A₁

C_3v

994

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

995

PBr₃

Phosphorus tribromide

¹A₁

C_3v

996

SF₃

Sulfur trifluoride

²A^'

C_s

997

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

998

ClF₃

Chlorine trifluoride

¹A₁

C_2v

999

HClO₃

Chloric Acid

¹A^'

C_s

1000

HClO₃

Chloric Acid

¹A

C₁

1001

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1002

SiHF₃

trifluorosilane

1003

CDCl₃

trichloromethane-d

¹A₁

C_3v

1004

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1005

CHFClBr

fluorochlorobromomethane

¹A

C₁

1006

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1007

CHBr₂F

dibromofluoromethane

1008

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1009

AsF₃H⁺

Arsenic trifluoride, protonated

1010

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1011

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1012

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1013

CHBrCHBr

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

1014

CHBrCHBr

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

1015

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1016

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1017

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1018

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1019

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1020

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1021

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1022

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1023

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1024

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1025

CH₂CHCH₂F

Allyl Fluoride

1026

CH₂CHCH₂F

Allyl Fluoride

1027

CH₃CHCHF

trans-1-Fluoro-1-propene

1028

CH₂FCH₂OH

2-fluoroethanol

1029

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1030

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1031

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1032

CH₂FCH₂CH₃

1-Fluoropropane

1033

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1034

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1035

B₅H₉

pentaborane9

1036

C₅H₄

pentatetraene

1037

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1038

C₅H₆

Propellane

¹A₁

D_3h

1039

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1040

C₅H₈

Bicyclo[1.1.1]pentane

1041

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1042

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1043

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1044

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1045

C₄H₄N

pyrrolide radical

²A₂

C_2v

1046

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1047

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1048

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1049

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1050

C₄H₅N

Pyrrole

¹A₁

C_2v

1051

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1052

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1053

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1054

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1055

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1056

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1057

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1058

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1059

B₂O₃

diboron trioxide

1060

B₂O₃

diboron trioxide

1061

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1062

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1063

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1064

HOONO₂

peroxy nitric acid

¹A

C₁

1065

HSO₄^-

bisulfate anion

¹A^'

C_s

1066

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1067

CHOOCHO

diformyl ether

1068

H₂SO₄

Sulfuric acid

¹A

C₁

1069

H₂SeO₄

Selenic acid

¹A

C₂

1070

C₃H₃NO

Isoxazole

¹A^'

C_s

1071

C₃H₃NO

Oxazole

¹A^'

C_s

1072

C₃H₃NS

Thiazole

1073

H₃PO₄

Phosphoric Acid

¹A

C₃

1074

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1075

C₄H₄Se

selenophene

1076

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1077

HOCHCCHOH

allenediol

¹A

C₂

1078

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1079

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1080

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1081

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1082

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1083

CH₂CHSCHCH₂

Divinyl sulfide

1084

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1085

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1086

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1087

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1088

C₄H₁₀O

1-Butanol

¹A^'

C_s

1089

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1090

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1091

C₄H₉SH

1-Butanethiol

1092

ClONO₂

Chlorine nitrate

¹A^'

C_s

1093

BrONO₂

Bromine nitrate

¹A^'

C_s

1094

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1095

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1096

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1097

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1098

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1099

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1100

CBrCl₂F

bromodichlorofluoromethane

1101

CBr₂ClF

dibromochlorofluoromethane

1102

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1103

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1104

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1105

CBr₄

Carbon tetrabromide

¹A₁

T_d

1106

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1107

GeBr₄

Germanium tetrabromide

1108

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1109

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1110

SeF₄

Selenium tetrafluoride

1111

SCl₄

Sulfur tetrachloride

1112

HClO₄

perchloric acid

¹A

C_s

1113

CF₃OH

trifluoromethanol

¹A^'

C_s

1114

CH₂ClCCCl

1,3-dichloropropyne

1115

CHCl₂CCH

3,3-dichloropropyne

1116

CHCl₂CHO

dichloroacetaldehyde

1117

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1118

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1119

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1120

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1121

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1122

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1123

CH₂FCH₂CH₂F

1,3-difluoropropane

1124

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1125

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1126

C₂H₂N₂O

Furazan

1127

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1128

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1129

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1130

C₆H₅^-

phenyl anion

¹A₁

C_2v

1131

C₆H₆

Prismane

1132

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1133

C₆H₆

Benzvalene

¹A₁

C_2v

1134

C₆H₆

Dewar Benzene

1135

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1136

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1137

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1138

C₆H₈

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

¹A^'

C_2h

1139

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1140

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1141

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1142

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1143

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1144

C₆H₁₂

hex-1-ene

¹A^'

C_s

1145

N₃P₃

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

1146

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1147

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1148

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1149

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1150

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1151

C₃H₂O₃

vinylene carbonate

1152

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1153

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1154

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1155

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1156

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1157

C₅H₆O

2H-Pyran

1158

C₅H₆O

3-Methylfuran

¹A^'

C_s

1159

C₅H₆O

Pentadienal

1160

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1161

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1162

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1163

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1164

C₅H₈O

Cyclopentanone

¹A

C₂

1165

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1166

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1167

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1168

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1169

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1170

C₄F₂

difluorobutadiyne

1171

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1172

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1173

C₂ClF₃

Ethene, chlorotrifluoro-

1174

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1175

CFClCClF

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

¹A_G

C_2h

1176

CFClCFCl

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

¹A₁

C_2v

1177

C₂Br₄

tetrabromoethene

1178

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1179

SiF₅^-

silicon pentafluoride anion

1180

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1181

SF₅

Sulfur pentafluoride

²A₁

C_4v

1182

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1183

CHFClCHClF

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

¹A_G

C_i

1184

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1185

CHFClCHFCl

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

¹A

C₂

1186

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1187

CHCl₂CHCl₂

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

1188

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1189

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1190

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1191

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1192

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1193

C₄H₈O₂

Butanoic acid

¹A

C₁

1194

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1195

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1196

C₇H₁₄

cycloheptane

¹A

C₂

1197

CH(CN)₃

tricyanomethane

1198

HN=C=C(CN)₂

Dicyanoketenimine

1199

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1200

C₅H₈O₂

Acetylacetone

¹A

C₂

1201

C₇H₁₀

Norbornene

1202

F₂CCCF₂

tetrafluoroallene

1203

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1204

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1205

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1206

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1207

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1208

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1209

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1210

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1211

C₈H₆

Calicene

¹A₁

C_2v

1212

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1213

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1214

S₄N₄

Tetrasulfur tetranitride

1215

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1216

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1217

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1218

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1219

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1220

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1221

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1222

C₆H₄Cl₂

1,4-dichlorobenzene

1223

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1224

C₉H₈

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

¹A₁

D_2d

1225

C₉H₂₀

Nonane

¹A₁

C_2v

1226

C(CN)₄

tetracyanomethane

¹A₁

T_d

1227

CH₃COC₆H₅

acetophenone

¹A

C₁

1228

C₃Cl₃N₃

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

¹A₁^'

D_3h

1229

C₃F₆

hexafluoropropene

1230

C₈H₁₈O

1-Octanol

1231

C₁₀H₈

Azulene

¹A₁

C_2v

1232

C₁₀H₈

naphthalene

¹A_g

D_2h

1233

C₁₀H₁₀

bullvalene

1234

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1235

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1236

C₁₂H₈

biphenylene

¹A_g

D_2h

1237

S₂F₁₀

disulphur decafluoride

1238

C₆H₅COC₆H₅

benzophenone

¹A

C₂

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH^-	sodium hydride anion	nah-
20	Be^-	Beryllium atom anion	be-
21	Mg^-	Magnesium atom anion	mg-
22	Ca	Calcium atom	ca
23	Ca^-	Calcium atom anion	ca-
24	Ca⁺	Calcium atom cation	ca+
25	Zn	Zinc atom	zn
26	Zn^-	Zinc atom anion	zn-
27	Zn⁺	Zinc atom cation	zn+
28	BeH^-	berylium monohydride anion	beh-
29	BeH⁺	beryllium monohydride cation	beh+
30	MgH^-	magnesium monohydride anion	mgh-
31	MgH⁺	magnesium monohydride cation	mgh+
32	ZnH	Zinc monohydride	znh
33	CaH₂	Calcium Hydride	cah2
34	ZnH₂	Zinc hydride	znh2
35	B^-	Boron atom anion	b-
36	BH^-	boron monohydride anion	bh-
37	BH⁺	boron monohydride cation	bh+
38	AlH	aluminum monohydride	alh
39	AlH^-	aluminum monohydride anion	alh-
40	AlH⁺	aluminum monohydride cation	alh+
41	BH₂	boron dihydride	bh2
42	AlH₂	aluminum dihydride	alh2
43	AlH₂^-	aluminum dihydride anion	alh2-
44	AlH₂⁺	aluminum dihydride cation	alh2+
45	BH₃^-	boron trihydride anion	bh3-
46	AlH₃⁺	aluminum trihydride cation	alh3+
47	AlH₄^-	Aluminum tetrahydride anion	alh4-
48	C^-	Carbon atom anion	c-
49	Ti	Titanium atom	ti
50	Ti^-	Titanium atom anion	ti-
51	Ti⁺	Titanium atom cation	ti+
52	Sn	Tin atom	sn
53	Sn⁺	Tin cation	sn+
54	CH^-	methylidyne anion	ch-
55	CH⁺	Methylidyne cation	ch+
56	SiH₂^-	silicon dihydride anion	sih2-
57	SiH₂⁺	silicon dihydride cation	sih2+
58	SiH₃^-	Silyl anion	sih3-
59	CH₄⁺	Methane cation	ch4+
60	SiH₄⁺	Silane cation	sih4+
61	SnH₄	Stannane	snh4
62	N^-	Nitrogen atom anion	n-
63	P^-	Phosphorus atom anion	p-
64	P⁺	Phosphorus atom cation	p+
65	Sb	Antimony atom	sb
66	NH	Imidogen	nh
67	NH^-	Imidogen anion	nh-
68	NH⁺	imidogen cation	nh+
69	PH^-	phosphorus monohydride anion	ph-
70	PH⁺	phosphorus monohydride cation	ph+
71	SbH	Antimony monohydride	sbh
72	ND₂	Amidogen-d2	nd2
73	NH₂^-	amino anion	nh2-
74	PH₂	Phosphino radical	ph2
75	PH₂^-	Phosphino anion	ph2-
76	PH₂⁺	Phosphino cation	ph2+
77	AsH₂	Arsenic dihydride	ash2
78	ND₃	Ammonia-d3	nd3
79	SbH₃	Stibine	sbh3
80	O^-	Oxygen atom anion	o-
81	Cr	Chromium atom	cr
82	Te	Tellurium atom	te
83	Te⁺	Tellurium atom cation	te+
84	DO	Hydroxyl-d	od
85	DS	Mercapto-d	ds
86	CrH	Chromium hydride	crh
87	TeH	Telluryl radical	teh
88	D₂O	Deuterium oxide	d2o
89	D₂S	Hydrogen sulfide-d2	d2s
90	H₂Te	Hydrogen Telluride	h2te
91	Mn	Manganese atom	mn
92	I	Iodine atom	iodine
93	I^-	Iodine atom anion	iodine-
94	I⁺	Iodine atom cation	iodine+
95	DF	Hydrofluoric acid-d	df
96	DCl	Hydrochloric acid-d	dcl
97	HI	Hydrogen iodide	hi
98	HI⁺	Hydrogen iodide cation	hi+
99	H₂F⁺	dihydrogen fluoride cation	h2f+
100	H₂I⁺	Iodonium	h2i+
101	Ne^-	Neon atom anion	ne-
102	Ar^-	Argon atom anion	ar-
103	Ar⁺	Argon atom cation	ar+
104	Fe	Iron atom	fe
105	Xe	Xenon atom	xe
106	NeH⁺	neon hydrogen cation	neh+
107	XeH⁺	Xenon, protonated	xeh+
108	Co	Cobalt atom	cobalt
109	Ni	Nickel atom	ni
110	Li₂^-	lithium diatomic anion	li2-
111	NaLi^-	lithium sodium anion	lina-
112	NaLi⁺	lithium sodium cation	lina+
113	Cu₂	Copper diatomic	cu2
114	Be₂^-	Beryllium diatomic anion	be2-
115	Be₂⁺	Beryllium diatomic cation	be2+
116	Mg₂^-	magnesium diatomic anion	mg2-
117	Mg₂⁺	magnesium diatomic cation	mg2+
118	B₂^-	Boron diatomic anion	b2-
119	Al₂	Aluminum diatomic	al2
120	Al₂^-	aluminum diatomic anion	al2-
121	Al₂⁺	aluminum diatomic cation	al2+
122	BC^-	boron monocarbide anion	bc-
123	BC⁺	boron monocarbide cation	bc+
124	C₂^-	carbon diatomic anion	c2-
125	SiC^-	silicon monocarbide anion	sic-
126	SiC⁺	silicon monocarbide cation	sic+
127	Si₂	Silicon diatomic	si2
128	Si₂^-	silcon diatomic anion	si2-
129	Si₂⁺	silcon diatomic cation	si2+
130	C₂H⁺	Ethynyl cation	c2h+
131	ZnCH₂	Zinc methylene	znch2
132	CCH₂	vinylidene	vinylidene
133	CuCH₃	monomethyl copper	cuch3
134	ZnCH₃	Zinc monomethyl	znch3
135	CH₃CH	methylmethylene	ch3ch
136	CH₂SiH₂	silaethylene	ch2sih2
137	C₂H₅⁺	Ethyl cation	c2h5+
138	CH₃SiH₃	methyl silane	ch3sih3
139	GeH₃CH₃	methyl germane	geh3ch3
140	LiN⁺	Lithium Nitride cation	lin+
141	BeN^-	Beryllium mononitride anion	ben-
142	BN^-	boron nitride anion	bn-
143	AlN^-	aluminum mononitride anion	aln-
144	AlN⁺	aluminum mononitride cation	aln+
145	BN⁺	boron nitride cation	bn+
146	AlN	Aluminum nitride	aln
147	CN⁺	Cyano cation	cn+
148	CP	Carbon monophosphide	cp
149	CP^-	carbon monophosphide anion	cp-
150	CP⁺	carbon monophosphide cation	cp+
151	SiN	Silicon nitride	sin
152	SiN^-	silicon mononitride anion	sin-
153	SiN⁺	silicon mononitride cation	sin+
154	SiP^-	Silicon monophosphide anion	sip-
155	SiP⁺	Silicon monophosphide cation	sip+
156	TiN	Titanium mononitride	tin
157	PN^-	phosphorus nitride anion	pn-
158	PN⁺	phosphorus nitride cation	pn+
159	P₂^-	phosphorus diatomic anion	p2-
160	P₂⁺	phosphorus diatomic cation	p2+
161	SbN	Antimony nitride	sbn
162	As₂	Arsenic diatomic	as2
163	HNB	hydrogen nitrogen boron	hnb
164	HNC	hydrogen isocyanide	hnc
165	HCN^-	Hydrogen cyanide anion	hcn-
166	HCP	Phosphaethyne	hcp
167	NNH	Dinitrogen monohydride	nnh
168	HPO	Hydrogen phosphorus oxide	hpo
169	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
170	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
171	H₂CN⁺	hydrocyanonium cation	h2cn+
172	HCNH⁺	N-protonated HCN	hcnh+
173	P₂H₄	Diphosphine	p2h4
174	CH₃PH₂	Methyl phosphine	ch3ph2
175	CH₃NH₃⁺	protonated methylamine	ch3nh3+
176	LiO^-	lithium oxide anion	lio-
177	LiO⁺	lithium oxide cation	lio+
178	NaO^-	sodium oxide anion	nao-
179	NaO⁺	sodium oxide cation	nao+
180	CuO	Copper Monoxide	cuo
181	BeO^-	Beryllium monoxide anion	beo-
182	BeS	beryllium sulfide	bes
183	MgO	magnesium oxide	mgo
184	MgO^-	magnesium oxide anion	mgo-
185	MgO⁺	magnesium oxide cation	mgo+
186	MgS	magnesium sulfide	mgs
187	MgS^-	magnesium sulfide anion	mgs-
188	MgS⁺	magnesium sulfide cation	mgs+
189	ZnO	zinc monoxide	zno
190	ZnS	Zinc sulfide	zns
191	BeS^-	Beryllium monosulfide anion	bes-
192	BeS⁺	Beryllium monosulfide cation	bes+
193	BO^-	boron monoxide anion	bo-
194	AlO	Aluminum monoxide	alo
195	AlO^-	Aluminum monoxide anion	alo-
196	AlO⁺	aluminum monoxide cation	alo+
197	BS	boron sulfide	bs
198	BS^-	boron monosulfide anion	bs-
199	BS⁺	boron monosulfide cation	bs+
200	AlS	Aluminum sulfide	als
201	AlS^-	aluminum monosulfide anion	als-
202	AlS⁺	aluminum monosulfide cation	als+
203	BO⁺	boron monoxide cation	bo+
204	CS	carbon monosulfide	cs
205	CS^-	carbon monosulfide anion	cs-
206	CS⁺	carbon monosulfide cation	cs+
207	SiO^-	silicon monoxide anion	sio-
208	SiO⁺	silicon monoxide cation	sio+
209	SiS^-	silicon monosulfide anion	sis-
210	SiS⁺	silicon monosulfide cation	sis+
211	CSe^-	Carbon monoselenide anion	cse-
212	CSe⁺	Carbon monoselenide cation	cse+
213	NS⁺	nitrogen sulfide cation	ns+
214	PO^-	phosphorus monoxide anion	po-
215	PO⁺	phosphorus monoxide cation	po+
216	PS^-	phosphorus monosulfide anion	ps-
217	PS⁺	phosphorus monosulfide cation	ps+
218	AsO	Arsenic monoxide	aso
219	SO^-	sulfur monoxide anion	so-
220	S₂^-	sulfur diatomic anion	s2-
221	S₂⁺	sulfur diatomic cation	s2+
222	SeO^-	selenium monoxide anion	seo-
223	SeO⁺	selenium monoxide cation	seo+
224	SeS	Selenium monosulfide	ses
225	SeS^-	selenium monosulfide anion	ses-
226	SeS⁺	selenium monosulfide cation	ses+
227	TeO	Tellurium monoxide	teo
228	Se₂^-	selenium diatomic anion	se2-
229	Se₂⁺	selenium diatomic cation	se2+
230	Te₂	Tellurium diatomic	te2
231	NaOH	sodium hydroxide	naoh
232	MgOH	magnesium hydroxide	mgoh
233	CaOH	Calcium monohydroxide	caoh
234	HCS	Thioformyl radical	hcs
235	HCS^-	Thioformyl anion	hcs-
236	HCS⁺	Thioformyl cation	hcs+
237	HNO^-	Nitrosyl hydride anion	hno-
238	HNS	Sulfur imide	hns
239	HNS^-	Sulfur imide anion	hns-
240	HO₂^-	Hydroperoxy anion	ho2-
241	CH₃O	Methoxy radical	ch3o
242	CH₃S	thiomethoxy	ch3s
243	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
244	CH₃SeH	Methane selenol	ch3seh
245	H₂ONH₃	Water Ammonia Dimer	h2onh3
246	LiCl^-	lithium chloride anion	licl-
247	LiCl⁺	lithium chloride cation	licl+
248	NaF^-	sodium fluoride anion	naf-
249	KF	Potassium Fluoride	kf
250	NaCl^-	sodium chloride anion	nacl-
251	NaCl⁺	sodium chloride cation	nacl+
252	KCl	Potassium Chloride	kcl
253	CuF	Copper monofluoride	cuf
254	LiBr^-	lithium bromide anion	libr-
255	LiBr⁺	lithium bromide cation	libr+
256	CuCl	Copper monochloride	cucl
257	NaBr	Sodium Bromide	nabr
258	NaBr^-	sodium bromide anion	nabr-
259	NaBr⁺	sodium bromide cation	nabr+
260	KBr	Potassium Bromide	kbr
261	LiI	Lithium Iodide	lii
262	NaI	Sodium Iodide	nai
263	KI	Potassium Iodide	ki
264	LiF^-	lithium fluoride anion	lif-
265	BeF	Beryllium monofluoride	bef
266	BeF⁺	Beryllium monofluoride cation	bef+
267	BeCl	beryllium monochloride	becl
268	MgF	Magnesium monofluoride	mgf
269	MgF^-	magnesium fluoride anion	mgf-
270	CaF	Calcium monofluoride	caf
271	MgCl	magnesium monochloride	mgcl
272	MgCl^-	magnesium monochloride anion	mgcl-
273	MgCl⁺	magnesium monochloride cation	mgcl+
274	CaCl	calcium monochloride	cacl
275	ZnF^-	Zinc monofluoride anion	znf-
276	ZnF⁺	Zinc monofluoride cation	znf+
277	ZnCl	Zinc monochloride	zncl
278	BeCl^-	beryllium monochloride anion	becl-
279	BeCl⁺	beryllium monochloride cation	becl+
280	BF^-	Boron monofluoride anion	bf-
281	BF⁺	Boron monofluoride cation	bf+
282	AlF^-	Aluminum monofluoride anion	alf-
283	AlF⁺	Aluminum monofluoride cation	alf+
284	BCl	boron monochloride	bcl
285	BCl^-	boron monochloride anion	bcl-
286	BCl⁺	boron monochloride cation	bcl+
287	AlCl^-	aluminum monochloride anion	alcl-
288	AlCl⁺	aluminum monochloride cation	alcl+
289	AlI	Aluminum monoiodide	ali
290	CF^-	carbon monofluoride anion	cf-
291	CF⁺	carbon monofluoride cation	cf+
292	CCl	carbon monochloride	ccl
293	CCl^-	carbon monochloride anion	ccl-
294	CCl⁺	carbon monochloride cation	ccl+
295	SiCl^-	silicon monochloride anion	sicl-
296	SiCl⁺	silicon monochloride cation	sicl+
297	NF	nitrogen fluoride	nf
298	NF^-	nitrogen monofluorine anion	nf-
299	NF⁺	nitrogen monofluoirde cation	nf+
300	NCl^-	nitrogen monochloride anion	ncl-
301	NCl⁺	nitrogen monochloride cation	ncl+
302	PF	phosphorus monofluoride	pf
303	PF^-	phosphorus monofluoride anion	pf-
304	PF⁺	phosphorus monofluoride cation	pf+
305	PCl	phosphorus chloride	pcl
306	PCl^-	phosphorus monochloride anion	pcl-
307	PCl⁺	phosphorus monochloride cation	pcl+
308	SbF	Antimony monofluoride	sbf
309	SbCl	Antimony monochloride	sbcl
310	FO^-	flourine oxide anion	fo-
311	FO⁺	fluorine monoxide cation	fo+
312	ClO^-	chlorine monoxide anion	clo-
313	SF^-	sulfur monofluoride anion	sf-
314	SCl^-	sulfur monochloride anion	scl-
315	IO	Iodine monoxide	io
316	ClF^-	clorine monofluoride anion	clf-
317	BrF^-	bromine fluoride anion	brf-
318	BrF⁺	bromine fluoride cation	brf+
319	BrCl^-	bromine chloride anion	brcl-
320	BrCl⁺	bromine chloride cation	brcl+
321	IF	Iodine monofluoride	if
322	ICl	Iodine monochloride	icl
323	IBr	Iodine monobromide	ibr
324	I₂	Iodine diatomic	i2
325	I₂⁺	Iodine diatomic cation	i2+
326	DOCl	Hypochlorous acid-d	docl
327	HOI	Hypoiodous acid	hoi
328	FHF	Hydrogen difluoride	fhf
329	NH₂F	monofluoroamine	nh2f
330	H₂F₂	Hydrogen fluoride dimer	h2f2
331	CH₃I	methyl iodide	ch3i
332	SiH₃I	Silyl Iodide	sih3i
333	Ne₂	Neon diatomic	ne2
334	C₃⁺	carbon trimer cation	c3+
335	C₃H₃	Propargyl radical	propargyl
336	C₃H₃^-	Propargyl anion	c3h3-
337	C₃H₃⁺	cyclopropenyl cation	cpr+
338	C₃H₃⁺	Propargyl cation	c3h3+
339	Zn(CH₃)₂	dimethyl zinc	dmz
340	SiH₂(CH₃)₂	dimethylsilane	dms
341	CuCN	Copper cyanide	cucn
342	N₃^-	azide anion	n3-
343	HCNN	diazomethyl radical	hcnn
344	CH₂N₂	diazirine	ch2n2
345	CH₂NN	diazomethane	ch2nn
346	CH₃CN⁺	Acetonitrile cation	ch3cn+
347	CH₃NC	methyl isocyanide	ch3nc
348	NHCHNH₂	aminomethanimine	cn2h4
349	C₂H₅N	Aziridine	c2h5n
350	CH₂CHNH₂	aminoethene	aminoethene
351	CH₂NCH₃	N-methylmethanimine	nmm
352	NH₂BHNH₂	diaminoborane	nh2bhnh2
353	CH₃NHCH₃	Dimethylamine	ch3nhch3
354	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
355	CNO^-	fulminate	cno-
356	NCO^-	cyanate	nco-
357	SCN	thiocyanato radical	scn
358	SCN^-	thiocyanide anion	scn-
359	BO₂	Boron dioxide	bo2
360	BO₂^-	Boron dioxide anion	bo2-
361	BO₂⁺	Boron dioxide cation	bo2+
362	N₂O⁺	Nitrous oxide cation	n2o+
363	CO₂^-	Carbon dioxide anion	co2-
364	OCS⁺	Carbonyl sulfide cation	cos+
365	SiO₂	silicon dioxide	sio2
366	CS₂⁺	Carbon disulfide cation	cs2+
367	SCTe	Carbon sulfide Telluride	scte
368	NO₂^-	Nitrogen dioxide anion	no2-
369	PO₂	Phosphorus dioxide	po2
370	PO₂^-	Phosphorus dioxide anion	po2-
371	PO₂⁺	Phosphorus dioxide cation	po2+
372	O₃^-	Ozone anion	o3-
373	O₃⁺	Ozone cation	o3+
374	SO₂^-	Sulfur dioxide anion	so2-
375	SO₂⁺	Sulfur dioxide cation	so2+
376	TeO₂	Tellurium Dioxide	teo2
377	CS₂H⁺	Carbon disulfide, protonated	cs2h+
378	HNCO	Isocyanic acid	hnco
379	HOCN	cyanic acid	hocn
380	HCO₂^-	formate anion	hco2-
381	HNNO	nitrosoazane	hnno
382	HOCO⁺	Hydrocarboxyl cation	hoco+
383	HNO₂	Nitrous acid	hno2
384	HNO₂⁺	nitrous acid cation	hno2+
385	CH₂CO⁺	Ketene cation	ch2co+
386	HCCOH	ethynol	hccoh
387	CH₂O₂	Dioxirane	diox
388	CH₂CHO	Vinyloxy radical	ch2cho
389	CH₃CO	Acetyl radical	ch3co
390	CH₃CO^-	Acetyl anion	ch3co-
391	CH₃CO⁺	acetyl cation	ch3co+
392	CH₂OOH	CH2OOH radical	ch2ooh
393	CH₃OO	methylperoxy radical	ch3oo
394	CH₃OO^-	methylperoxy anion	ch3oo-
395	CH₃OO⁺	methylperoxy cation	ch3oo+
396	CH₂CHOH	ethenol	ch2choh
397	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
398	CH₃OOH	Methyl peroxide	ch3ooh
399	H₂OH₂CO	water formaldehyde dimer	h2oh2co
400	CH₃CH₂O	Ethoxy radical	ethoxy
401	CH₃OCH₂	methoxymethyl radical	ch3och2
402	CH₃CH₂OH	Ethanol	etoh
403	CH₃OCH₃	Dimethyl ether	meome
404	CH₃OHH₂O	methanol water dimer	ch3ohh2o
405	H₂OCH₃OH	water methanol dimer	h2och3oh
406	ZnF₂	Zinc difluoride	znf2
407	FCN	Cyanogen fluoride	fcn
408	ClCN	chlorocyanogen	clcn
409	ICN	Cyanogen iodide	icn
410	MgCl₂	Magnesium dichloride	mgcl2
411	ZnCl₂	Zinc dichloride	zncl2
412	CaF₂	Calcium difluoride	caf2
413	BrNO	Nitrosyl bromide	brno
414	INO	Nitrosyl iodide	ino
415	CF₂^-	Difluoromethylene anion	cf2-
416	CF₂⁺	Difluoromethylene cation	cf2+
417	CCl₂	dichloromethylene	ccl2
418	CCl₂^-	dichloromethylene anion	ccl2-
419	CCl₂⁺	dichloromethylene cation	ccl2+
420	SiCl₂	Dichlorosilylene	sicl2
421	FOO	Dioxygen monofluoride radical	foo
422	ClOO	chloroperoxy radical	cloo
423	ClOO⁺	chloroperoxy cation	cloo+
424	OClO⁺	Chlorine dioxide cation	oclo+
425	ClS₂	Sulfur chloride	cls2
426	OBrO	Bromine dioxide radical	obro
427	NF₂	Difluoroamino radical	nf2
428	NF₂⁺	Difluoroamino cation	nf2+
429	F₂O	Difluorine monoxide	f2o
430	SF₂⁺	sulfur difluoride cation	sf2+
431	Cl₂O	Dichlorine monoxide	cl2o
432	BrOCl	Bromine hypochlorite	brocl
433	BrOBr	Bromine oxide	brobr
434	I₃^-	triiodide	i3-
435	HCCF⁺	fluoroacetylene cation	hccf+
436	HFCO	formyl fluoride	hfco
437	COHCl	Formyl chloride	cohcl
438	COHBr	Formyl bromide	cohbr
439	BHF₂	Difluoroborane	bhf2
440	BHCl₂	Borane, dichloro-	bhcl2
441	HOClO	Chlorous acid	hoclo
442	CH₂FCl	fluorochloromethane	ch2fcl
443	CH₂FI	fluoroiodomethane	ch2fi
444	CH₂ClI	chloroiodomethane	ch2cli
445	CH₂BrI	bromoiodomethane	ch2bri
446	CH₂I₂	Diiodomethane	ch2i2
447	CH₂CHF⁺	fluoroethene cation	ch2chf+
448	C₂H₃Cl	Ethene, chloro-	ch2chcl
449	C₂H₃Br	vinyl bromide	c2h3br
450	C₂H₃I	Vinyl iodide	c2h3i
451	CH₃OCl	methyl hypochlorite	ch3ocl
452	C₂H₅F	fluoroethane	c2h5f
453	CH₃CH₂Cl	Ethyl chloride	c2h5cl
454	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
455	C₂H₅I	Ethyl iodide	c2h5i
456	XeF₂	Xenon difluoride	xef2
457	C₄⁺	Carbon tetramer cation	c4+
458	C₂H₃CCH	1-Buten-3-yne	c2h3cch
459	H₂CCCCH₂	Butatriene	h2cccch2
460	C₄H₆	Cyclobutene	c822355
461	C₄H₆	Methylenecyclopropane	c6142730
462	CH₂CCHCH₃	1,2-Butadiene	butad12
463	CH₃CCCH₃	2-Butyne	c503173
464	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
465	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
466	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
467	B(CH₃)₃	trimethylborane	bme3
468	Al(CH₃)₃	trimethyl aluminum	tma
469	C(CH₃)₃	Tert-butyl radical	tbutyl
470	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
471	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
472	CH₃CH(CH₃)CH₃	Isobutane	isobutane
473	SiH(CH₃)₃	trimethylsilane	trimsi
474	C₂N₂⁺	Cyanogen cation	c2n2+
475	P₄	Phosphorus tetramer	p4
476	HCCCN	Cyanoacetylene	hcccn
477	C₃H₃N	acrylonitrile	ch2chcn
478	C₃H₇N	Cyclopropylamine	cpram
479	C₃H₇N	Azetidine	azet
480	C₂H₈N₂	Ethylenediamine	ethdiam
481	CH₃NHNHCH₃	dimethyl hydrazine	dmh
482	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
483	N(CH₃)₃	Trimethylamine	trimeam
484	As(CH₃)₃	trimethyl arsine	tmas
485	Li₂O₂	dilithium dioxide	li2o2
486	B₂O₂	Diboron dioxide	b2o2
487	CO₃^--	carbonate	co3--
488	NO₃	Nitrogen trioxide	no3
489	SO₃^-	Sulfur trioxide anion	so3-
490	SO₃⁺	Sulfur trioxide cation	so3+
491	TeO₃	Tellurium trioxide	teo3
492	HCO₃^-	bicarbonate anion	hco3-
493	HSO₃	Hydroxysulfonyl radical	hso3
494	C₂H₂CO	cyclopropenone	c2h2co
495	HCCCHO	2-propynal	hcccho
496	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
497	H₂CO₃	Carbonic acid	h2co3
498	H₂CS₃	thiocarbonic acid	h2cs3
499	CH₃COO^-	acetate anion	ch3coo-
500	CH₃ONO	Methyl nitrite	ch3ono

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

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

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-

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

CrH

Chromium hydride

crh

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+

H₂F⁺

dihydrogen fluoride cation

h2f+

100

H₂I⁺

Iodonium

h2i+

101

Ne^-

Neon atom anion

ne-

102

Ar^-

Argon atom anion

ar-

103

Ar⁺

Argon atom cation

ar+

104

Iron atom

105

Xenon atom

106

NeH⁺

neon hydrogen cation

neh+

107

XeH⁺

Xenon, protonated

xeh+

108

Cobalt atom

cobalt

109

Nickel atom

110

Li₂^-

lithium diatomic anion

li2-

111

NaLi^-

lithium sodium anion

lina-

112

NaLi⁺

lithium sodium cation

lina+

113

Cu₂

Copper diatomic

cu2

114

Be₂^-

Beryllium diatomic anion

be2-

115

Be₂⁺

Beryllium diatomic cation

be2+

116

Mg₂^-

magnesium diatomic anion

mg2-

117

Mg₂⁺

magnesium diatomic cation

mg2+

118

B₂^-

Boron diatomic anion

b2-

119

Al₂

Aluminum diatomic

al2

120

Al₂^-

aluminum diatomic anion

al2-

121

Al₂⁺

aluminum diatomic cation

al2+

122

BC^-

boron monocarbide anion

bc-

123

BC⁺

boron monocarbide cation

bc+

124

C₂^-

carbon diatomic anion

c2-

125

SiC^-

silicon monocarbide anion

sic-

126

SiC⁺

silicon monocarbide cation

sic+

127

Si₂

Silicon diatomic

si2

128

Si₂^-

silcon diatomic anion

si2-

129

Si₂⁺

silcon diatomic cation

si2+

130

C₂H⁺

Ethynyl cation

c2h+

131

ZnCH₂

Zinc methylene

znch2

132

CCH₂

vinylidene

133

CuCH₃

monomethyl copper

cuch3

134

ZnCH₃

Zinc monomethyl

znch3

135

CH₃CH

methylmethylene

ch3ch

136

CH₂SiH₂

silaethylene

ch2sih2

137

C₂H₅⁺

Ethyl cation

c2h5+

138

CH₃SiH₃

methyl silane

ch3sih3

139

GeH₃CH₃

methyl germane

geh3ch3

140

LiN⁺

Lithium Nitride cation

lin+

141

BeN^-

Beryllium mononitride anion

ben-

142

BN^-

boron nitride anion

bn-

143

AlN^-

aluminum mononitride anion

aln-

144

AlN⁺

aluminum mononitride cation

aln+

145

BN⁺

boron nitride cation

bn+

146

AlN

Aluminum nitride

aln

147

CN⁺

Cyano cation

cn+

148

Carbon monophosphide

149

CP^-

carbon monophosphide anion

cp-

150

CP⁺

carbon monophosphide cation

cp+

151

SiN

Silicon nitride

sin

152

SiN^-

silicon mononitride anion

sin-

153

SiN⁺

silicon mononitride cation

sin+

154

SiP^-

Silicon monophosphide anion

sip-

155

SiP⁺

Silicon monophosphide cation

sip+

156

TiN

Titanium mononitride

tin

157

PN^-

phosphorus nitride anion

pn-

158

PN⁺

phosphorus nitride cation

pn+

159

P₂^-

phosphorus diatomic anion

p2-

160

P₂⁺

phosphorus diatomic cation

p2+

161

SbN

Antimony nitride

sbn

162

As₂

Arsenic diatomic

as2

163

HNB

hydrogen nitrogen boron

hnb

164

HNC

hydrogen isocyanide

hnc

165

HCN^-

Hydrogen cyanide anion

hcn-

166

HCP

Phosphaethyne

hcp

167

NNH

Dinitrogen monohydride

nnh

168

HPO

Hydrogen phosphorus oxide

hpo

169

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

170

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

171

H₂CN⁺

hydrocyanonium cation

h2cn+

172

HCNH⁺

N-protonated HCN

hcnh+

173

P₂H₄

Diphosphine

p2h4

174

CH₃PH₂

Methyl phosphine

ch3ph2

175

CH₃NH₃⁺

protonated methylamine

ch3nh3+

176

LiO^-

lithium oxide anion

lio-

177

LiO⁺

lithium oxide cation

lio+

178

NaO^-

sodium oxide anion

nao-

179

NaO⁺

sodium oxide cation

nao+

180

CuO

Copper Monoxide

cuo

181

BeO^-

Beryllium monoxide anion

beo-

182

BeS

beryllium sulfide

bes

183

MgO

magnesium oxide

mgo

184

MgO^-

magnesium oxide anion

mgo-

185

MgO⁺

magnesium oxide cation

mgo+

186

MgS

magnesium sulfide

mgs

187

MgS^-

magnesium sulfide anion

mgs-

188

MgS⁺

magnesium sulfide cation

mgs+

189

ZnO

zinc monoxide

zno

190

ZnS

Zinc sulfide

zns

191

BeS^-

Beryllium monosulfide anion

bes-

192

BeS⁺

Beryllium monosulfide cation

bes+

193

BO^-

boron monoxide anion

bo-

194

AlO

Aluminum monoxide

alo

195

AlO^-

Aluminum monoxide anion

alo-

196

AlO⁺

aluminum monoxide cation

alo+

197

boron sulfide

198

BS^-

boron monosulfide anion

bs-

199

BS⁺

boron monosulfide cation

bs+

200

AlS

Aluminum sulfide

als

201

AlS^-

aluminum monosulfide anion

als-

202

AlS⁺

aluminum monosulfide cation

als+

203

BO⁺

boron monoxide cation

bo+

204

carbon monosulfide

205

CS^-

carbon monosulfide anion

cs-

206

CS⁺

carbon monosulfide cation

cs+

207

SiO^-

silicon monoxide anion

sio-

208

SiO⁺

silicon monoxide cation

sio+

209

SiS^-

silicon monosulfide anion

sis-

210

SiS⁺

silicon monosulfide cation

sis+

211

CSe^-

Carbon monoselenide anion

cse-

212

CSe⁺

Carbon monoselenide cation

cse+

213

NS⁺

nitrogen sulfide cation

ns+

214

PO^-

phosphorus monoxide anion

po-

215

PO⁺

phosphorus monoxide cation

po+

216

PS^-

phosphorus monosulfide anion

ps-

217

PS⁺

phosphorus monosulfide cation

ps+

218

AsO

Arsenic monoxide

aso

219

SO^-

sulfur monoxide anion

so-

220

S₂^-

sulfur diatomic anion

s2-

221

S₂⁺

sulfur diatomic cation

s2+

222

SeO^-

selenium monoxide anion

seo-

223

SeO⁺

selenium monoxide cation

seo+

224

SeS

Selenium monosulfide

ses

225

SeS^-

selenium monosulfide anion

ses-

226

SeS⁺

selenium monosulfide cation

ses+

227

TeO

Tellurium monoxide

teo

228

Se₂^-

selenium diatomic anion

se2-

229

Se₂⁺

selenium diatomic cation

se2+

230

Te₂

Tellurium diatomic

te2

231

NaOH

sodium hydroxide

naoh

232

MgOH

magnesium hydroxide

mgoh

233

CaOH

Calcium monohydroxide

caoh

234

HCS

Thioformyl radical

hcs

235

HCS^-

Thioformyl anion

hcs-

236

HCS⁺

Thioformyl cation

hcs+

237

HNO^-

Nitrosyl hydride anion

hno-

238

HNS

Sulfur imide

hns

239

HNS^-

Sulfur imide anion

hns-

240

HO₂^-

Hydroperoxy anion

ho2-

241

CH₃O

Methoxy radical

ch3o

242

CH₃S

thiomethoxy

ch3s

243

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

244

CH₃SeH

Methane selenol

ch3seh

245

H₂ONH₃

Water Ammonia Dimer

h2onh3

246

LiCl^-

lithium chloride anion

licl-

247

LiCl⁺

lithium chloride cation

licl+

248

NaF^-

sodium fluoride anion

naf-

249

Potassium Fluoride

250

NaCl^-

sodium chloride anion

nacl-

251

NaCl⁺

sodium chloride cation

nacl+

252

KCl

Potassium Chloride

kcl

253

CuF

Copper monofluoride

cuf

254

LiBr^-

lithium bromide anion

libr-

255

LiBr⁺

lithium bromide cation

libr+

256

CuCl

Copper monochloride

cucl

257

NaBr

Sodium Bromide

nabr

258

NaBr^-

sodium bromide anion

nabr-

259

NaBr⁺

sodium bromide cation

nabr+

260

KBr

Potassium Bromide

kbr

261

LiI

Lithium Iodide

lii

262

NaI

Sodium Iodide

nai

263

Potassium Iodide

264

LiF^-

lithium fluoride anion

lif-

265

BeF

Beryllium monofluoride

bef

266

BeF⁺

Beryllium monofluoride cation

bef+

267

BeCl

beryllium monochloride

becl

268

MgF

Magnesium monofluoride

mgf

269

MgF^-

magnesium fluoride anion

mgf-

270

CaF

Calcium monofluoride

caf

271

MgCl

magnesium monochloride

mgcl

272

MgCl^-

magnesium monochloride anion

mgcl-

273

MgCl⁺

magnesium monochloride cation

mgcl+

274

CaCl

calcium monochloride

cacl

275

ZnF^-

Zinc monofluoride anion

znf-

276

ZnF⁺

Zinc monofluoride cation

znf+

277

ZnCl

Zinc monochloride

zncl

278

BeCl^-

beryllium monochloride anion

becl-

279

BeCl⁺

beryllium monochloride cation

becl+

280

BF^-

Boron monofluoride anion

bf-

281

BF⁺

Boron monofluoride cation

bf+

282

AlF^-

Aluminum monofluoride anion

alf-

283

AlF⁺

Aluminum monofluoride cation

alf+

284

BCl

boron monochloride

bcl

285

BCl^-

boron monochloride anion

bcl-

286

BCl⁺

boron monochloride cation

bcl+

287

AlCl^-

aluminum monochloride anion

alcl-

288

AlCl⁺

aluminum monochloride cation

alcl+

289

AlI

Aluminum monoiodide

ali

290

CF^-

carbon monofluoride anion

cf-

291

CF⁺

carbon monofluoride cation

cf+

292

CCl

carbon monochloride

ccl

293

CCl^-

carbon monochloride anion

ccl-

294

CCl⁺

carbon monochloride cation

ccl+

295

SiCl^-

silicon monochloride anion

sicl-

296

SiCl⁺

silicon monochloride cation

sicl+

297

nitrogen fluoride

298

NF^-

nitrogen monofluorine anion

nf-

299

NF⁺

nitrogen monofluoirde cation

nf+

300

NCl^-

nitrogen monochloride anion

ncl-

301

NCl⁺

nitrogen monochloride cation

ncl+

302

phosphorus monofluoride

303

PF^-

phosphorus monofluoride anion

pf-

304

PF⁺

phosphorus monofluoride cation

pf+

305

PCl

phosphorus chloride

pcl

306

PCl^-

phosphorus monochloride anion

pcl-

307

PCl⁺

phosphorus monochloride cation

pcl+

308

SbF

Antimony monofluoride

sbf

309

SbCl

Antimony monochloride

sbcl

310

FO^-

flourine oxide anion

fo-

311

FO⁺

fluorine monoxide cation

fo+

312

ClO^-

chlorine monoxide anion

clo-

313

SF^-

sulfur monofluoride anion

sf-

314

SCl^-

sulfur monochloride anion

scl-

315

Iodine monoxide

316

ClF^-

clorine monofluoride anion

clf-

317

BrF^-

bromine fluoride anion

brf-

318

BrF⁺

bromine fluoride cation

brf+

319

BrCl^-

bromine chloride anion

brcl-

320

BrCl⁺

bromine chloride cation

brcl+

321

Iodine monofluoride

322

ICl

Iodine monochloride

icl

323

IBr

Iodine monobromide

ibr

324

I₂

Iodine diatomic

325

I₂⁺

Iodine diatomic cation

i2+

326

DOCl

Hypochlorous acid-d

docl

327

HOI

Hypoiodous acid

hoi

328

FHF

Hydrogen difluoride

fhf

329

NH₂F

monofluoroamine

nh2f

330

H₂F₂

Hydrogen fluoride dimer

h2f2

331

CH₃I

methyl iodide

ch3i

332

SiH₃I

Silyl Iodide

sih3i

333

Ne₂

Neon diatomic

ne2

334

C₃⁺

carbon trimer cation

c3+

335

C₃H₃

Propargyl radical

propargyl

336

C₃H₃^-

Propargyl anion

c3h3-

337

C₃H₃⁺

cyclopropenyl cation

cpr+

338

C₃H₃⁺

Propargyl cation

c3h3+

339

Zn(CH₃)₂

dimethyl zinc

dmz

340

SiH₂(CH₃)₂

dimethylsilane

dms

341

CuCN

Copper cyanide

cucn

342

N₃^-

azide anion

n3-

343

HCNN

diazomethyl radical

hcnn

344

CH₂N₂

diazirine

ch2n2

345

CH₂NN

diazomethane

ch2nn

346

CH₃CN⁺

Acetonitrile cation

ch3cn+

347

CH₃NC

methyl isocyanide

ch3nc

348

NHCHNH₂

aminomethanimine

cn2h4

349

C₂H₅N

Aziridine

c2h5n

350

CH₂CHNH₂

aminoethene

351

CH₂NCH₃

N-methylmethanimine

nmm

352

NH₂BHNH₂

diaminoborane

nh2bhnh2

353

CH₃NHCH₃

Dimethylamine

ch3nhch3

354

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

355

CNO^-

fulminate

cno-

356

NCO^-

cyanate

nco-

357

SCN

thiocyanato radical

scn

358

SCN^-

thiocyanide anion

scn-

359

BO₂

Boron dioxide

bo2

360

BO₂^-

Boron dioxide anion

bo2-

361

BO₂⁺

Boron dioxide cation

bo2+

362

N₂O⁺

Nitrous oxide cation

n2o+

363

CO₂^-

Carbon dioxide anion

co2-

364

OCS⁺

Carbonyl sulfide cation

cos+

365

SiO₂

silicon dioxide

sio2

366

CS₂⁺

Carbon disulfide cation

cs2+

367

SCTe

Carbon sulfide Telluride

scte

368

NO₂^-

Nitrogen dioxide anion

no2-

369

PO₂

Phosphorus dioxide

po2

370

PO₂^-

Phosphorus dioxide anion

po2-

371

PO₂⁺

Phosphorus dioxide cation

po2+

372

O₃^-

Ozone anion

o3-

373

O₃⁺

Ozone cation

o3+

374

SO₂^-

Sulfur dioxide anion

so2-

375

SO₂⁺

Sulfur dioxide cation

so2+

376

TeO₂

Tellurium Dioxide

teo2

377

CS₂H⁺

Carbon disulfide, protonated

cs2h+

378

HNCO

Isocyanic acid

hnco

379

HOCN

cyanic acid

hocn

380

HCO₂^-

formate anion

hco2-

381

HNNO

nitrosoazane

hnno

382

HOCO⁺

Hydrocarboxyl cation

hoco+

383

HNO₂

Nitrous acid

hno2

384

HNO₂⁺

nitrous acid cation

hno2+

385

CH₂CO⁺

Ketene cation

ch2co+

386

HCCOH

ethynol

hccoh

387

CH₂O₂

Dioxirane

diox

388

CH₂CHO

Vinyloxy radical

ch2cho

389

CH₃CO

Acetyl radical

ch3co

390

CH₃CO^-

Acetyl anion

ch3co-

391

CH₃CO⁺

acetyl cation

ch3co+

392

CH₂OOH

CH2OOH radical

ch2ooh

393

CH₃OO

methylperoxy radical

ch3oo

394

CH₃OO^-

methylperoxy anion

ch3oo-

395

CH₃OO⁺

methylperoxy cation

ch3oo+

396

CH₂CHOH

ethenol

ch2choh

397

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

398

CH₃OOH

Methyl peroxide

ch3ooh

399

H₂OH₂CO

water formaldehyde dimer

h2oh2co

400

CH₃CH₂O

Ethoxy radical

ethoxy

401

CH₃OCH₂

methoxymethyl radical

ch3och2

402

CH₃CH₂OH

Ethanol

etoh

403

CH₃OCH₃

Dimethyl ether

meome

404

CH₃OHH₂O

methanol water dimer

ch3ohh2o

405

H₂OCH₃OH

water methanol dimer

h2och3oh

406

ZnF₂

Zinc difluoride

znf2

407

FCN

Cyanogen fluoride

fcn

408

ClCN

chlorocyanogen

clcn

409

ICN

Cyanogen iodide

icn

410

MgCl₂

Magnesium dichloride

mgcl2

411

ZnCl₂

Zinc dichloride

zncl2

412

CaF₂

Calcium difluoride

caf2

413

BrNO

Nitrosyl bromide

brno

414

INO

Nitrosyl iodide

ino

415

CF₂^-

Difluoromethylene anion

cf2-

416

CF₂⁺

Difluoromethylene cation

cf2+

417

CCl₂

dichloromethylene

ccl2

418

CCl₂^-

dichloromethylene anion

ccl2-

419

CCl₂⁺

dichloromethylene cation

ccl2+

420

SiCl₂

Dichlorosilylene

sicl2

421

FOO

Dioxygen monofluoride radical

foo

422

ClOO

chloroperoxy radical

cloo

423

ClOO⁺

chloroperoxy cation

cloo+

424

OClO⁺

Chlorine dioxide cation

oclo+

425

ClS₂

Sulfur chloride

cls2

426

OBrO

Bromine dioxide radical

obro

427

NF₂

Difluoroamino radical

nf2

428

NF₂⁺

Difluoroamino cation

nf2+

429

F₂O

Difluorine monoxide

f2o

430

SF₂⁺

sulfur difluoride cation

sf2+

431

Cl₂O

Dichlorine monoxide

cl2o

432

BrOCl

Bromine hypochlorite

brocl

433

BrOBr

Bromine oxide

brobr

434

I₃^-

triiodide

i3-

435

HCCF⁺

fluoroacetylene cation

hccf+

436

HFCO

formyl fluoride

hfco

437

COHCl

Formyl chloride

cohcl

438

COHBr

Formyl bromide

cohbr

439

BHF₂

Difluoroborane

bhf2

440

BHCl₂

Borane, dichloro-

bhcl2

441

HOClO

Chlorous acid

hoclo

442

CH₂FCl

fluorochloromethane

ch2fcl

443

CH₂FI

fluoroiodomethane

ch2fi

444

CH₂ClI

chloroiodomethane

ch2cli

445

CH₂BrI

bromoiodomethane

ch2bri

446

CH₂I₂

Diiodomethane

ch2i2

447

CH₂CHF⁺

fluoroethene cation

ch2chf+

448

C₂H₃Cl

Ethene, chloro-

ch2chcl

449

C₂H₃Br

vinyl bromide

c2h3br

450

C₂H₃I

Vinyl iodide

c2h3i

451

CH₃OCl

methyl hypochlorite

ch3ocl

452

C₂H₅F

fluoroethane

c2h5f

453

CH₃CH₂Cl

Ethyl chloride

c2h5cl

454

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

455

C₂H₅I

Ethyl iodide

c2h5i

456

XeF₂

Xenon difluoride

xef2

457

C₄⁺

Carbon tetramer cation

c4+

458

C₂H₃CCH

1-Buten-3-yne

c2h3cch

459

H₂CCCCH₂

Butatriene

h2cccch2

460

C₄H₆

Cyclobutene

c822355

461

C₄H₆

Methylenecyclopropane

c6142730

462

CH₂CCHCH₃

1,2-Butadiene

butad12

463

CH₃CCCH₃

2-Butyne

c503173

464

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

465

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

466

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

467

B(CH₃)₃

trimethylborane

bme3

468

Al(CH₃)₃

trimethyl aluminum

tma

469

C(CH₃)₃

Tert-butyl radical

tbutyl

470

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

471

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

472

CH₃CH(CH₃)CH₃

Isobutane

isobutane

473

SiH(CH₃)₃

trimethylsilane

trimsi

474

C₂N₂⁺

Cyanogen cation

c2n2+

475

P₄

Phosphorus tetramer

476

HCCCN

Cyanoacetylene

hcccn

477

C₃H₃N

acrylonitrile

ch2chcn

478

C₃H₇N

Cyclopropylamine

cpram

479

C₃H₇N

Azetidine

azet

480

C₂H₈N₂

Ethylenediamine

ethdiam

481

CH₃NHNHCH₃

dimethyl hydrazine

dmh

482

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

483

N(CH₃)₃

Trimethylamine

trimeam

484

As(CH₃)₃

trimethyl arsine

tmas

485

Li₂O₂

dilithium dioxide

li2o2

486

B₂O₂

Diboron dioxide

b2o2

487

CO₃^--

carbonate

co3--

488

NO₃

Nitrogen trioxide

no3

489

SO₃^-

Sulfur trioxide anion

so3-

490

SO₃⁺

Sulfur trioxide cation

so3+

491

TeO₃

Tellurium trioxide

teo3

492

HCO₃^-

bicarbonate anion

hco3-

493

HSO₃

Hydroxysulfonyl radical

hso3

494

C₂H₂CO

cyclopropenone

c2h2co

495

HCCCHO

2-propynal

hcccho

496

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

497

H₂CO₃

Carbonic acid

h2co3

498

H₂CS₃

thiocarbonic acid

h2cs3

499

CH₃COO^-

acetate anion

ch3coo-

500

CH₃ONO

Methyl nitrite

ch3ono

501

H₃BO₃

Boric acid

h3bo3

502

C₃H₄O

2-Propyn-1-ol

c107197

503

C₃H₄O

allenol

c9000071

504

C₃H₄O

Cyclopropanone

cpone

505

C₃H₄O

Methylketene

c6004440

506

NH₂CONH₂⁺

Urea cation

urea+

507

NH₂CSNH₂

Thiourea

thiourea

508

C₂H₄O₂

1,3-dioxetane

c2h4o2

509

CH₃COOH

Acetic acid

ch3cooh

510

CH₃OCHO

methyl formate

ch3ocho

511

CHOCH₂OH

hydroxy acetaldehyde

haa

512

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

513

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

514

HCOOHH₂O

Formic acid water dimer

hcoohh2o

515

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

516

CH₃CONH₂

Acetamide

acetamide

517

C₂H₅OO

ethylperoxy radical

c2h5oo

518

C₃H₆O

Propylene oxide

prox

519

CH₃COCH₃

Acetone

acetone

520

C₃H₆S

Thietane

thietane

521

C₃H₆S

Thiirane, methyl-

methiirane

522

C₂H₆O₂

1,2-Ethanediol

ethdiol

523

CH₃OOCH₃

dimethylperoxide

dmp

524

CH₃SOCH₃

Dimethyl sulfoxide

dmso

525

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

526

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

527

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

528

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

529

C₃H₇SH

1-Propanethiol

prsh

530

CH₃CHSHCH₃

2-Propanethiol

isoprsh

531

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

532

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

533

Na₂F₂

Sodium Fluoride Dimer

na2f2

534

Na₂Cl₂

Disodium dichloride

na2cl2

535

C₂F₂

difluoroacetylene

c2f2

536

C₂Cl₂

dichloroacetylene

c2cl2

537

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

538

ClNO₂

Nitryl chloride

clno2

539

BrONO

Bromine nitrite

brono

540

N₂F₂

(Z)-Difluorodiazene

n2f2_z

541

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

542

COFCl

Carbonic chloride fluoride

cofcl

543

CCl₂O

Phosgene

cl2co

544

COBr₂

Carbonic dibromide

cobr2

545

BF₃^-

Borane, trifluoro- anion

bf3-

546

AlF₂Cl

Aluminum chloride difluoride

alclf2

547

AlFCl₂

Aluminum dichloride fluoride

alcl2f

548

AlCl₃

Aluminum trichloride

alcl3

549

AlBr₃

Aluminum Bromide

albr3

550

ClO₃

Chlorine trioxide

clo3

551

ClO₃^-

chlorate anion

clo3-

552

BrO₃^-

Bromate anion

bro3-

553

CF₃

Trifluoromethyl radical

cf3

554

CCl₃

Trichloromethyl radical

ccl3

555

CCl₃^-

Trichloromethyl anion

ccl3-

556

CCl₃⁺

Trichloromethyl cation

ccl3+

557

SiCl₃

trichlorosilyl radical

sicl3

558

SiCl₃⁺

trichlorosilyl cation

sicl3+

559

FSSF

Difluorodisulfane

fssf

560

S₂F₂

Thio-thionyl fluoride

s2f2

561

SOCl₂

thionyl chloride

socl2

562

SeOCl₂

selenium oxychloride

seocl2

563

NF₃^-

Nitrogen trifluoride anion

nf3-

564

NF₃⁺

Nitrogen trifluoride cation

nf3+

565

PF₃

Phosphorus trifluoride

pf3

566

AsF₃

Arsenic trifluoride

asf3

567

PCl₃

Phosphorus trichloride

pcl3

568

SbF₃

Antimony Trifluoride

sbf3

569

SbCl₃

Antimony Trichloride

sbcl3

570

AsBr₃

Arsenic tribromide

asbr3

571

NI₃

Nitrogen triiodide

ni3

572

PI₃

Phosphorus triiodide

pi3

573

ClSSCl

Disulfur dichloride

s2cl2

574

BrF₃

Bromine trifluoride

brf3

575

IF₃

iodone trifluoride

if3

576

CHF₂Cl

difluorochloromethane

chf2cl

577

CHFCl₂

fluorodichloromethane

chfcl2

578

CHCl₃

Chloroform

chcl3

579

SiHCl₃

Trichlorosilane

sihcl3

580

CHF₂I

difluoroiodomethane

chf2i

581

CHFClI

fluorochloroiodomethane

chfcli

582

CHCl₂I

dichloroiodomethane

chcl2i

583

CHClBr₂

Methane, dibromochloro-

chclbr2

584

CHBr₃

bromoform

chbr3

585

CHI₃

Iodoform

chi3

586

C₂H₂F₂

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

c2h2f2e

587

C₂H₂F₂

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

c2h2f2z

588

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

589

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

590

CHClCHCl

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

chclchcle

591

CHClCHCl

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

chclchclz

592

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

593

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

594

CH₃COF

Acetyl fluoride

ch3cof

595

CH₂ClCHO

chloroacetaldehyde

ch2clcho

596

CH₃COCl

Acetyl Chloride

ch3cocl

597

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

598

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

599

CH₂CFCH₃

2-fluoropropene

2fpro

600

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

601

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

602

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

603

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

604

CH₃CH₂CH₂Br

n-propyl bromide

prbr

605

CH₃CHBrCH₃

i-propyl bromide

iprbr

606

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

607

C₅H₅^-

cylopentadienyl anion

c5h5-

608

C₅H₆

1,3-Cyclopentadiene

c542927

609

C₅H₆

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

c78808

610

C₅H₆

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

c2004695

611

C₅H₆

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

c1574409

612

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

613

C₅H₆

Cyclopropylacetylene

c6746947

614

C₅H₇

1,3-pentadienyl radical

pdyl

615

C₅H₇

cyclopentenyl radical

cpyl

616

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

617

C₅H₈

1,2-Pentadiene

c591957

618

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

619

C₅H₈

1,3-Pentadiene, (E)-

c2004708

620

C₅H₈

1,4-Pentadiene

c591935

621

C₅H₈

1-pentyne

a1pentyne

622

C₅H₈

2,3-Pentadiene

c591968

623

C₅H₈

Cyclobutane, methylene-

c1120565

624

C₅H₈

Cyclopentene

c142290

625

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

626

C₅H₁₀

1-Butene, 2-methyl-

c563462

627

C₅H₁₀

2-Butene, 2-methyl-

c513359

628

C₅H₁₀

2-Pentene, (E)-

c646048

629

C₅H₁₀

2-Pentene, (Z)-

c627203

630

C₅H₁₀

Cyclopentane

c287923

631

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

632

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

633

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

634

C₅H₁₂

Butane, 2-methyl-

buta2

635

C₅H₁₂

Pentane

pentane

636

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

637

Si(CH₃)₄

tetramethylsilane

tms

638

N₂O₃

Dinitrogen trioxide

n2o3

639

C₃H₂N₂

Malononitrile

c3h2n2

640

C₂H₃N₃

1H-1,2,4-Triazole

c288880

641

C₃H₄N₂

1H-Pyrazole

1hpyraz

642

C₄H₅N

(E)-2-Butenenitrile

c627269

643

C₄H₅N

(Z)-2-Butenenitrile

c1190767

644

C₄H₅N

2H-pyrrole

pyrrole2

645

C₄H₅N

3H-pyrrole

pyrrole3

646

C₄H₅N

Cyclopropanecarbonitrile

c5500210

647

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

648

C₃H₆N₂

3-Aminopropionitrile

c151188

649

C₅H₈

Bicyclo[2.1.0]pentane

c185944

650

C₅H₈

Spiropentane

c157404

651

C₄H₉N

Cyclobutylamine

cbam

652

C₄H₉N

Pyrrolidine

pyrrolidine

653

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

654

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

655

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

656

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

657

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

658

C₃O₂⁺

Carbon suboxide cation

c3o2+

659

CaCO₃

Calcium Carbonate

caco3

660

PO₄^---

phosphate

po4---

661

SO₄^--

sulfate

so4--

662

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

663

CHOCOOH

oxo acetic acid

oaa

664

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

665

CH₃NO₃

Methyl nitrate

ch3no3

666

C₄H₄O

Furan

furan

667

C₄H₄O⁺

Furan cation

furan+

668

C₄H₄S

Thiophene

furans

669

C₃H₄O₂

β–Propiolactone

beta

670

C₃H₄O₂

2-Propenoic acid

propenoic2

671

C₃H₄O₂

propanedial

672

C₃H₄O₂

propenalol

673

C₂H₄O₃

trioxolane124

triox

674

HOCH₂COOH

Hydroxyacetic acid

hac

675

CH₂CHCONH₂

Acrylamide

c79061

676

CH₅N₃S

Hydrazinecarbothioamide

c79196

677

H₂NCH₂COOH

Glycine

glycine

678

C₄H₆O

cis-2-butenal

butenal2c

679

C₄H₆O

Cyclobutanone

cbutone

680

C₄H₆O

Furan, 2,3-dihydro-

furan23h

681

C₄H₆O

Furan, 2,5-dihydro-

furan25h

682

CHOCHCHCH₃

2-Butenal

butenal2

683

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

684

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

685

C₂H₆N₂O

Urea, methyl-

c598505

686

C₃H₆O₂

1,3-Dioxolane

dioxolane

687

CH₃COOCH₃

methyl acetate

aame

688

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

689

C₃H₇NO

dimethylformamide

dmf

690

C₃H₇NO

Propanamide

propanam

691

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

692

C₄H₈O

Cyclobutanol

c2919235

693

C₄H₈O

Furan, tetrahydro-

thf

694

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

695

CH₃COCH₂CH₃

2-Butanone

buta2one

696

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

697

CHOCH₂CH₂CH₃

Butanal

butanal

698

C₃H₈O₂

1,3-Propanediol

c504632

699

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

700

C₃H₈O₂

Methane, dimethoxy-

c109875

701

C₃H₈O₂

Propylene glycol

c57556

702

C₃H₈S₂

1,3-Propanedithiol

c109808

703

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

704

C₄H₁₀O

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

butanol2

705

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

706

C₄H₁₀O

Ethoxy ethane

etoet

707

C₄H₁₀O

Propane, 2-methoxy-

c598538

708

C₄H₁₀O⁺

1-Butanol cation

butanol1+

709

C₂H₅SC₂H₅

Diethyl sulfide

etset

710

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

711

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

712

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

713

FNO₃

Fluorine nitrate

fno3

714

TiCl₄

Titanium tetrachloride

ticl4

715

ClO₄^-

perchlorate anion

clo4-

716

BF₄^-

tetrafluoroboron anion

bf4-

717

ClFO₃

Perchloryl fluoride

clfo3

718

SO₂Cl₂

Sulfuryl chloride

so2cl2

719

F₃NO

Nitrogen trifluoride oxide

f3no

720

F₃PO

Phosphoryl fluoride

pf3o

721

Cl₃PO

Phosphoryl chloride

pcl3o

722

CF₄

Carbon tetrafluoride

cf4

723

SiF₄

Silicon tetrafluoride

sif4

724

CFCl₃

Trichloromonofluoromethane

cfcl3

725

CCl₄

Carbon tetrachloride

ccl4

726

CCl₄⁺

Carbon tetrachloride cation

ccl4+

727

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

728

SiCl₄

Silane, tetrachloro-

sicl4

729

CF₃I

trifluoroiodomethane

cf3i

730

CBrCl₃

Methane, bromotrichloro-

cbrcl3

731

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

732

GeCl₄

Germanium Tetrachloride

gecl4

733

CCl₃I

trichloroiodomethane

ccl3i

734

CFClBrI

fluorochlorobromoiodomethane

cfclbri

735

CF₂I₂

difluorodiiodomethane

cf2i2

736

CCl₂I₂

dichlorodiiodomethane

ccl2i2

737

CBr₃I

tribromoiododmethane

cbr3i

738

CI₄

tetraiodomethane

ci4

739

SiI₄

silicon tetraiodide

sii4

740

C₂HF₃

Trifluoroethylene

c2hf3

741

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

742

CHClCCl₂

Trichloroethylene

chclccl2

743

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

744

HSO₃F

Fluorosulfonic acid

hso3f

745

CHClCCHCl

1,3-dichloroallene

chclcchcl

746

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

747

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

748

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

749

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

750

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

751

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

752

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

753

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

754

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

755

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

756

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

757

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

758

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

759

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

760

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

761

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

762

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

763

CH₃CClCHCH₃

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

bute2cl2e

764

CH₃CClCHCH₃

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

bute2cl2z

765

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

766

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

767

C₄H₉F

1-fluorobutane

butaf1

768

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

769

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

770

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

771

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

772

XeF₄

Xenon tetrafluoride

xef4

773

C₆H₄

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

c6h4e

774

C₆H₄

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

c6h4z

775

C₆H₄

Benzyne

benzyne

776

C₆H₅

phenyl

777

C₆H₆

2,4-Hexadiyne

hexadiyne

778

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

779

C₆H₆

Benzene

benzene

780

C₆H₆⁺

Benzene cation

c6h6+

781

C₆H₈

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

c821078

782

C₆H₈

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

hexatri135

783

C₆H₈

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

hetr234c

784

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

785

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

786

C₆H₈

3-Methylenecyclopentene

c930267

787

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

788

C₆H₈

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

c30830207

789

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

790

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

791

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

792

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

793

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

794

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

795

C₆H₁₀

1-Hexyne

hexyne1

796

C₆H₁₀

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

hexdi24ee

797

C₆H₁₀

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

hexdi24ez

798

C₆H₁₀

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

hexdi24zz

799

C₆H₁₀

2-Hexyne

c764352

800

C₆H₁₀

cyclohexene

801

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

802

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

803

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

804

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

805

C₆H₁₂

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

dmcb12t

806

C₆H₁₂

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

dmcb13t

807

C₆H₁₂

(E)-2-Hexene

e2hexene

808

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

809

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

810

C₆H₁₂

(Z)-hex-2-ene

z2hexene

811

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

812

C₆H₁₂

3-methylenepentane

c760214

813

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

814

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

815

C₆H₁₂

Cyclohexane

cyclohexane

816

C₆H₁₂

Cyclopentane, methyl-

c96377

817

C₆H₁₂

Ethylcyclobutane

c4806615

818

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

819

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

820

C₆H₁₄

Hexane

hexane

821

C₆H₁₄

Pentane, 2-methyl-

penta2

822

C₆H₁₄

Pentane, 3-methyl-

penta3

823

C₄N₂

2-Butynedinitrile

c4n2

824

C₂H₂N₄

sym-tetrazine

ttz

825

C₃H₃N₃

1,3,5-Triazine

triazine135

826

CH₃N₅

5-Aminotetrazole

c4418615

827

C₄H₄N₂

1,3-Diazine

diazine13

828

C₄H₄N₂

Pyrazine

pyrazine

829

C₄H₄N₂

Pyridazine

pyridazine

830

C₄H₄N₂

Succinonitrile

c110612

831

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

832

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

833

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

834

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

835

C₅H₅N

E-2,4-pentadienenitrile

bdcn

836

C₅H₅N

Pyridine

pyridine

837

B₃N₃H₆

borazine

838

C₆H₆

Fulvene

fulvene

839

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

840

C₅H₇N

(E)-2-Pentenenitrile

c26294984

841

C₅H₇N

(E)-3-Pentenenitrile

c16529661

842

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

843

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

844

C₅H₇N

Cyclobutanecarbonitrile

c4426113

845

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

846

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

847

C₅H₉N

Pentanenitrile

c110598

848

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

849

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

850

C₅H₁₁N

Cyclopentanamine

cypentam

851

C₅H₁₁N

Piperidine

piper

852

C₄H₁₂N₂

1,2-Butanediamine

c4426486

853

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

854

Li₂CO₃

Lithium Carbonate

li2co3

855

C₂O₄^--

oxalate anion

c2o4

856

C₂H₃NO₃

Oxamic acid

oxamic

857

C₄H₄O₂

2(5H)-Furanone

furanone

858

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

859

C₂H₄N₂O₂

Oxalamide

oxalamide

860

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

861

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

862

C₂H₄O₄

Formic acid dimer

fadimer

863

C₄H₅NO

3-Methylisoxazole

isox3m

864

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

865

C₄H₅NS

4-Methylthiazole

c693958

866

C₅H₆O

2-methylfuran

furan2m

867

C₅H₆S

Thiophene, 2-methyl-

c554143

868

C₅H₆S

Thiophene, 3-methyl-

c616444

869

C₄H₆O₂

2,3-Butanedione

c431038

870

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

871

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

872

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

873

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

874

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

875

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

876

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

877

C₄H₆OS

Vinyl sulfoxide

c1115157

878

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

879

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

880

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

881

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

882

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

883

C₄H₇NO

2-Pyrrolidinone

c616455

884

C₄H₇NO

Ethoxyacetonitrile

etoaccn

885

C₄H₇NO

Methacrylamide

c79390

886

C₄H₇NO

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

c1120645

887

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

888

C₃H₇ONO

Propyl nitrite

prono

889

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

890

CH₃CH(NH₂)COOH

Alanine

alanine

891

CH₃NHCH₂COOH

Sarcosine

sarcosine

892

NH₂CH₂CH₂COOH

β–alanine

betaalanine

893

NH₂COOC₂H₅

Urethane

urethane

894

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

895

C₅H₈O

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

c1487156

896

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

897

NH₂CONHC₂H₅

Urea, ethyl-

c625525

898

C₄H₈O₂

1,3-Dioxane

dioxan13

899

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

900

C₄H₈O₂

1,4-Dioxane

dioxan14

901

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

902

C₄H₈OS

s-Ethyl thioacetate

c625605

903

C₃H₈O₃

1,2,3-Propanetriol

glycerin

904

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

905

C₄H₉NO

Butanamide

c541355

906

C₄H₉NO

Propanamide, 2-methyl-

c563837

907

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

908

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

909

C₅H₁₀O

2-Pentanone

mpk

910

C₅H₁₀O

Cyclopentanol

c96413

911

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

912

C₅H₁₀O

Pentanal

pal

913

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

914

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

915

C₅H₁₀S

Cyclopentanethiol

c1679078

916

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

917

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

918

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

919

C₄H₁₀O₂

1,3-Butanediol

budiol13

920

C₄H₁₀O₂

1,4-Butanediol

budiol14

921

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

922

C₄H₁₀OS

Diethyl sulfoxide

c70291

923

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

924

C₄H₁₁NO

Diethylhydroxylamine

c3710847

925

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

926

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

927

C₅H₁₂O

1-Pentanol

pentanol1

928

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

929

C₅H₁₂O

2-Pentanol

peol2

930

C₅H₁₂O

3-Pentanol

pentan3ol

931

C₅H₁₂O

Butane, 1-methoxy-

meobu

932

C₅H₁₂O

Propane, 1-ethoxy-

proet

933

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

934

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

935

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

936

C₅H₁₂S

1-Pentanethiol

c110667

937

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

938

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

939

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

940

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

941

C₅H₁₂S

Ethyl propyl sulfide

c4110503

942

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

943

C₅H₁₂S

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

c6163640

944

CF₃CN

Acetonitrile, trifluoro-

cf3cn

945

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

946

B₂F₄

Diboron tetrafluoride

b2f4

947

C₂F₄

Tetrafluoroethylene

c2f4

948

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

949

C₂FCl₃

fluorotrichloroethene

c2fcl3

950

C₂Cl₄

Tetrachloroethylene

c2cl4

951

PF₅

Phosphorus pentafluoride

pf5

952

AsF₅

Arsenic pentafluoride

asf5

953

PCl₅

Phosphorus pentachloride

pcl5

954

SbCl₅

Antimony pentachloride

sbcl5

955

BrF₅

bromine pentafluoride

brf5

956

ClF₅

chlorinepentafluoride

clf5

957

IF₅

pentafluoroiodine

if5

958

CF₃CHO

trifluoroacetaldehyde

cf3cho

959

CCl₃CHO

trichloroacetaldehyde

ccl3cho

960

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

961

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

962

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

963

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

964

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

965

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

966

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

967

C₄H₈Cl₂

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

c2211678

968

C₄H₈Cl₂

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

c4028562

969

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

970

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

971

C₆H₅CH₂

benzyl radical

benzyl

972

C₆H₅CH₃

toluene

973

C₇H₈

cycloheptatriene

cht

974

C₇H₈

Norbornadiene

norbor

975

C₇H₈

Quadricyclane

qucy

976

C₇H₁₂

Norbornane

nor

977

C₇H₁₆

2-methylhexane

2mhex

978

C₇H₁₆

3-methylhexane

hex3m

979

C₇H₁₆

heptane

980

C₆H₇N

2-Methylpyridine

981

C₆H₅NH₂

aniline

982

C₆H₁₃N

2-Methylpiperidine

pip2m

983

C₆H₁₃N

cyclohexanamine

cham

984

C₆H₁₅N

triethylamine

tea

985

N₂O₅

Dinitrogen pentoxide

n2o5

986

C₄H₂O₃

Maleic Anhydride

malan

987

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

988

C₅H₄O₂

furfural

989

C₆H₅O

phenoxy radical

phenoxy

990

C₅H₅NO

2(1H)-Pyridinone

c72762006

991

C₅H₅NO

2(3H)-Pyridinone

c9000048

992

C₅H₅NO

2(5H)-Pyridinone

c9000037

993

C₅H₅NO

2-Pyridinol

c109104

994

C₅H₅NO

3(2H)-Pyridinone

c9000004

995

C₅H₅NO

3(4H)-Pyridinone

c9000026

996

C₅H₅NO

3(6H)-Pyridinone

c9000015

997

C₅H₅NO

3-Pyridinol

c109002

998

C₅H₅NO

4(1H)-Pryidinone

c9000060

999

C₅H₅NO

4(3H)-Pryidinone

c9000059

1000

C₅H₅NO

4-Pyridinol

c626642

1001

C₆H₅OH

phenol

1002

C₆H₆O

2,4-Cyclohexadienone

c24599573

1003

C₆H₅SH

Benzenethiol

phsh

1004

HO₂CCHNH₂CH₂OH

Serine

serine

1005

C₄H₈O₂S

Sulfolane

sulfolane

1006

CH(C₂H₃)₃

trivinyl methane

tvm

1007

C₆H₁₀O

cyclohexanone

chexo

1008

C₆H₁₂O

hexanal

c6h12o

1009

C₃H₇OC₃H₇

di-n-propyl ether

propr

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

C₈H₆

Pentalene

pentalene

1020

C₆H₅CHCH₂

Styrene

styrene

1021

C₈H₈

cubane

1022

C₈H₈

cyclooctatetraene

cot

1023

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1024

CH₃C₆H₄CH₃

meta-xylene

mxylene

1025

CH₃C₆H₄CH₃

paraxylene

pxylene

1026

C₈H₁₆

cyclooctane

cyclooct

1027

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1028

C₈H₁₈

Octane

c8h18

1029

C₆H₅CN

phenyl cyanide

phcn

1030

C₆H₁₂N₂

Triethylenediamine

ted

1031

C₄O₄^--

squarate dianion

c4o4--

1032

S₈

Octasulfur

1033

C₆H₄O₂

parabenzoquinone

pbq

1034

C₄H₄N₂O₂

Uracil

uracil

1035

C₆H₅OCH₃

Anisole

anisole

1036

C₅H₉NO₂

Proline

proline

1037

C₆H₁₂O₂

Methyl pivalate

c598981

1038

C₆H₁₂O₂

Hexanoic acid

hexa

1039

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1040

CF₂ClCF₂Cl

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

cf2clcf2cl

1041

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1042

CF₂ClCFCl₂

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

cf2clcfcl2

1043

CF₃CCl₃

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

cf3ccl3

1044

C₂F₆

hexafluoroethane

c2f6

1045

IF₇

Iodine heptafluoride

if7

1046

C₆H₄F₂

metadifluorobenzene

mdfb

1047

C₆H₄F₂

orthodifluorobenzene

odfb

1048

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1049

C₉H₈

Indene

indene

1050

C₉H₁₂

n-propyl benzene

prbz

1051

C₅H₄N₄

purine

1052

C₈H₇N

Indole

indole

1053

C₃H₃N₃O₃

cyanuric acid

cyanuric

1054

C₆H₅NO₂

Nitrobenzene

c6h5no2

1055

C₆H₅COOH

benzoic acid

benzo

1056

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1057

C₁₀H₁₆

adamantane

1058

C₆N₄

Tetracyanoethylene

tcne

1059

C₁₀H₂₂

Decane

decane

1060

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1061

C₃F₈

perfluoropropane

c3f8

1062

Fe(CO)₅

Iron pentacarbonyl

ipc

1063

Fe(C₅H₅)₂

ferrocene

fecp2

1064

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1065

C₁₂H₈

Acenaphthylene

acenaph

1066

C₁₂H₁₀

biphenyl

1067

C₁₂H₁₀

Heptalene

heptalene

1068

C₆H₁₂O₆

Inositol

inositol

1069

C₆F₆

hexafluorobenzene

c6f6

1070

C₁₃H₁₀

Fluorene

fluorene

1071

C₁₄H₁₀

Anthracene

anth

1072

C₁₄H₁₀

Phenanthrene

phenanthrene

1073

C₁₂H₁₀N₂

azobenzene

1074

C₁₆H₁₀

Pyrene

pyrene

1075

C₁₈H₁₂

Tetracene

tetracene

1076

C₁₉H₁₆

Triphenylmethane

tpm

1077

C₂₄H₁₂

Coronene

coronene

1078

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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