CCCBDB List of Species with completed calculations

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List of which calculations are completed at QCISD(T)=FULL /6-31+G**

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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 anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH	Lithium Hydride	¹Σ	C_∞v
14	LiH⁺	lithium hydride cation	²Σ	C_∞v
15	KH	Potassium hydride	¹Σ	C_∞v
16	BeH	beryllium monohydride	²Σ	C_∞v
17	MgH	magnesium monohydride	²Σ	C_∞v
18	TiH	Titanium monohydride	⁴Φ	C_∞v
19	ZnH⁺	Zinc, protonated
20	BeH₂⁺	Beryllium dihydride cation
21	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
22	Al	Aluminum atom	²P	K_h
23	Al^-	Aluminum atom anion	³P	K_h
24	Al^-	Aluminum atom anion	¹D	K_h
25	Al⁺	Aluminum atom cation	¹S	K_h
26	Sc	Scandium atom	²D	K_h
27	Sc⁺	Scandium cation	³D	K_h
28	Ga	Gallium atom	²P
29	Ga^-	Gallium atom anion	³P	O_h
30	Ga⁺	Gallium atom cation	¹S
31	BH	Boron monohydride	¹Σ	C_∞v
32	BH	Boron monohydride	³Π	C_∞v
33	ScH	Scandium monohydride	¹Σ	C_∞v
34	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
35	GaH	Gallium monohydride	¹Σ	C_∞v
36	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
37	BH₃⁺	boron trihydride cation	²B₂	C_2v
38	BH₃⁺	boron trihydride cation		C_2v
39	AlH₃	aluminum trihydride	¹A₁^'	D_3h
40	AlH₃^-	aluminum trihydride anion		C_3v
41	ScH₃	Scandium trihydride	¹A₁^'	D_3h
42	ScH₃	Scandium trihydride	¹A₁	C_3v
43	BH₄	borohydride	²B₂	C_2v
44	BH₄^-	borohydride anion	¹A₁	T_d
45	C	Carbon atom	³P₀	K_h
46	C^-	Carbon atom anion	⁴S	K_h
47	C^-	Carbon atom anion	²D	K_h
48	Si^-	Silicon atom anion	⁴S	K_h
49	Ge	Germanium atom	³P	K_h
50	Ge^-	Germanium anion	⁴S	K_h
51	Ge⁺	Germanium cation	²P	K_h
52	CH	Methylidyne	²Π_1/2	C_∞v
53	SiH	Silylidyne	²Π	C_∞v
54	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
55	GeH	germylidene	²Π	C_∞v
56	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
57	CH₂	Methylene	³B₁	C_2v
58	CH₂	Methylene	³Σ_G	D_∞h
59	CH₂	Methylene	¹A₁	C_2v
60	CH₂^-	methylene anion	²B₁	C_2v
61	CH₂⁺	methylene cation	²A₁	C_2v
62	CH₂⁺	methylene cation	²Π	D_∞h
63	GeH₂	germylene	¹A₁	C_2v
64	CH₃	Methyl radical	²A₁	D_3h
65	CH₃^-	methyl anion	¹A₁	C_3v
66	CH₃⁺	methyl cation	¹A₁^'	D_3h
67	SiH₃	Silyl radical	²A₁	C_3v
68	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
69	GeH₃	Germyl radical	²A₁	C_3v
70	GeH₃⁺	germyl cation	¹A₁^'	D_3h
71	CH₄	Methane	¹A₁	T_d
72	CH₄^-	Methane anion	²A₁	T_d
73	SiH₂D₂	silane-d2
74	SiH₄	Silane	¹A₁	T_d
75	GeH₄	Germane	¹A₁	T_d
76	SiH₅⁺	Silane, protonated
77	N	Nitrogen atom	⁴S	K_h
78	P	Phosphorus atom	⁴S	K_h
79	V	Vanadium atom	⁴F	K_h
80	V⁺	Vanadium atom cation	⁵D	K_h
81	As	Arsenic atomic	⁴S	K_h
82	As^-	Arsenic anion	³P	K_h
83	As⁺	Arsenic cation	³P	K_h
84	PH	phosphorus monohydride	³Σ^-	C_∞v
85	AsH	Arsenic monohydride	³Σ	C_∞v
86	NH₂	Amino radical	²B₁	C_2v
87	NH₂⁺	Amino cation	³B₁	C_2v
88	NH₂⁺	Amino cation	¹A₁	C_2v
89	NH₃	Ammonia	¹A₁	C_3v
90	NH₃^-	Ammonia anion	²A₁	C_3v
91	NH₃⁺	ammonia cation	²A₂^"	D_3h
92	PH₃	Phosphine	¹A₁	C_3v
93	PH₃⁺	Phosphine cation	²A₁	C_3v
94	AsH₃	Arsine	¹A₁	C_3v
95	AsH₃⁺	Arsine cation	²A₁	C_3v
96	AsH₄⁺	Arsonium
97	NH₄	Ammonium radical
98	NH₄⁺	ammonium cation	¹A₁	T_d
99	PH₄	Phosphoranyl radical
100	PH₄⁺	phosphonium cation
101	O	Oxygen atom	³S	K_h
102	S	Sulfur atom	³P	K_h
103	S	Sulfur atom
104	S^-	Sulfur atom anion	²P	K_h
105	S⁺	Sulfur atom cation	⁴S	K_h
106	Se	Selenium atom	³P	K_h
107	Se^-	Selenium atom anion	²P	K_h
108	Se⁺	Selenium atom cation	⁴S	K_h
109	OH	Hydroxyl radical	²Π	C_∞v
110	OH^-	hydroxide anion	¹Σ	C_∞v
111	OH⁺	hydoxyl cation	³Σ	C_∞v
112	HS	Mercapto radical	²Π	C_∞v
113	HS^-	mercapto anion	¹Σ	C_∞v
114	HS⁺	sulfur monohydride cation	³Σ	C_∞v
115	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
116	HSe	Selenium monohydride	²Π	C_∞v
117	HSe^-	selenium monohydride anion	¹Σ	C_∞v
118	HSe⁺	selenium monohydride cation	³Σ	C_∞v
119	H₂O	Water	¹A₁	C_2v
120	H₂O^-	water anion	²A₁	C_2v
121	H₂O^-	water anion	²A^'	C_s
122	H₂O⁺	water cation	²B₁	C_2v
123	HDO	Water-d1	¹A₁	C_2v
124	H₂S	Hydrogen sulfide	¹A₁	C_2v
125	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
126	H₂Se	Hydrogen selenide	¹A₁	C_2v
127	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
128	H₃O⁺	hydronium cation	¹A₁	C_3v
129	H₃S⁺	Sulfonium cation	¹A₁	C_3v
130	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
131	F	Fluorine atom	²P	K_h
132	F^-	Fluorine atom anion	¹S	K_h
133	F⁺	Fluorine atom cation	³S	K_h
134	F⁺	Fluorine atom cation	¹D	K_h
135	Cl	Chlorine atom	²P	K_h
136	Cl^-	Chlorine atom anion	¹S	K_h
137	Cl⁺	Chlorine atom cation	³P	K_h
138	Cl⁺	Chlorine atom cation	¹D	K_h
139	Br	Bromine atom	²P	K_h
140	Br^-	Bromine atom anion	¹S	K_h
141	Br⁺	Bromine atom cation	³P	K_h
142	HF	Hydrogen fluoride	¹Σ	C_∞v
143	HF^-	hydrogen fluoride anion	²Σ	C_∞v
144	HF⁺	hydrogen fluoride cation	²Π	C_∞v
145	HCl	Hydrogen chloride	¹Σ	C_∞v
146	HCl^-	hydrogen chloride anion	²Σ	C_∞v
147	HCl⁺	hydrogen chloride cation	²Π	C_∞v
148	HBr	hydrogen bromide	¹Σ	C_∞v
149	HBr^-	hydrogen bromide anion	²Σ	C_∞v
150	HBr⁺	hydrogen bromide cation	²Π	C_∞v
151	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
152	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
153	Ne	Neon atom	¹S	K_h
154	Ne	Neon atom
155	Kr	Krypton atom	¹S	K_h
156	Kr⁺	Krypton cation	²P	K_h
157	HeLi⁺	Helium Lithium cation
158	NeH	neon hydrogen	²Σ	C_∞v
159	ArH⁺	Argon hydride cation	¹Σ	C_∞v
160	KrH⁺	Protonated Krypton	¹Σ	C_∞v
161	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
162	NaLi	lithium sodium	¹Σ	C_∞v
163	Na₂	Sodium diatomic	¹Σ_g	D_∞h
164	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
165	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
166	NaK⁺	Sodium Potassium diatomic cation		1
167	BeMg	Beryllium Magnesium	¹Σ	C_∞v
168	LiB	Lithium boride	³Π	C_∞v
169	LiAl	Lithium Aluminum
170	NaAl	Sodium aluminum	¹Σ	C_∞v
171	BeB	Beryllium monoboride	²Π	C_∞v
172	B₂	Boron diatomic	¹Σ_g	D_∞h
173	B₂⁺	Boron diatomic cation	²Π	D_∞h
174	BAl	Boron Aluminum	³Σ	C_∞v
175	BGa	Boron Gallium	³Σ	C_∞v
176	AlGa	Aluminum Gallium	³Σ	C_∞v
177	AlGa	Aluminum Gallium	¹Σ	C_∞v
178	Ga₂	Gallium diatomic	³P_iu
179	HBBH	Diborane(2)	³Σ_G	D_∞h
180	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
181	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
182	B₂H₆	Diborane	¹A_g	D_2h
183	B₂H₆⁺	Diborane cation
184	Ga₂H₆	digallane	¹A_G	D_2h
185	BeC	Beryllium Carbide	³Σ^-	C_∞v
186	BeC	Beryllium Carbide
187	CaC	Calcium monocarbide
188	AlC	Aluminum carbide	⁴Σ	C_∞v
189	BSi	Boron silicide	⁴Σ	C_∞v
190	BSi	Boron silicide	²Σ	C_∞v
191	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
192	C₂	Carbon diatomic	³Σ_g^-
193	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
194	GeC	Germanium monocarbide	¹Σ	C_∞v
195	SiGe	Silicon Germanium
196	C₂H	Ethynyl radical	²Σ	C_∞v
197	C₂H^-	Ethynyl anion	¹Σ	C_∞v
198	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
199	C₂H₂⁺	acetylene cation
200	H₂CC^-	vinylidene anion
201	HCCH^-	acetylene anion
202	HCCH^-	acetylene anion
203	Si₂H₂	disilyne
204	Si₂H₂	disilyne
205	Si₂H₂	disilyne
206	Si₂H₂	disilyne
207	CH₃Li	methyl lithium	¹A₁	C_3v
208	CH₂BH	methyleneborane	¹A₁	C_2v
209	C₂H₃	vinyl	²A^'	C_s
210	C₂H₃^-	vinyl anion	¹A^'	C_s
211	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
212	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
213	C₂H₄^-	Ethylene anion	²A_g	C_2h
214	C₂H₄⁺	Ethylene cation	²B₃	D₂
215	Si₂H₄	Disilene
216	Si₂H₄	Disilene
217	Si₂H₄	Disilene
218	CH₃BH₂	methylborane	¹A^'	C_s
219	C₂H₅	Ethyl radical	²A^'	C_s
220	C₂H₆	Ethane	¹A_1g	D_3d
221	CH₃SiH₃	methyl silane	¹A₁	C₃
222	Si₂H₆	disilane	¹E_u	D_3d
223	LiN	Lithium Nitride	³Σ	C_∞v
224	LiP	Lithium monophosphide
225	LiP	Lithium monophosphide
226	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
227	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
228	MgN	Magnesium Nitride
229	MgN	Magnesium Nitride
230	BP	Boron monophosphide	³Π	C_∞v
231	BP	Boron monophosphide	¹Σ	C_∞v
232	AlP	Aluminum monophosphide	³Σ	C_∞v
233	AlP	Aluminum monophosphide	³Π	C_∞v
234	AlP	Aluminum monophosphide	¹Σ	C_∞v
235	GaP	Gallium monophosphide	³Σ	C_∞v
236	GaP	Gallium monophosphide	¹Σ	C_∞v
237	GaAs	Gallium arsenide	³Π
238	GaAs	Gallium arsenide	¹Σ
239	BN	boron nitride	³Π	C_∞v
240	BN	boron nitride	¹Σ	C_∞v
241	CN	Cyano radical	²Σ	C_∞v
242	CN^-	cyanide anion	¹Σ	C_∞v
243	SiP	Silicon monophosphide	²Π	C_∞v
244	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
245	N₂	Nitrogen diatomic
246	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
247	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
248	PN	Phosphorus mononitride	¹Σ	C_∞v
249	HCN	Hydrogen cyanide	¹Σ	C_∞v
250	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
251	HNC⁺	hydrogen isocyanide cation
252	HCP⁺	Phosphaethyne cation
253	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
254	LiNH₂	lithium amide
255	HBNH	Boranimine	¹Σ	C_∞v
256	H₂NN	Isodiazene
257	N₂H₂	(E)-diazene	¹A_g	C_2h
258	N₂H₂	(Z)-Diazene	¹A₁	C_2v
259	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
260	CH₂NH	Methanimine	¹A^'	C_s
261	CH₂NH⁺	Methanimine cation
262	CHNH₂	aminomethylene
263	CHNH₂⁺	Aminocarbene cation
264	BH₂NH₂	Boranamine
265	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
266	N₂H₄	Hydrazine	¹A	C₂
267	N₂H₄⁺	hydrazine cation	²A_G	C_2h
268	CH₃NH₂	methyl amine	¹A^'	C_s
269	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
270	SiH₃NH₂	Silane, amino
271	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
272	BH₃PH₃	borane phosphine
273	BH₃NH₃	borane ammonia	¹A₁	C_3v
274	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
275	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
276	N₂H₇⁺	ammonia ammonium dimer
277	LiO	lithium oxide	²Σ	C_∞v
278	LiS	Lithium monosulfide	²Π	C_∞v
279	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
280	NaO	sodium monoxide	²Σ	C_∞v
281	KO	Potassium monoxide	²Σ	C_∞v
282	KO⁺	Potassium monoxide cation	³Σ	C_∞v
283	NaS	Sodium sulfide	²Π	C_∞v
284	LiSe	Lithium monoselenide
285	CaS	Calcium sulfide	¹Σ	C_∞v
286	BO	boron monoxide	²Σ	C_∞v
287	ScO	Scandium monoxide	²Σ	C_∞v
288	GaO	Gallium monoxide	²Σ	C_∞v
289	GaS	Gallium monosulfide
290	CO	Carbon monoxide	¹Σ	C_∞v
291	CO^-	carbon monoxide anion	²Π	C_∞v
292	CO⁺	carbon monoxide cation	²Σ	C_∞v
293	SiO	Silicon monoxide	¹Σ	C_∞v
294	SiS	silicon monosulfide	¹Σ	C_∞v
295	TiO	Titanium monoxide	³Δ	C_∞v
296	CSe	Carbon monoselenide	¹Σ	C_∞v
297	GeO	Germanium monoxide	¹Σ	C_∞v
298	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
299	GeS	Germanium monosulfide	¹Σ	C_∞v
300	SiSe	Silicon Monoselenide
301	SiSe⁺	Silicon Monoselenide cation
302	GeSe	Germanium monoselenide
303	NO	Nitric oxide	²Π	C_∞v
304	NO^-	nitric oxide anion	³Σ	C_∞v
305	NO⁺	nitric oxide cation	¹Σ	C_∞v
306	NS	Mononitrogen monosulfide	²Π	C_∞v
307	PO	Phosphorus monoxide	²Π	C_∞v
308	PS	phosphorus sulfide	²Σ	C_∞v
309	VO	Vanadium monoxide	⁴Σ^-
310	NSe	Nitrogen monoselenide	²Π	C_∞v
311	AsS	Arsenic monosulfide	²Π	C_∞v
312	PSe	Phosphorus monoselenide	²Π	C_∞v
313	AsSe	Arsenic monoselenide	²Π	C_∞v
314	O₂	Oxygen diatomic	³Σ_g	D_∞h
315	O₂^-	oxygen diatomic anion	²Π	D_∞h
316	O₂^--	dioxygen dianion
317	SO	Sulfur monoxide	³Σ	C_∞v
318	SO	Sulfur monoxide	¹Σ	C_∞v
319	SO⁺	sulfur monoxide cation	²Π	C_∞v
320	S₂	Sulfur diatomic	³Σ_g	D_∞h
321	SeO	Selenium monoxide	³Σ	C_∞v
322	Se₂	Selenium diatomic	³Σ_g	D_∞h
323	LiOH	lithium hydroxide	¹Σ	C_∞v
324	KOH	Potassium hydroxide	¹Σ	C_∞v
325	BeOH	beryllium monohydroxide	²A^'	C_s
326	BeOH	beryllium monohydroxide	²Σ	C_∞v
327	HBO	Boron hydride oxide	¹Σ	C_∞v
328	HBS	hydrogen boron sulfide	¹Σ	C_∞v
329	COH	Hydroxymethylidyne
330	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
331	HCO	Formyl radical	²A^'	C_s
332	HCO^-	formyl anion	¹A^'	C_s
333	HCO⁺	Formyl cation	¹Σ	C_∞v
334	HNO	Nitrosyl hydride	¹A^'	C_s
335	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
336	NOH	Hydroxyimidogen	³A^"	C_s
337	NOH⁺	O-protonated nitric oxide	²A^'	C_s
338	HO₂	Hydroperoxy radical	²A^"	C_s
339	HO₂⁺	Hydroperoxy cation	³A^"	C_s
340	HSO⁺	Sulfur Monoxide, S-protonated
341	SOH	Sulfur Hydroxide
342	SOH⁺	Sulfur Monoxide, protonated
343	H₂CO^-	formaldehyde anion	²A^'	C_s
344	H₂CO^-	formaldehyde anion
345	H₂CO⁺	formaldehyde cation	²B₂	C_2v
346	H₂CS	Thioformaldehyde	¹A₁	C_2v
347	H₂CS^-	thioformaldehyde anion
348	H₂CS^-	thioformaldehyde anion
349	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
350	H₂CSe	Selenoformaldehyde
351	H₂NO	nitroxide	²B₁	C_2v
352	H₂NO	nitroxide	²A^'	C_s
353	H₂O₂	Hydrogen peroxide	¹A	C₂
354	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
355	H₂OO	water oxide
356	HOSH	hydrogen thioperoxide
357	H₂S₂	Disulfane	¹A	C₂
358	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
359	H₂Se₂	hydrogen diselenide
360	CH₂OH	Hydroxymethyl radical	²A	C₁
361	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
362	CH₃O^-	methoxy anion	¹A₁	C_3v
363	CH₃O⁺	Methoxy cation	³A₁	C_3v
364	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
365	NH₂OH	hydroxylamine	¹A^'	C_s
366	NH₂OH⁺	Hydroxylamine cation
367	NH₂SH	Thiohydroxylamine
368	NH₂SH	Thiohydroxylamine
369	NH₃S	sulfidoazane
370	CH₃OH	Methyl alcohol	¹A^'	C_s
371	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
372	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
373	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
374	CH₃SH	Methanethiol	¹A^'	C_s
375	CH₃SH⁺	Methanethiol cation	²A^"	C_s
376	SiH₃OH	silanol
377	NH₂OH₂⁺	protonated hydroxylamine
378	NH₃OH⁺	N-protonated hydroxylamine
379	H₂OH₂O	water dimer	¹A^'	C_s
380	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
381	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
382	LiF	lithium fluoride	¹Σ	C_∞v
383	LiCl	lithium chloride	¹Σ	C_∞v
384	NaF	sodium fluoride	¹Σ	C_∞v
385	NaF⁺	sodium fluoride cation	²Σ	C_∞v
386	NaCl	Sodium Chloride	¹Σ	C_∞v
387	NaCl⁺	sodium chloride cation	²Π	C_∞v
388	LiBr	Lithium Bromide	¹Σ	C_∞v
389	LiF⁺	lithium fluoride cation	²Π	C_∞v
390	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
391	TiCl	Titanium Monochloride	⁴Σ	C_∞v
392	ZnF	Zinc monofluoride	²Σ	C_∞v
393	CaBr	Calcium monobromide
394	BF	Boron monofluoride	¹Σ	C_∞v
395	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
396	ScF	Scandium monofluoride	¹Σ	C_∞v
397	GaF	Gallium monofluoride	¹Σ	C_∞v
398	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
399	AlBr	Aluminum monobromide
400	GaCl	Gallium monochloride	¹Σ_G	C_∞v
401	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
402	GaBr	Gallium monobromide
403	CF	Fluoromethylidyne	²Π	C_∞v
404	SiF	silicon monofluoride	²Π	C_∞v
405	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
406	SiCl	Clorosilylidyne	²Π	C_∞v
407	CBr	Carbon monobromide	²Π	C_∞v
408	GeF	Germanium monofluoride	²Π	C_∞v
409	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
410	GeCl	Germanium monochloride	²Π	C_∞v
411	GeCl⁺	Germanium monochloride cation
412	SiBr	Silicon monobromide	²Π	C_∞v
413	SiBr⁺	Silicon monobromide cation
414	NCl	nitrogen monochloride	³Σ	C_∞v
415	AsF	Arsenic monofluoride	³Σ	C_∞v
416	AsCl	Arsenic monochloride	³Σ	C_∞v
417	PBr	Phosphorus monobromide
418	FO	Oxygen monofluoride	²Π	C_∞v
419	ClO	Monochlorine monoxide	²Π	C_∞v
420	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
421	SF	Monosulfur monofluoride	²Π	C_∞v
422	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
423	SCl	sulfur monochloride	²Π	C_∞v
424	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
425	BrO	Bromine monoxide	²Π	C_∞v
426	BrO⁺	Bromine monoxide cation
427	SeF	Selenium monofluoride	²Π	C_∞v
428	SBr	Sulfur monobromide radical
429	SBr⁺	Sulfur monobromide cation
430	SeCl	Selenium monochloride	²Π	C_∞v
431	SeBr	Selenium monobromide
432	BrCl	Bromine monochloride	¹Σ	C_∞v
433	F₂	Fluorine diatomic	¹Σ_g	D_∞h
434	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
435	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
436	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
437	ClF⁺	clorine monofluoride cation	²Π	C_∞v
438	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
439	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
440	BrF	Bromine monofluoride	¹Σ	C_∞v
441	Br₂	Bromine diatomic	¹Σ_g	D_∞h
442	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
443	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
444	HCF	Fluoromethylene	¹A^'	C_s
445	HCF	Fluoromethylene	³A^"	C_s
446	HSiF	fluorosilylene
447	HSiCl	Chlorosilylene
448	HSiBr	monobromosilylene
449	HOF	Hypofluorous acid	¹A^'	C_s
450	HOCl	hypochlorous acid	¹A^'	C_s
451	HOCl⁺	hypochlorous acid cation
452	F₂H⁺	Fluorine, protonated	¹A^'	C_s
453	ClFH⁺	Chlorine fluoride, F-protonated
454	FClH⁺	Chlorine fluoride, Cl-protonated
455	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
456	CH₂Br	bromomethyl radical
457	CH₂F	fluoromethyl radical	²A	C_s
458	CH₂F⁺	fluoromethyl cation
459	CH₂Cl⁺	chloromethyl cation
460	CH₂Cl	chloromethyl radical	²A^'	C_s
461	CH₂Cl	chloromethyl radical	²B₁	C_2v
462	NH₂Cl	chloramine	¹A^'	C_s
463	CH₃F⁺	methyl fluoride cation
464	CH₃F	Methyl fluoride	¹A₁	C_3v
465	CH₃Cl	Methyl chloride	¹A₁	C_3v
466	SiH₃F	monofluorosilane	¹A₁	C_3v
467	SiH₃Cl	chlorosilane	¹A₁	C₁
468	CH₃Br	methyl bromide	¹A₁	C_3v
469	GeH₃F	monofluorogermane
470	GeH₃Cl	monochlorogermane
471	SiH₃Br	bromosilane	¹A₁	C_3v
472	NH₃Cl⁺	protonated monochloroammonia
473	CH₃ClH⁺	methyl chloride, protonated
474	NH₄Cl	Ammonium chloride
475	LiNe⁺	Lithium Neon cation
476	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
477	Ar₂	Argon diatomic	¹S_g	D_∞h
478	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
479	Li₃	Lithium trimer	²B₂	C_2v
480	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
481	C₃	carbon trimer	¹Σ_g	D_∞h
482	C₃	carbon trimer	¹A₁	C_2v
483	C₃⁺	carbon trimer cation	²B₂	C_2v
484	SiC₂	Silicon dicarbide
485	C₃H₃	cyclopropenyl radical	²A^'	C_s
486	C₃H₄	cyclopropene	¹A₁	C_2v
487	CH₂CCH₂	allene	¹A₁	D_2d
488	CH₃CCH	propyne	¹A^'	C_3v
489	C₃H₅	Allyl radical	²A^"	C_s
490	CH₂CHCH₃	Propene	¹A^'	C_s
491	C₃H₇	n-Propyl radical	²A^"	C₁
492	C₃H₇⁺	cyclopropane, protonated
493	CH₃CHCH₃	Isopropyl radical	²A	C₂
494	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
495	C₃H₈	Propane	¹A₁	C_2v
496	Si₃H₈	trisilane
497	LiCN	lithium cyanide	¹Σ	C*V LiCN
498	LiCN	lithium cyanide	¹A^'	C_s
499	NaCN	Sodium Cyanide	¹Σ	C_∞v
500	NaCN	Sodium Cyanide	¹A	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al^-

Aluminum atom anion

¹D

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

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

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

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

Si^-

Silicon atom anion

⁴S

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 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

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

100

PH₄⁺

phosphonium cation

101

Oxygen atom

³S

K_h

102

Sulfur atom

³P

K_h

103

Sulfur atom

104

S^-

Sulfur atom anion

²P

K_h

105

S⁺

Sulfur atom cation

⁴S

K_h

106

Selenium atom

³P

K_h

107

Se^-

Selenium atom anion

²P

K_h

108

Se⁺

Selenium atom cation

⁴S

K_h

109

Hydroxyl radical

²Π

C_∞v

110

OH^-

hydroxide anion

¹Σ

C_∞v

111

OH⁺

hydoxyl cation

³Σ

C_∞v

112

Mercapto radical

²Π

C_∞v

113

HS^-

mercapto anion

¹Σ

C_∞v

114

HS⁺

sulfur monohydride cation

³Σ

C_∞v

115

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

116

HSe

Selenium monohydride

²Π

C_∞v

117

HSe^-

selenium monohydride anion

¹Σ

C_∞v

118

HSe⁺

selenium monohydride cation

³Σ

C_∞v

119

H₂O

Water

¹A₁

C_2v

120

H₂O^-

water anion

²A₁

C_2v

121

H₂O^-

water anion

²A^'

C_s

122

H₂O⁺

water cation

²B₁

C_2v

123

HDO

Water-d1

¹A₁

C_2v

124

H₂S

Hydrogen sulfide

¹A₁

C_2v

125

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

126

H₂Se

Hydrogen selenide

¹A₁

C_2v

127

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

128

H₃O⁺

hydronium cation

¹A₁

C_3v

129

H₃S⁺

Sulfonium cation

¹A₁

C_3v

130

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

131

Fluorine atom

²P

K_h

132

F^-

Fluorine atom anion

¹S

K_h

133

F⁺

Fluorine atom cation

³S

K_h

134

F⁺

Fluorine atom cation

¹D

K_h

135

Chlorine atom

²P

K_h

136

Cl^-

Chlorine atom anion

¹S

K_h

137

Cl⁺

Chlorine atom cation

³P

K_h

138

Cl⁺

Chlorine atom cation

¹D

K_h

139

Bromine atom

²P

K_h

140

Br^-

Bromine atom anion

¹S

K_h

141

Br⁺

Bromine atom cation

³P

K_h

142

Hydrogen fluoride

¹Σ

C_∞v

143

HF^-

hydrogen fluoride anion

²Σ

C_∞v

144

HF⁺

hydrogen fluoride cation

²Π

C_∞v

145

HCl

Hydrogen chloride

¹Σ

C_∞v

146

HCl^-

hydrogen chloride anion

²Σ

C_∞v

147

HCl⁺

hydrogen chloride cation

²Π

C_∞v

148

HBr

hydrogen bromide

¹Σ

C_∞v

149

HBr^-

hydrogen bromide anion

²Σ

C_∞v

150

HBr⁺

hydrogen bromide cation

²Π

C_∞v

151

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

152

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

153

Neon atom

¹S

K_h

154

Neon atom

155

Krypton atom

¹S

K_h

156

Kr⁺

Krypton cation

²P

K_h

157

HeLi⁺

Helium Lithium cation

158

NeH

neon hydrogen

²Σ

C_∞v

159

ArH⁺

Argon hydride cation

¹Σ

C_∞v

160

KrH⁺

Protonated Krypton

¹Σ

C_∞v

161

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

162

NaLi

lithium sodium

¹Σ

C_∞v

163

Na₂

Sodium diatomic

¹Σ_g

D_∞h

164

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

165

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

166

NaK⁺

Sodium Potassium diatomic cation

167

BeMg

Beryllium Magnesium

¹Σ

C_∞v

168

LiB

Lithium boride

³Π

C_∞v

169

LiAl

Lithium Aluminum

170

NaAl

Sodium aluminum

¹Σ

C_∞v

171

BeB

Beryllium monoboride

²Π

C_∞v

172

B₂

Boron diatomic

¹Σ_g

D_∞h

173

B₂⁺

Boron diatomic cation

²Π

D_∞h

174

BAl

Boron Aluminum

³Σ

C_∞v

175

BGa

Boron Gallium

³Σ

C_∞v

176

AlGa

Aluminum Gallium

³Σ

C_∞v

177

AlGa

Aluminum Gallium

¹Σ

C_∞v

178

Ga₂

Gallium diatomic

³P_iu

179

HBBH

Diborane(2)

³Σ_G

D_∞h

180

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

181

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

182

B₂H₆

Diborane

¹A_g

D_2h

183

B₂H₆⁺

Diborane cation

184

Ga₂H₆

digallane

¹A_G

D_2h

185

BeC

Beryllium Carbide

³Σ^-

C_∞v

186

BeC

Beryllium Carbide

187

CaC

Calcium monocarbide

188

AlC

Aluminum carbide

⁴Σ

C_∞v

189

BSi

Boron silicide

⁴Σ

C_∞v

190

BSi

Boron silicide

²Σ

C_∞v

191

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

192

C₂

Carbon diatomic

³Σ_g^-

193

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

194

GeC

Germanium monocarbide

¹Σ

C_∞v

195

SiGe

Silicon Germanium

196

C₂H

Ethynyl radical

²Σ

C_∞v

197

C₂H^-

Ethynyl anion

¹Σ

C_∞v

198

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

199

C₂H₂⁺

acetylene cation

200

H₂CC^-

vinylidene anion

201

HCCH^-

acetylene anion

202

HCCH^-

acetylene anion

203

Si₂H₂

disilyne

204

Si₂H₂

disilyne

205

Si₂H₂

disilyne

206

Si₂H₂

disilyne

207

CH₃Li

methyl lithium

¹A₁

C_3v

208

CH₂BH

methyleneborane

¹A₁

C_2v

209

C₂H₃

vinyl

²A^'

C_s

210

C₂H₃^-

vinyl anion

¹A^'

C_s

211

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

212

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

213

C₂H₄^-

Ethylene anion

²A_g

C_2h

214

C₂H₄⁺

Ethylene cation

²B₃

D₂

215

Si₂H₄

Disilene

216

Si₂H₄

Disilene

217

Si₂H₄

Disilene

218

CH₃BH₂

methylborane

¹A^'

C_s

219

C₂H₅

Ethyl radical

²A^'

C_s

220

C₂H₆

Ethane

¹A_1g

D_3d

221

CH₃SiH₃

methyl silane

¹A₁

C₃

222

Si₂H₆

disilane

¹E_u

D_3d

223

LiN

Lithium Nitride

³Σ

C_∞v

224

LiP

Lithium monophosphide

225

LiP

Lithium monophosphide

226

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

227

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

228

MgN

Magnesium Nitride

229

MgN

Magnesium Nitride

230

Boron monophosphide

³Π

C_∞v

231

Boron monophosphide

¹Σ

C_∞v

232

AlP

Aluminum monophosphide

³Σ

C_∞v

233

AlP

Aluminum monophosphide

³Π

C_∞v

234

AlP

Aluminum monophosphide

¹Σ

C_∞v

235

GaP

Gallium monophosphide

³Σ

C_∞v

236

GaP

Gallium monophosphide

¹Σ

C_∞v

237

GaAs

Gallium arsenide

³Π

238

GaAs

Gallium arsenide

¹Σ

239

boron nitride

³Π

C_∞v

240

boron nitride

¹Σ

C_∞v

241

Cyano radical

²Σ

C_∞v

242

CN^-

cyanide anion

¹Σ

C_∞v

243

SiP

Silicon monophosphide

²Π

C_∞v

244

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

245

N₂

Nitrogen diatomic

246

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

247

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

248

Phosphorus mononitride

¹Σ

C_∞v

249

HCN

Hydrogen cyanide

¹Σ

C_∞v

250

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

251

HNC⁺

hydrogen isocyanide cation

252

HCP⁺

Phosphaethyne cation

253

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

254

LiNH₂

lithium amide

255

HBNH

Boranimine

¹Σ

C_∞v

256

H₂NN

Isodiazene

257

N₂H₂

(E)-diazene

¹A_g

C_2h

258

N₂H₂

(Z)-Diazene

¹A₁

C_2v

259

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

260

CH₂NH

Methanimine

¹A^'

C_s

261

CH₂NH⁺

Methanimine cation

262

CHNH₂

aminomethylene

263

CHNH₂⁺

Aminocarbene cation

264

BH₂NH₂

Boranamine

265

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

266

N₂H₄

Hydrazine

¹A

C₂

267

N₂H₄⁺

hydrazine cation

²A_G

C_2h

268

CH₃NH₂

methyl amine

¹A^'

C_s

269

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

270

SiH₃NH₂

Silane, amino

271

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

272

BH₃PH₃

borane phosphine

273

BH₃NH₃

borane ammonia

¹A₁

C_3v

274

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

275

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

276

N₂H₇⁺

ammonia ammonium dimer

277

LiO

lithium oxide

²Σ

C_∞v

278

LiS

Lithium monosulfide

²Π

C_∞v

279

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

280

NaO

sodium monoxide

²Σ

C_∞v

281

Potassium monoxide

²Σ

C_∞v

282

KO⁺

Potassium monoxide cation

³Σ

C_∞v

283

NaS

Sodium sulfide

²Π

C_∞v

284

LiSe

Lithium monoselenide

285

CaS

Calcium sulfide

¹Σ

C_∞v

286

boron monoxide

²Σ

C_∞v

287

ScO

Scandium monoxide

²Σ

C_∞v

288

GaO

Gallium monoxide

²Σ

C_∞v

289

GaS

Gallium monosulfide

290

Carbon monoxide

¹Σ

C_∞v

291

CO^-

carbon monoxide anion

²Π

C_∞v

292

CO⁺

carbon monoxide cation

²Σ

C_∞v

293

SiO

Silicon monoxide

¹Σ

C_∞v

294

SiS

silicon monosulfide

¹Σ

C_∞v

295

TiO

Titanium monoxide

³Δ

C_∞v

296

CSe

Carbon monoselenide

¹Σ

C_∞v

297

GeO

Germanium monoxide

¹Σ

C_∞v

298

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

299

GeS

Germanium monosulfide

¹Σ

C_∞v

300

SiSe

Silicon Monoselenide

301

SiSe⁺

Silicon Monoselenide cation

302

GeSe

Germanium monoselenide

303

Nitric oxide

²Π

C_∞v

304

NO^-

nitric oxide anion

³Σ

C_∞v

305

NO⁺

nitric oxide cation

¹Σ

C_∞v

306

Mononitrogen monosulfide

²Π

C_∞v

307

Phosphorus monoxide

²Π

C_∞v

308

phosphorus sulfide

²Σ

C_∞v

309

Vanadium monoxide

⁴Σ^-

310

NSe

Nitrogen monoselenide

²Π

C_∞v

311

AsS

Arsenic monosulfide

²Π

C_∞v

312

PSe

Phosphorus monoselenide

²Π

C_∞v

313

AsSe

Arsenic monoselenide

²Π

C_∞v

314

O₂

Oxygen diatomic

³Σ_g

D_∞h

315

O₂^-

oxygen diatomic anion

²Π

D_∞h

316

O₂^--

dioxygen dianion

317

Sulfur monoxide

³Σ

C_∞v

318

Sulfur monoxide

¹Σ

C_∞v

319

SO⁺

sulfur monoxide cation

²Π

C_∞v

320

S₂

Sulfur diatomic

³Σ_g

D_∞h

321

SeO

Selenium monoxide

³Σ

C_∞v

322

Se₂

Selenium diatomic

³Σ_g

D_∞h

323

LiOH

lithium hydroxide

¹Σ

C_∞v

324

KOH

Potassium hydroxide

¹Σ

C_∞v

325

BeOH

beryllium monohydroxide

²A^'

C_s

326

BeOH

beryllium monohydroxide

²Σ

C_∞v

327

HBO

Boron hydride oxide

¹Σ

C_∞v

328

HBS

hydrogen boron sulfide

¹Σ

C_∞v

329

COH

Hydroxymethylidyne

330

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

331

HCO

Formyl radical

²A^'

C_s

332

HCO^-

formyl anion

¹A^'

C_s

333

HCO⁺

Formyl cation

¹Σ

C_∞v

334

HNO

Nitrosyl hydride

¹A^'

C_s

335

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

336

NOH

Hydroxyimidogen

³A^"

C_s

337

NOH⁺

O-protonated nitric oxide

²A^'

C_s

338

HO₂

Hydroperoxy radical

²A^"

C_s

339

HO₂⁺

Hydroperoxy cation

³A^"

C_s

340

HSO⁺

Sulfur Monoxide, S-protonated

341

SOH

Sulfur Hydroxide

342

SOH⁺

Sulfur Monoxide, protonated

343

H₂CO^-

formaldehyde anion

²A^'

C_s

344

H₂CO^-

formaldehyde anion

345

H₂CO⁺

formaldehyde cation

²B₂

C_2v

346

H₂CS

Thioformaldehyde

¹A₁

C_2v

347

H₂CS^-

thioformaldehyde anion

348

H₂CS^-

thioformaldehyde anion

349

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

350

H₂CSe

Selenoformaldehyde

351

H₂NO

nitroxide

²B₁

C_2v

352

H₂NO

nitroxide

²A^'

C_s

353

H₂O₂

Hydrogen peroxide

¹A

C₂

354

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

355

H₂OO

water oxide

356

HOSH

hydrogen thioperoxide

357

H₂S₂

Disulfane

¹A

C₂

358

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

359

H₂Se₂

hydrogen diselenide

360

CH₂OH

Hydroxymethyl radical

²A

C₁

361

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

362

CH₃O^-

methoxy anion

¹A₁

C_3v

363

CH₃O⁺

Methoxy cation

³A₁

C_3v

364

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

365

NH₂OH

hydroxylamine

¹A^'

C_s

366

NH₂OH⁺

Hydroxylamine cation

367

NH₂SH

Thiohydroxylamine

368

NH₂SH

Thiohydroxylamine

369

NH₃S

sulfidoazane

370

CH₃OH

Methyl alcohol

¹A^'

C_s

371

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

372

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

373

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

374

CH₃SH

Methanethiol

¹A^'

C_s

375

CH₃SH⁺

Methanethiol cation

²A^"

C_s

376

SiH₃OH

silanol

377

NH₂OH₂⁺

protonated hydroxylamine

378

NH₃OH⁺

N-protonated hydroxylamine

379

H₂OH₂O

water dimer

¹A^'

C_s

380

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

381

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

382

LiF

lithium fluoride

¹Σ

C_∞v

383

LiCl

lithium chloride

¹Σ

C_∞v

384

NaF

sodium fluoride

¹Σ

C_∞v

385

NaF⁺

sodium fluoride cation

²Σ

C_∞v

386

NaCl

Sodium Chloride

¹Σ

C_∞v

387

NaCl⁺

sodium chloride cation

²Π

C_∞v

388

LiBr

Lithium Bromide

¹Σ

C_∞v

389

LiF⁺

lithium fluoride cation

²Π

C_∞v

390

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

391

TiCl

Titanium Monochloride

⁴Σ

C_∞v

392

ZnF

Zinc monofluoride

²Σ

C_∞v

393

CaBr

Calcium monobromide

394

Boron monofluoride

¹Σ

C_∞v

395

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

396

ScF

Scandium monofluoride

¹Σ

C_∞v

397

GaF

Gallium monofluoride

¹Σ

C_∞v

398

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

399

AlBr

Aluminum monobromide

400

GaCl

Gallium monochloride

¹Σ_G

C_∞v

401

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

402

GaBr

Gallium monobromide

403

Fluoromethylidyne

²Π

C_∞v

404

SiF

silicon monofluoride

²Π

C_∞v

405

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

406

SiCl

Clorosilylidyne

²Π

C_∞v

407

CBr

Carbon monobromide

²Π

C_∞v

408

GeF

Germanium monofluoride

²Π

C_∞v

409

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

410

GeCl

Germanium monochloride

²Π

C_∞v

411

GeCl⁺

Germanium monochloride cation

412

SiBr

Silicon monobromide

²Π

C_∞v

413

SiBr⁺

Silicon monobromide cation

414

NCl

nitrogen monochloride

³Σ

C_∞v

415

AsF

Arsenic monofluoride

³Σ

C_∞v

416

AsCl

Arsenic monochloride

³Σ

C_∞v

417

PBr

Phosphorus monobromide

418

Oxygen monofluoride

²Π

C_∞v

419

ClO

Monochlorine monoxide

²Π

C_∞v

420

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

421

Monosulfur monofluoride

²Π

C_∞v

422

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

423

SCl

sulfur monochloride

²Π

C_∞v

424

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

425

BrO

Bromine monoxide

²Π

C_∞v

426

BrO⁺

Bromine monoxide cation

427

SeF

Selenium monofluoride

²Π

C_∞v

428

SBr

Sulfur monobromide radical

429

SBr⁺

Sulfur monobromide cation

430

SeCl

Selenium monochloride

²Π

C_∞v

431

SeBr

Selenium monobromide

432

BrCl

Bromine monochloride

¹Σ

C_∞v

433

F₂

Fluorine diatomic

¹Σ_g

D_∞h

434

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

435

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

436

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

437

ClF⁺

clorine monofluoride cation

²Π

C_∞v

438

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

439

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

440

BrF

Bromine monofluoride

¹Σ

C_∞v

441

Br₂

Bromine diatomic

¹Σ_g

D_∞h

442

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

443

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

444

HCF

Fluoromethylene

¹A^'

C_s

445

HCF

Fluoromethylene

³A^"

C_s

446

HSiF

fluorosilylene

447

HSiCl

Chlorosilylene

448

HSiBr

monobromosilylene

449

HOF

Hypofluorous acid

¹A^'

C_s

450

HOCl

hypochlorous acid

¹A^'

C_s

451

HOCl⁺

hypochlorous acid cation

452

F₂H⁺

Fluorine, protonated

¹A^'

C_s

453

ClFH⁺

Chlorine fluoride, F-protonated

454

FClH⁺

Chlorine fluoride, Cl-protonated

455

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

456

CH₂Br

bromomethyl radical

457

CH₂F

fluoromethyl radical

²A

C_s

458

CH₂F⁺

fluoromethyl cation

459

CH₂Cl⁺

chloromethyl cation

460

CH₂Cl

chloromethyl radical

²A^'

C_s

461

CH₂Cl

chloromethyl radical

²B₁

C_2v

462

NH₂Cl

chloramine

¹A^'

C_s

463

CH₃F⁺

methyl fluoride cation

464

CH₃F

Methyl fluoride

¹A₁

C_3v

465

CH₃Cl

Methyl chloride

¹A₁

C_3v

466

SiH₃F

monofluorosilane

¹A₁

C_3v

467

SiH₃Cl

chlorosilane

¹A₁

C₁

468

CH₃Br

methyl bromide

¹A₁

C_3v

469

GeH₃F

monofluorogermane

470

GeH₃Cl

monochlorogermane

471

SiH₃Br

bromosilane

¹A₁

C_3v

472

NH₃Cl⁺

protonated monochloroammonia

473

CH₃ClH⁺

methyl chloride, protonated

474

NH₄Cl

Ammonium chloride

475

LiNe⁺

Lithium Neon cation

476

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

477

Ar₂

Argon diatomic

¹S_g

D_∞h

478

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

479

Li₃

Lithium trimer

²B₂

C_2v

480

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

481

C₃

carbon trimer

¹Σ_g

D_∞h

482

C₃

carbon trimer

¹A₁

C_2v

483

C₃⁺

carbon trimer cation

²B₂

C_2v

484

SiC₂

Silicon dicarbide

485

C₃H₃

cyclopropenyl radical

²A^'

C_s

486

C₃H₄

cyclopropene

¹A₁

C_2v

487

CH₂CCH₂

allene

¹A₁

D_2d

488

CH₃CCH

propyne

¹A^'

C_3v

489

C₃H₅

Allyl radical

²A^"

C_s

490

CH₂CHCH₃

Propene

¹A^'

C_s

491

C₃H₇

n-Propyl radical

²A^"

C₁

492

C₃H₇⁺

cyclopropane, protonated

493

CH₃CHCH₃

Isopropyl radical

²A

C₂

494

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

495

C₃H₈

Propane

¹A₁

C_2v

496

Si₃H₈

trisilane

497

LiCN

lithium cyanide

¹Σ

C*V LiCN

498

LiCN

lithium cyanide

¹A^'

C_s

499

NaCN

Sodium Cyanide

¹Σ

C_∞v

500

NaCN

Sodium Cyanide

¹A

C_s

501

KCN

Potassium cyanide

¹Σ

C_∞v

502

KCN

Potassium cyanide

¹Σ

C_∞v

503

KCN

Potassium cyanide

¹A^'

C_s

504

CuCN

Copper cyanide

¹Σ

C_∞v

505

ZnCN

Zinc monocyanide

²Σ

C_∞v

506

ZnNC

Zinc isocyanide

²Σ

C_∞v

507

AlCN

Aluminum monocyanide

508

AlNC

Aluminum isocyanide

509

CNN

Diazocarbene

510

N₃

azide radical

²Π_g

D_∞h

511

N₃⁺

azide cation

³Σ_g

D_∞h

512

N₃⁺

azide cation

³Σ

C_∞v

513

HCCN

cyanomethylene

³A^"

C_s

514

HCCN

cyanomethylene

³Σ

C_∞v

515

HCCN

cyanomethylene

516

HN₃

hydrogen azide

¹A^'

C_s

517

HN₃⁺

Hydrazoic acid cation

518

HNCNH

diiminomethane

¹A

C₂

519

NH₂CN

cyanamide

¹A₁

C_2v

520

HNNNH⁺

1,2-Triazadienium

521

NH₂NN⁺

hydrazoic acid, protonated

522

CH₃CN

Acetonitrile

¹A₁

C_3v

523

CH₃CN^-

acetonitrile anion

²E

C_3v

524

CHNCH₂

2H-Azirine

525

CHNHCH

1H-Azirine

526

H₂CCNH

Ethenimine

527

H₂CNCH

methyleneaminomethylene

528

HCCNH₂

Ethynamine

529

HCNCH₂⁺

2H-Azirine cation

530

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

531

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

532

NH₂CNH⁺

cyanamide, cn protonated

533

NH₃CN⁺

cyanamide, amine protonated

534

CH₂CHNH

vinylazine

²A^"

CS cis

535

CH₂CHNH

vinylazine

²A^"

CS trans

536

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

537

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

538

CH₃CH₂NH₂

Ethylamine

539

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

540

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

541

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

542

Li₂O

dilithium oxide

¹Σ_g

D_∞h

543

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

544

Li₂S

dilithium sulfide

¹A₁

C_2v

545

Na₂S

Sodium sulfide

546

Na₂S

Sodium sulfide

547

LiO₂

Lithium dioxide

548

NaO₂

Sodium superoxide

549

CCO

Dicarbon monoxide

³Σ

C_∞v

550

CCO

Dicarbon monoxide

¹Π

C_∞v

551

NCO

isocyanato radical

²Π

C_∞v

552

N₂O

Nitrous oxide

¹Σ

C_∞v

553

N₂O^-

Nitrous oxide anion

²A^'

C_s

554

OCS

Carbonyl sulfide

¹Σ

C_∞v

555

CS₂

Carbon disulfide

¹Σ_g

D_∞h

556

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

557

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

558

OCSe

Carbonyl selenide

¹Σ

C_∞v

559

SCSe

Carbon sulfide selenide

560

CSe₂

Carbon diselenide

¹A₁

D_∞h

561

NO₂

Nitrogen dioxide

²A₁

C_2v

562

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

563

NSO

sulfinyl amidogen

564

SNO

Nitrogen oxide sulfide

565

O₃

Ozone

¹A₁

C_s

566

SO₂

Sulfur dioxide

¹A₁

C_2v

567

SSO

Disulfur monoxide

¹A^'

C_s

568

S₃

Sulfur trimer

¹A₁

C_2v

569

S₃

Sulfur trimer

570

S₃⁺

Sulfur trimer cation

²B₂

C_2v

571

SeO₂

Selenium dioxide

¹A₁

C_2v

572

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

573

HCCO

ketenyl radical

²Π

C_∞v

574

HCCO

ketenyl radical

²A^"

C_s

575

HCNO

fulminic acid

¹Σ

C_∞v

576

HCNO

fulminic acid

¹A^'

C_s

577

HNCS

Isothiocyanic acid

578

HSCN

thiocyanic acid

¹A^'

C_s

579

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

580

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

581

HOCO

Hydrocarboxyl radical

¹A^'

cis

582

HOCO

Hydrocarboxyl radical

¹A^'

trans

583

O₃H⁺

protonated ozone

¹A^'

C_s

584

O₃H⁺

protonated ozone

585

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

586

C₂H₂O

Oxirene

¹A₁

C_2v

587

CH₂CO

Ketene

¹A₁

C_2v

588

CH₂CS

Thioketene

589

Be(OH)₂

Beryllium hydroxide

590

Be(OH)₂

Beryllium hydroxide

591

NH₂NO

Nitrosamide

¹A

C₁

592

H₂COO

Dioxymethyl radical

²A^'

C_s

593

H₂COO⁺

dioxymethyl cation

²A^'

C_s

594

HCOOH

Formic acid

¹A^'

C_s

595

HCOOH

Formic acid

596

HSSSH

trisulfane

¹A^'

C_s

597

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

598

BH₃CO

Borane carbonyl

¹A₁

C_3v

599

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

600

CH₂COH⁺

ketene, protonated

601

CH₂NOH

formaldoxime

¹A^'

C_s

602

CH₃NO

nitrosomethane

¹A^'

C_s

603

CNOH₃

1,2-oxaziridine

¹A

C₁

604

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

605

CHSNH₂

thioformamide

606

NHCHSH

Methanimidothioic acid

607

C₂H₄O

Ethylene oxide

¹A₁

C_2v

608

C₂H₄O⁺

ethylene oxide cation

609

CH₃CHO

Acetaldehyde

¹A^'

C_s

610

CH₃CHO⁺

acetaldehyde cation

611

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

612

C₂H₄S

Thiirane

¹A₁

C_2v

613

CH₂CHSH

Ethenethiol

614

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

615

NH₂CHOH⁺

Formamide, O-protonated

616

CH₃SSH

Hydrogen methyl disulfide

617

HSCH₂SH

Methanedithiol

618

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

619

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

620

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

621

NH₂CH₂OH

aminomethanol

622

CH₃CH₂SH

ethanethiol

¹A^'

C_s

623

CH₃CH₂SH

ethanethiol

¹A

C₁

624

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

625

CH₃SCH₃⁺

dimethyl sulfide cation

626

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

627

CuF₂

Copper difluoride

²Π_g

D_∞h

628

CNF

iso cyanogen fluoride

¹Σ

C_∞v

629

BrCN

Cyanogen bromide

¹Σ

C_∞v

630

FBO

Boron monofluoride monoxide

631

BeBr₂

Beryllium bromide

632

CaBr₂

Calcium dibromide

633

FCO

Carbonyl fluoride

²A^'

C_s

634

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

635

ClCO

carbonyl monochloride

²A^'

C_s

636

BF₂

Boron difluoride radical

²A₁

C_2v

637

FNO

Nitrosyl fluoride

¹A^'

C_s

638

ClNO

Nitrosyl chloride

¹A^'

C_s

639

FNS

Thionitrosyl fluoride

¹A^'

C_s

640

FSN

Thiazyl fluoride

¹A^'

C_s

641

OPCl

Phosphorus oxychloride

642

CF₂

Difluoromethylene

¹A₁

D_∞h

643

CFCl

chlorofluoromethylene

¹A^'

C_s

644

SiF₂

Silicon difluoride

¹A₁

C_2v

645

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

646

GeCl₂

Germanium dichloride

¹A₁

C_2v

647

CBr₂

dibromomethylene

¹A₁

C_2v

648

CBr₂

dibromomethylene

³B₁

C_2v

649

FOO⁺

Fluorine dioxide cation

650

OClO

Chlorine dioxide

²B₁

D_∞h

651

OClO^-

Chlorine dioxide anion

¹A^'

C_s

652

ClSO

Sulfur chloride oxide

²A^"

C_s

653

BrOO

Bromine dioxide

654

OBrO

Bromine dioxide radical

²B₁

C_2v

655

PF₂

Phosphorus difluoride

656

PF₂⁺

Phosphorus difluoride cation

657

FClO

chlorosyl fluoride

¹A^'

C_s

658

ClOF

Chlorine hypofluorite

¹A^'

C_s

659

SF₂

sulfur difluoride

¹A₁

C_2v

660

SeF₂

Selenium difluoride

661

SeCl₂

Selenium Dichloride

662

SBr₂

Sulfur dibromide

663

SeBr₂

Selenium dibromide

664

Br₃^-

tribromide anion

665

SFCl

Sulfur chloride fluoride

666

HCCF

Fluoroacetylene

¹Σ

C_∞v

667

HCCCl

Chloroacetylene

¹Σ

C_∞v

668

HCCBr

bromoacetylene

¹Σ

C_∞v

669

HFCO⁺

formyl fluoride cation

²A^'

C_s

670

CHCl₂

dichloromethyl radical

²B₁

C_2v

671

CHCl₂

dichloromethyl radical

²A^'

C_s

672

CHF₂

difluoromethyl radical

²A

C_s

673

CHF₂⁺

difluoromethyl cation

674

CHFCl

Chlorofluoromethyl radical

675

CHFCl⁺

Chlorofluoromethyl cation

676

CHCl₂⁺

dichloromethyl cation

677

CHBr₂

dibromomethyl radical

678

NHF₂

difluoramine

679

NHCl₂

dichloroamine

680

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

681

SiH₂F₂

difluorosilane

682

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

683

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

684

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

685

CH₂Br₂

dibromomethane

¹A₁

C_2v

686

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

687

CH₃MgBr

Methyl Magnesium Bromide

688

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

689

CH₂FOH

fluoromethanol

690

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

691

CHClCH₃

1-chloroethyl radical

²A

C₁

692

C₂H₅Br

Ethyl bromide

¹A^'

C_s

693

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

694

C₄

Carbon tetramer

³Σ_g

D_∞h

695

C₄

Carbon tetramer

696

C₄H₂

Diacetylene

¹Σ_g

D_∞h

697

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

698

C₄H₄

Tetrahedrane

699

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

700

C₄H₈

methylcyclopropane

¹A^'

C_s

701

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

702

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

703

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

704

Li₃N

trilithium nitride

¹A^'

D_3h

705

C₂N₂

Cyanogen

¹Σ_g

D_∞h

706

As₄

Arsenic tetramer

¹A₁

T_d

707

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

708

H₂CNCN

cyanamide, methylene

709

HNCCNH

Ethenediimine

710

CH₃N₃

methyl azide

¹A^'

C_s

711

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

712

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

713

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

714

C₂H₅CN

ethyl cyanide

¹A^'

C_s

715

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

716

H₂NCHCHNH₂

diaminoethylene

717

CH₇N₃

triaminomethane

718

C₄H₈

cyclobutane

¹A₁

D_2d

719

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

720

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

721

N(SiH₃)₃

trisilylamine

722

(CH₃)₃NH⁺

protonated trimethyl amine

723

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

724

K₂O₂

dipotassium dioxide

725

C₃O

Tricarbon monoxide

¹Σ

C_∞v

726

ONNO

NO dimer

¹A_g

trans C2H

727

ONNO

NO dimer

¹A₁

cis C2V

728

S₂N₂

Disulfur dinitride

¹A_G

D_2h

729

CS₃^--

Carbonotrithioate

730

NO₃^-

nitrate anion

¹A₁^'

D_3h

731

SO₃

Sulfur trioxide

¹A₁^'

D_3h

732

S₄

Sulfur tetramer

733

S₄

Sulfur tetramer

734

S₄

Sulfur tetramer

735

NH₂NO₂

nitramide

¹A^'

C_s

736

C₃H₂O

Propadienal

737

C₃H₂O

Propadienal

738

H₂SO₃

Sulfurous acid

¹A^'

C_s

739

CH₃NCO

methylisocyante

740

HOCH₂CN

cyanomethanol

741

CH₃NO₂

Methane, nitro-

¹A^'

C_s

742

NH₂COOH

Carbamic acid

¹A^'

C_s

743

NH₂COOH

Carbamic acid

¹A

C₁

744

H₃AlO₃

Aluminum hydroxide

745

CH₂CHCHO

Acrolein

¹A^'

C_s

746

CH₂CHCHO

Acrolein

747

NH₂CONH₂

Urea

¹A₁

C_2v

748

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

749

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

750

CH₃COCH₂

Acetonyl radical

²A^"

C_s

751

CH₂C(OH)NH₂

1-amino vinyl alchohol

752

CH₃C(OH)=NH

Ethaninidic acid

753

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

754

HCONHCH₃

N-methylformamide

¹A^'

CS cis

755

CH₃CSNH₂

Ethanethioamide

756

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

757

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

758

C₃H₅OH

Cyclopropanol

¹A

C₁

759

C₃H₆O

2-Propen-1-ol

¹A

C₁

760

C₃H₆O

Acetone enol

¹A^'

C_s

761

C₃H₆O

Oxetane

¹A₁

C_2v

762

C₃H₆O

Oxetane

¹A^'

C_s

763

CH₃CH₂CHO

Propanal

¹A^'

C_s

764

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

765

Li₂F₂

Lithium fluoride dimer

766

FNO₂

Nitryl fluoride

¹A₁

C_2v

767

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

768

ClONO

chlorine nitrite

¹A^'

CS cis

769

CF₂O

Carbonic difluoride

¹A₁

C_2v

770

CF₂O⁺

Carbonic difluoride cation

771

BF₃⁺

boron trifluoride cation

772

BClF₂

Chlorodifluoroborane

773

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

774

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

775

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

776

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

777

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

778

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

779

CF₂Cl

difluorochloromethyl radical

780

SiF₃

Silicon trifluoride radical

²A₁

C_3v

781

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

782

CFCl₂

dichlorofluoromethyl radical

783

CBr₃

tribromomethyl radical

784

ClO₂F

Chloryl fluoride

¹A^'

C_s

785

ClOOCl

Dichlorine dioxide

¹A

C₂

786

SSCl₂

Thiothionyl chloride

787

NF₃

Nitrogen trifluoride

¹A₁

C_3v

788

NCl₃

nitrogen trichloride

¹A₁

C_3v

789

AsCl₃

Arsenous trichloride

¹A₁

C_3v

790

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

791

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

792

ClF₃

Chlorine trifluoride

¹A₁

C_2v

793

HClO₃

Chloric Acid

¹A^'

C_s

794

HClO₃

Chloric Acid

¹A

C₁

795

CHF₃

Methane, trifluoro-

¹A₁

C_3v

796

SiHF₃

trifluorosilane

797

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

798

CHFClBr

fluorochlorobromomethane

¹A

C₁

799

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

800

CHBr₂F

dibromofluoromethane

801

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

802

AsF₃H⁺

Arsenic trifluoride, protonated

803

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

804

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

805

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

806

CHBrCHBr

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

807

CHBrCHBr

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

808

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

809

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

810

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

811

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

812

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

813

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

814

CH₂BrCH₂Cl

1-bromo-2-chloroethane

815

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

816

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

817

CH₂CHCH₂F

Allyl Fluoride

818

CH₃CHCHF

trans-1-Fluoro-1-propene

819

CH₂FCH₂OH

2-fluoroethanol

820

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

821

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

822

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

823

CH₂FCH₂CH₃

1-Fluoropropane

824

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

825

B₅H₉

pentaborane9

826

C₅H₄

pentatetraene

827

C₅H₆

Propellane

¹A₁

D_3h

828

C₅H₈

Bicyclo[1.1.1]pentane

829

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

830

CH₂N₄

1H-Tetrazole

¹A^'

C_s

831

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

832

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

833

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

834

C₄H₅N

Pyrrole

¹A₁

C_2v

835

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

836

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

837

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

838

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

839

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

840

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

841

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

842

B₂O₃

diboron trioxide

843

B₂O₃

diboron trioxide

844

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

845

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

846

CHOOCHO

diformyl ether

847

C₃H₃NS

Thiazole

848

C₄H₄O

Furan

¹A₁

C₂

849

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

850

C₄H₄Se

selenophene

851

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

852

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

853

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

854

CH₂CHSCHCH₂

Divinyl sulfide

855

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

856

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

857

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

858

C₄H₁₀O

Methyl propyl ether

¹A

C₁

859

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

860

C₄H₉SH

1-Butanethiol

861

BrONO₂

Bromine nitrate

¹A^'

C_s

862

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

863

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

864

TiF₄

Titanium tetrafluoride

¹A₁

T_d

865

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

866

GeF₄

Germanium tetrafluoride

¹A₁

T_d

867

CBrCl₂F

bromodichlorofluoromethane

868

CBr₂ClF

dibromochlorofluoromethane

869

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

870

CFBr₃

fluorotribromomethane

¹A₁

C_3v

871

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

872

CBr₄

Carbon tetrabromide

¹A₁

T_d

873

SiBr₄

Silicon tetrabromide

¹A₁

T_d

874

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

875

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

876

SeF₄

Selenium tetrafluoride

877

CH₂ClCCCl

1,3-dichloropropyne

878

CHCl₂CCH

3,3-dichloropropyne

879

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

880

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

881

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

882

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

883

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

884

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

885

C₂H₂N₂O

Furazan

886

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

887

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

888

C₆H₂

hexatriyne

¹Σ_g

D_∞h

889

C₆H₆

Prismane

890

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

891

C₆H₆

Benzvalene

¹A₁

C_2v

892

C₆H₆

Dewar Benzene

893

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

894

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

895

C₆H₈

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

¹A^'

C_2h

896

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

897

C₆H₁₀

3-Hexyne

¹A₁

C_2v

898

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

899

C₆H₁₂

hex-1-ene

¹A^'

C_s

900

N₃P₃

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

901

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

902

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

903

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

904

C₃H₂O₃

vinylene carbonate

905

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

906

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

907

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

908

C₅H₆O

2H-Pyran

909

C₅H₆O

Pentadienal

910

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

911

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

912

C₅H₈O

Cyclopentanone

¹A

C₂

913

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

914

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

915

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

916

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

917

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

918

C₄F₂

difluorobutadiyne

919

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

920

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

921

C₂ClF₃

Ethene, chlorotrifluoro-

922

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

923

CFClCClF

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

¹A_G

C_2h

924

CFClCFCl

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

¹A₁

C_2v

925

C₂Br₄

tetrabromoethene

926

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

927

SiF₅^-

silicon pentafluoride anion

928

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

929

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

930

CHFClCHClF

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

¹A_G

C_i

931

CHFClCHFCl

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

¹A

C₂

932

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

933

CHCl₂CHCl₂

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

934

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

935

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

936

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

937

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

938

C₄H₈O₂

Butanoic acid

¹A

C₁

939

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

940

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

941

CH(CN)₃

tricyanomethane

942

HN=C=C(CN)₂

Dicyanoketenimine

943

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

944

C₅H₈O₂

Acetylacetone

¹A

C₂

945

C₇H₁₀

Norbornene

946

F₂CCCF₂

tetrafluoroallene

947

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

948

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

949

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

950

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

951

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

952

SeF₆

Selenium hexafluoride

¹A_1G

O_h

953

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

954

S₄N₄

Tetrasulfur tetranitride

955

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

956

C₆H₄Cl₂

1,4-dichlorobenzene

957

C₆H₅NO

nitrosobenzene

¹A^'

C_s

958

C₉H₂₀

Nonane

¹A₁

C_2v

959

C₃F₆

hexafluoropropene

960

C₈H₁₈O

1-Octanol

961

C₁₀H₁₀

bullvalene

962

C₁₂H₈

biphenylene

¹A_g

D_2h

963

S₂F₁₀

disulphur decafluoride

964

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	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH^-	lithium hydride anion	lih-
21	NaH	sodium hydride	nah
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH^-	berylium monohydride anion	beh-
39	BeH⁺	beryllium monohydride cation	beh+
40	MgH^-	magnesium monohydride anion	mgh-
41	MgH⁺	magnesium monohydride cation	mgh+
42	CaH	Calcium monohydride	cah
43	CaH⁺	Calcium monohydride cation	cah+
44	ZnH	Zinc monohydride	znh
45	BeH₂	beryllium dihydride	beh2
46	CaH₂	Calcium Hydride	cah2
47	ZnH₂	Zinc hydride	znh2
48	B	Boron atom	b
49	B^-	Boron atom anion	b-
50	B⁺	Boron atom cation	b+
51	BH^-	boron monohydride anion	bh-
52	BH⁺	boron monohydride cation	bh+
53	AlH	aluminum monohydride	alh
54	AlH^-	aluminum monohydride anion	alh-
55	AlH⁺	aluminum monohydride cation	alh+
56	BH₂	boron dihydride	bh2
57	BH₂^-	boron dihydride anion	bh2-
58	BH₂⁺	Boron dihydride cation	bh2+
59	AlH₂	aluminum dihydride	alh2
60	AlH₂^-	aluminum dihydride anion	alh2-
61	AlH₂⁺	aluminum dihydride cation	alh2+
62	BH₃	boron trihydride	bh3
63	BH₃^-	boron trihydride anion	bh3-
64	AlH₃⁺	aluminum trihydride cation	alh3+
65	GaH₃	Gallium trihydride	gah3
66	AlH₄^-	Aluminum tetrahydride anion	alh4-
67	C⁺	Carbon atom cation	c+
68	Si	Silicon atom	si
69	Si⁺	Silicon atom cation	si+
70	Ti	Titanium atom	ti
71	Ti^-	Titanium atom anion	ti-
72	Ti⁺	Titanium atom cation	ti+
73	Sn	Tin atom	sn
74	Sn⁺	Tin cation	sn+
75	CH^-	methylidyne anion	ch-
76	CH⁺	Methylidyne cation	ch+
77	SiH^-	silicon monohydride anion	sih-
78	SiH₂	silicon dihydride	sih2
79	SiH₂^-	silicon dihydride anion	sih2-
80	SiH₂⁺	silicon dihydride cation	sih2+
81	GeH₂^-	germylene anion	geh2-
82	SiH₃^-	Silyl anion	sih3-
83	CD₄	methane-d4	cd4
84	CH₂D₂	methane-d2	ch2d2
85	CH₃D	methane-d	ch3d
86	CH₄⁺	Methane cation	ch4+
87	CHD₃	methane-d3	chd3
88	SiH₄⁺	Silane cation	sih4+
89	SnH₄	Stannane	snh4
90	N^-	Nitrogen atom anion	n-
91	N⁺	Nitrogen atom cation	n+
92	P^-	Phosphorus atom anion	p-
93	P⁺	Phosphorus atom cation	p+
94	Sb	Antimony atom	sb
95	NH	Imidogen	nh
96	NH^-	Imidogen anion	nh-
97	NH⁺	imidogen cation	nh+
98	PH^-	phosphorus monohydride anion	ph-
99	PH⁺	phosphorus monohydride cation	ph+
100	AsH⁺	Arsenic monohydride cation	ash+
101	SbH	Antimony monohydride	sbh
102	ND₂	Amidogen-d2	nd2
103	NH₂^-	amino anion	nh2-
104	PH₂	Phosphino radical	ph2
105	PH₂^-	Phosphino anion	ph2-
106	PH₂⁺	Phosphino cation	ph2+
107	AsH₂	Arsenic dihydride	ash2
108	AsH₂⁺	Arsenic dihydride cation	ash2+
109	ND₃	Ammonia-d3	nd3
110	SbH₃	Stibine	sbh3
111	O^-	Oxygen atom anion	o-
112	O⁺	Oxygen atom cation	o+
113	Cr	Chromium atom	cr
114	Te	Tellurium atom	te
115	Te⁺	Tellurium atom cation	te+
116	DO	Hydroxyl-d	od
117	DS	Mercapto-d	ds
118	TeH	Telluryl radical	teh
119	D₂O	Deuterium oxide	d2o
120	D₂S	Hydrogen sulfide-d2	d2s
121	H₂S^-	Hydrogen sulfide anion	h2s-
122	H₂Te	Hydrogen Telluride	h2te
123	Mn	Manganese atom	mn
124	I	Iodine atom	iodine
125	I^-	Iodine atom anion	iodine-
126	I⁺	Iodine atom cation	iodine+
127	DF	Hydrofluoric acid-d	df
128	DCl	Hydrochloric acid-d	dcl
129	HI	Hydrogen iodide	hi
130	HI⁺	Hydrogen iodide cation	hi+
131	H₂F⁺	dihydrogen fluoride cation	h2f+
132	H₂I⁺	Iodonium	h2i+
133	Ne^-	Neon atom anion	ne-
134	Ne⁺	Neon atom cation	ne+
135	Ar	Argon atom	ar
136	Ar^-	Argon atom anion	ar-
137	Ar⁺	Argon atom cation	ar+
138	Fe	Iron atom	fe
139	Xe	Xenon atom	xe
140	NeH⁺	neon hydrogen cation	neh+
141	XeH⁺	Xenon, protonated	xeh+
142	Co	Cobalt atom	cobalt
143	Ni	Nickel atom	ni
144	Li₂	Lithium diatomic	li2
145	Li₂^-	lithium diatomic anion	li2-
146	Li₂⁺	lithium diatomic cation	li2+
147	NaLi^-	lithium sodium anion	lina-
148	NaLi⁺	lithium sodium cation	lina+
149	LiK	Lithium Potassium	lik
150	NaK	Sodium Potassium	nak
151	K₂	Potassium diatomic	k2
152	Cu₂	Copper diatomic	cu2
153	LiBe	Lithium Beryllium	libe
154	LiMg	Lithium magnesium	limg
155	NaBe	Sodium Beryllium	nabe
156	NaMg	Sodium Magnesium	namg
157	Be₂	Beryllium diatomic	be2
158	Be₂^-	Beryllium diatomic anion	be2-
159	Be₂⁺	Beryllium diatomic cation	be2+
160	Mg₂	Magnesium diatomic	mg2
161	Mg₂^-	magnesium diatomic anion	mg2-
162	Mg₂⁺	magnesium diatomic cation	mg2+
163	Ca₂	Calcium diatomic	ca2
164	B₂	Boron diatomic	b2
165	B₂^-	Boron diatomic anion	b2-
166	Al₂	Aluminum diatomic	al2
167	Al₂^-	aluminum diatomic anion	al2-
168	Al₂⁺	aluminum diatomic cation	al2+
169	LiBH₄	Lithium borohydride	libh4
170	Al₂H₆	dialane	al2h6
171	LiC	Lithium Carbide	lic
172	BC	boron monocarbide	bc
173	BC^-	boron monocarbide anion	bc-
174	BC⁺	boron monocarbide cation	bc+
175	C₂^-	carbon diatomic anion	c2-
176	SiC	silicon monocarbide	sic
177	SiC^-	silicon monocarbide anion	sic-
178	SiC⁺	silicon monocarbide cation	sic+
179	Si₂	Silicon diatomic	si2
180	Si₂^-	silcon diatomic anion	si2-
181	Si₂⁺	silcon diatomic cation	si2+
182	Ge₂	Germanium diatomic	ge2
183	C₂H⁺	Ethynyl cation	c2h+
184	ZnCH₂	Zinc methylene	znch2
185	C₂H₂	Acetylene	c2h2
186	CCH₂	vinylidene	vinylidene
187	CuCH₃	monomethyl copper	cuch3
188	ZnCH₃	Zinc monomethyl	znch3
189	C₂H₄	Ethylene	c2h4
190	CH₃CH	methylmethylene	ch3ch
191	CH₂SiH₂	silaethylene	ch2sih2
192	C₂H₅^-	Ethyl anion	c2h5-
193	C₂H₅⁺	Ethyl cation	c2h5+
194	C₂H₆⁺	ethane cation	c2h6+
195	GeH₃CH₃	methyl germane	geh3ch3
196	C₂H₇⁺	Ethane, protonated	c2h7+
197	LiN⁺	Lithium Nitride cation	lin+
198	BeN	Beryllium mononitride	ben
199	BeN^-	Beryllium mononitride anion	ben-
200	BN^-	boron nitride anion	bn-
201	AlN^-	aluminum mononitride anion	aln-
202	AlN⁺	aluminum mononitride cation	aln+
203	GaN	Gallium mononitride	gan
204	BN⁺	boron nitride cation	bn+
205	AlN	Aluminum nitride	aln
206	CN⁺	Cyano cation	cn+
207	CP	Carbon monophosphide	cp
208	CP^-	carbon monophosphide anion	cp-
209	CP⁺	carbon monophosphide cation	cp+
210	SiN	Silicon nitride	sin
211	SiN^-	silicon mononitride anion	sin-
212	SiN⁺	silicon mononitride cation	sin+
213	SiP^-	Silicon monophosphide anion	sip-
214	SiP⁺	Silicon monophosphide cation	sip+
215	TiN	Titanium mononitride	tin
216	PN^-	phosphorus nitride anion	pn-
217	PN⁺	phosphorus nitride cation	pn+
218	P₂	Phosphorus diatomic	p2
219	P₂^-	phosphorus diatomic anion	p2-
220	P₂⁺	phosphorus diatomic cation	p2+
221	AsN	Arsenic mononitride	asn
222	AsP	Arsenic monophosphide	asp
223	SbN	Antimony nitride	sbn
224	As₂	Arsenic diatomic	as2
225	HNB	hydrogen nitrogen boron	hnb
226	HNC	hydrogen isocyanide	hnc
227	HCN^-	Hydrogen cyanide anion	hcn-
228	HCP	Phosphaethyne	hcp
229	NNH	Dinitrogen monohydride	nnh
230	HPO	Hydrogen phosphorus oxide	hpo
231	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
232	CNH₂	Aminomethylidyne radical	cnh2
233	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
234	H₂CN	Dihydrogen cyanide radical	h2cn
235	H₂CN⁺	hydrocyanonium cation	h2cn+
236	HCNH	methyleneazane	hcnh
237	HCNH⁺	N-protonated HCN	hcnh+
238	CH₂PH	Phosphaethene	ch3p
239	P₂H₄	Diphosphine	p2h4
240	CH₃PH₂	Methyl phosphine	ch3ph2
241	CH₃NH₃⁺	protonated methylamine	ch3nh3+
242	NH₃NH₃	Ammonia Dimer	nh3nh3
243	LiO^-	lithium oxide anion	lio-
244	LiO⁺	lithium oxide cation	lio+
245	NaO^-	sodium oxide anion	nao-
246	NaO⁺	sodium oxide cation	nao+
247	CuO	Copper Monoxide	cuo
248	BeO	beryllium oxide	beo
249	BeO^-	Beryllium monoxide anion	beo-
250	BeO⁺	Beryllium monoxide cation	beo+
251	BeS	beryllium sulfide	bes
252	MgO	magnesium oxide	mgo
253	MgO^-	magnesium oxide anion	mgo-
254	MgO⁺	magnesium oxide cation	mgo+
255	MgS	magnesium sulfide	mgs
256	MgS^-	magnesium sulfide anion	mgs-
257	MgS⁺	magnesium sulfide cation	mgs+
258	ZnO	zinc monoxide	zno
259	ZnS	Zinc sulfide	zns
260	BeS^-	Beryllium monosulfide anion	bes-
261	BeS⁺	Beryllium monosulfide cation	bes+
262	BO^-	boron monoxide anion	bo-
263	AlO	Aluminum monoxide	alo
264	AlO^-	Aluminum monoxide anion	alo-
265	AlO⁺	aluminum monoxide cation	alo+
266	BS	boron sulfide	bs
267	BS^-	boron monosulfide anion	bs-
268	BS⁺	boron monosulfide cation	bs+
269	AlS	Aluminum sulfide	als
270	AlS^-	aluminum monosulfide anion	als-
271	AlS⁺	aluminum monosulfide cation	als+
272	BO⁺	boron monoxide cation	bo+
273	CS	carbon monosulfide	cs
274	CS^-	carbon monosulfide anion	cs-
275	CS⁺	carbon monosulfide cation	cs+
276	SiO^-	silicon monoxide anion	sio-
277	SiO⁺	silicon monoxide cation	sio+
278	SiS^-	silicon monosulfide anion	sis-
279	SiS⁺	silicon monosulfide cation	sis+
280	CSe^-	Carbon monoselenide anion	cse-
281	CSe⁺	Carbon monoselenide cation	cse+
282	NS^-	nitrogen sulfide anion	ns-
283	NS⁺	nitrogen sulfide cation	ns+
284	PO^-	phosphorus monoxide anion	po-
285	PO⁺	phosphorus monoxide cation	po+
286	PS^-	phosphorus monosulfide anion	ps-
287	PS⁺	phosphorus monosulfide cation	ps+
288	AsO	Arsenic monoxide	aso
289	O₂⁺	diatomic oxygen cation	o2+
290	SO^-	sulfur monoxide anion	so-
291	S₂^-	sulfur diatomic anion	s2-
292	S₂⁺	sulfur diatomic cation	s2+
293	SeO^-	selenium monoxide anion	seo-
294	SeO⁺	selenium monoxide cation	seo+
295	SeS	Selenium monosulfide	ses
296	SeS^-	selenium monosulfide anion	ses-
297	SeS⁺	selenium monosulfide cation	ses+
298	TeO	Tellurium monoxide	teo
299	Se₂^-	selenium diatomic anion	se2-
300	Se₂⁺	selenium diatomic cation	se2+
301	Te₂	Tellurium diatomic	te2
302	NaOH	sodium hydroxide	naoh
303	MgOH	magnesium hydroxide	mgoh
304	CaOH	Calcium monohydroxide	caoh
305	HCS	Thioformyl radical	hcs
306	HCS^-	Thioformyl anion	hcs-
307	HCS⁺	Thioformyl cation	hcs+
308	HNO^-	Nitrosyl hydride anion	hno-
309	HNS	Sulfur imide	hns
310	HNS^-	Sulfur imide anion	hns-
311	HO₂^-	Hydroperoxy anion	ho2-
312	HS₂	Thiosulfeno radical	hs2
313	H₂CO	Formaldehyde	h2co
314	HOCH	hydroxycarbene	hoch
315	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
316	CH₃O	Methoxy radical	ch3o
317	CH₃S	thiomethoxy	ch3s
318	NH₃O	Ammonia Oxide	nh3o
319	H₂POH	Phosphinous acid	h2poh
320	H₃PO	Phosphine oxide	h3po
321	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
322	CH₃SeH	Methane selenol	ch3seh
323	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
324	H₂ONH₃	Water Ammonia Dimer	h2onh3
325	LiCl^-	lithium chloride anion	licl-
326	LiCl⁺	lithium chloride cation	licl+
327	NaF^-	sodium fluoride anion	naf-
328	KF	Potassium Fluoride	kf
329	NaCl^-	sodium chloride anion	nacl-
330	KCl	Potassium Chloride	kcl
331	CuF	Copper monofluoride	cuf
332	LiBr^-	lithium bromide anion	libr-
333	LiBr⁺	lithium bromide cation	libr+
334	CuCl	Copper monochloride	cucl
335	NaBr	Sodium Bromide	nabr
336	NaBr^-	sodium bromide anion	nabr-
337	NaBr⁺	sodium bromide cation	nabr+
338	KBr	Potassium Bromide	kbr
339	LiI	Lithium Iodide	lii
340	NaI	Sodium Iodide	nai
341	KI	Potassium Iodide	ki
342	LiF^-	lithium fluoride anion	lif-
343	BeF	Beryllium monofluoride	bef
344	BeF^-	Beryllium monofluoride anion	bef-
345	BeF⁺	Beryllium monofluoride cation	bef+
346	BeCl	beryllium monochloride	becl
347	MgF	Magnesium monofluoride	mgf
348	MgF^-	magnesium fluoride anion	mgf-
349	CaF	Calcium monofluoride	caf
350	MgCl	magnesium monochloride	mgcl
351	MgCl^-	magnesium monochloride anion	mgcl-
352	MgCl⁺	magnesium monochloride cation	mgcl+
353	CaCl	calcium monochloride	cacl
354	ZnF^-	Zinc monofluoride anion	znf-
355	ZnF⁺	Zinc monofluoride cation	znf+
356	ZnCl	Zinc monochloride	zncl
357	BeCl^-	beryllium monochloride anion	becl-
358	BeCl⁺	beryllium monochloride cation	becl+
359	BF^-	Boron monofluoride anion	bf-
360	BF⁺	Boron monofluoride cation	bf+
361	AlF^-	Aluminum monofluoride anion	alf-
362	AlF⁺	Aluminum monofluoride cation	alf+
363	BCl	boron monochloride	bcl
364	BCl^-	boron monochloride anion	bcl-
365	BCl⁺	boron monochloride cation	bcl+
366	AlCl	Aluminum monochloride	alcl
367	AlCl^-	aluminum monochloride anion	alcl-
368	AlCl⁺	aluminum monochloride cation	alcl+
369	BBr	Boron monobromide	bbr
370	AlI	Aluminum monoiodide	ali
371	CF^-	carbon monofluoride anion	cf-
372	CF⁺	carbon monofluoride cation	cf+
373	CCl	carbon monochloride	ccl
374	CCl^-	carbon monochloride anion	ccl-
375	CCl⁺	carbon monochloride cation	ccl+
376	SiF^-	silicon monofluoride anion	sif-
377	SiCl^-	silicon monochloride anion	sicl-
378	SiCl⁺	silicon monochloride cation	sicl+
379	NF	nitrogen fluoride	nf
380	NF^-	nitrogen monofluorine anion	nf-
381	NF⁺	nitrogen monofluoirde cation	nf+
382	NCl^-	nitrogen monochloride anion	ncl-
383	NCl⁺	nitrogen monochloride cation	ncl+
384	PF	phosphorus monofluoride	pf
385	PF^-	phosphorus monofluoride anion	pf-
386	PF⁺	phosphorus monofluoride cation	pf+
387	PCl	phosphorus chloride	pcl
388	PCl^-	phosphorus monochloride anion	pcl-
389	PCl⁺	phosphorus monochloride cation	pcl+
390	NBr	nitrogen monobromide	nbr
391	SbF	Antimony monofluoride	sbf
392	SbCl	Antimony monochloride	sbcl
393	FO^-	flourine oxide anion	fo-
394	FO⁺	fluorine monoxide cation	fo+
395	ClO^-	chlorine monoxide anion	clo-
396	SF^-	sulfur monofluoride anion	sf-
397	SCl^-	sulfur monochloride anion	scl-
398	BrO^-	Bromine monoxide anion	bro-
399	IO	Iodine monoxide	io
400	ClF^-	clorine monofluoride anion	clf-
401	Cl₂^-	chlorine diatomic anion	cl2-
402	BrF^-	bromine fluoride anion	brf-
403	BrF⁺	bromine fluoride cation	brf+
404	BrCl^-	bromine chloride anion	brcl-
405	BrCl⁺	bromine chloride cation	brcl+
406	IF	Iodine monofluoride	if
407	ICl	Iodine monochloride	icl
408	IBr	Iodine monobromide	ibr
409	I₂	Iodine diatomic	i2
410	I₂⁺	Iodine diatomic cation	i2+
411	HCCl	Chloromethylene	hccl
412	CHBr	bromomethylene	chbr
413	DOCl	Hypochlorous acid-d	docl
414	HOBr	Hypobromous acid	hobr
415	HOBr⁺	Hypobromous acid cation	hobr+
416	HOI	Hypoiodous acid	hoi
417	FHF	Hydrogen difluoride	fhf
418	FHF^-	Hydrogen difluoride anion	fhf-
419	NH₂F	monofluoroamine	nh2f
420	H₂F₂	Hydrogen fluoride dimer	h2f2
421	CD₃F	methylfluoride-d3	cd3f
422	CD₃Cl	methyl chloride d3	cd3cl
423	CH₃Cl⁺	Methyl chloride cation	ch3cl+
424	CH₃I	methyl iodide	ch3i
425	SiH₃I	Silyl Iodide	sih3i
426	Ne₂	Neon diatomic	ne2
427	C₃H₃	Propargyl radical	propargyl
428	C₃H₃^-	Propargyl anion	c3h3-
429	C₃H₃⁺	cyclopropenyl cation	cpr+
430	C₃H₃⁺	Propargyl cation	c3h3+
431	C₃H₅⁺	Allyl cation	allyl+
432	CH₃CHCH	1-propenyl radical	ch3chch
433	Zn(CH₃)₂	dimethyl zinc	dmz
434	C₃H₆	Cyclopropane	c3h6
435	SiH₂(CH₃)₂	dimethylsilane	dms
436	CN₂	3H-Diazirin-3-ylidene	cn2
437	NCN	Cyanoimidogen	ncn
438	N₃^-	azide anion	n3-
439	HCNN	diazomethyl radical	hcnn
440	CH₂N₂	diazirine	ch2n2
441	CH₂NN	diazomethane	ch2nn
442	CH₃CN⁺	Acetonitrile cation	ch3cn+
443	CH₃NC	methyl isocyanide	ch3nc
444	CH₃CHN	methylmethaniminyl radical	ch3chn
445	NHCHNH₂	aminomethanimine	cn2h4
446	C₂H₅N	Aziridine	c2h5n
447	CH₂CHNH₂	aminoethene	aminoethene
448	CH₂NCH₃	N-methylmethanimine	nmm
449	CH₃CHNH	ethanimine	ethanimine
450	NH₂BHNH₂	diaminoborane	nh2bhnh2
451	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
452	CH₃NHCH₃	Dimethylamine	ch3nhch3
453	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
454	Li₂O⁺	dilithium oxide cation	li2o+
455	CNO^-	fulminate	cno-
456	NCO^-	cyanate	nco-
457	SCN	thiocyanato radical	scn
458	SCN^-	thiocyanide anion	scn-
459	BO₂	Boron dioxide	bo2
460	BO₂^-	Boron dioxide anion	bo2-
461	BO₂⁺	Boron dioxide cation	bo2+
462	N₂O⁺	Nitrous oxide cation	n2o+
463	NNS	Nitrogen sulfide	nns
464	PPO	Phosphorus oxide phosphide	ppo
465	CO₂	Carbon dioxide	co2
466	CO₂^-	Carbon dioxide anion	co2-
467	CO₂⁺	Carbon dioxide cation	co2+
468	OCS⁺	Carbonyl sulfide cation	cos+
469	SiO₂	silicon dioxide	sio2
470	CS₂^-	Carbon disulfide anion	cs2-
471	CS₂⁺	Carbon disulfide cation	cs2+
472	GeS₂	Germanium disulfide	ges2
473	SCTe	Carbon sulfide Telluride	scte
474	NO₂^-	Nitrogen dioxide anion	no2-
475	PO₂	Phosphorus dioxide	po2
476	PO₂^-	Phosphorus dioxide anion	po2-
477	PO₂⁺	Phosphorus dioxide cation	po2+
478	AsO₂	Aresenic dioxide	aso2
479	O₃^-	Ozone anion	o3-
480	O₃⁺	Ozone cation	o3+
481	SO₂^-	Sulfur dioxide anion	so2-
482	SO₂⁺	Sulfur dioxide cation	so2+
483	S₃^-	Sulfur trimer anion	s3-
484	TeO₂	Tellurium Dioxide	teo2
485	CS₂H⁺	Carbon disulfide, protonated	cs2h+
486	HNCO	Isocyanic acid	hnco
487	HOCN	cyanic acid	hocn
488	HCO₂^-	formate anion	hco2-
489	HNNO	nitrosoazane	hnno
490	HCOO	formate neutral radical	hcoo
491	HOCO⁺	Hydrocarboxyl cation	hoco+
492	HNO₂	Nitrous acid	hno2
493	HNO₂⁺	nitrous acid cation	hno2+
494	CH₂CO⁺	Ketene cation	ch2co+
495	HCCOH	ethynol	hccoh
496	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
497	CH₂O₂	Dioxirane	diox
498	H₂O₃	Hydrogen trioxide	h2o3
499	NaOCH₃	Sodium methoxide	naoch3
500	CH₂CHO	Vinyloxy radical	ch2cho

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

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

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

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

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

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

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+

SiH^-

silicon monohydride anion

sih-

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

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+

100

AsH⁺

Arsenic monohydride cation

ash+

101

SbH

Antimony monohydride

sbh

102

ND₂

Amidogen-d2

nd2

103

NH₂^-

amino anion

nh2-

104

PH₂

Phosphino radical

ph2

105

PH₂^-

Phosphino anion

ph2-

106

PH₂⁺

Phosphino cation

ph2+

107

AsH₂

Arsenic dihydride

ash2

108

AsH₂⁺

Arsenic dihydride cation

ash2+

109

ND₃

Ammonia-d3

nd3

110

SbH₃

Stibine

sbh3

111

O^-

Oxygen atom anion

112

O⁺

Oxygen atom cation

113

Chromium atom

114

Tellurium atom

115

Te⁺

Tellurium atom cation

te+

116

Hydroxyl-d

117

Mercapto-d

118

TeH

Telluryl radical

teh

119

D₂O

Deuterium oxide

d2o

120

D₂S

Hydrogen sulfide-d2

d2s

121

H₂S^-

Hydrogen sulfide anion

h2s-

122

H₂Te

Hydrogen Telluride

h2te

123

Manganese atom

124

Iodine atom

iodine

125

I^-

Iodine atom anion

iodine-

126

I⁺

Iodine atom cation

iodine+

127

Hydrofluoric acid-d

128

DCl

Hydrochloric acid-d

dcl

129

Hydrogen iodide

130

HI⁺

Hydrogen iodide cation

hi+

131

H₂F⁺

dihydrogen fluoride cation

h2f+

132

H₂I⁺

Iodonium

h2i+

133

Ne^-

Neon atom anion

ne-

134

Ne⁺

Neon atom cation

ne+

135

Argon atom

136

Ar^-

Argon atom anion

ar-

137

Ar⁺

Argon atom cation

ar+

138

Iron atom

139

Xenon atom

140

NeH⁺

neon hydrogen cation

neh+

141

XeH⁺

Xenon, protonated

xeh+

142

Cobalt atom

cobalt

143

Nickel atom

144

Li₂

Lithium diatomic

li2

145

Li₂^-

lithium diatomic anion

li2-

146

Li₂⁺

lithium diatomic cation

li2+

147

NaLi^-

lithium sodium anion

lina-

148

NaLi⁺

lithium sodium cation

lina+

149

LiK

Lithium Potassium

lik

150

NaK

Sodium Potassium

nak

151

K₂

Potassium diatomic

152

Cu₂

Copper diatomic

cu2

153

LiBe

Lithium Beryllium

libe

154

LiMg

Lithium magnesium

limg

155

NaBe

Sodium Beryllium

nabe

156

NaMg

Sodium Magnesium

namg

157

Be₂

Beryllium diatomic

be2

158

Be₂^-

Beryllium diatomic anion

be2-

159

Be₂⁺

Beryllium diatomic cation

be2+

160

Mg₂

Magnesium diatomic

mg2

161

Mg₂^-

magnesium diatomic anion

mg2-

162

Mg₂⁺

magnesium diatomic cation

mg2+

163

Ca₂

Calcium diatomic

ca2

164

B₂

Boron diatomic

165

B₂^-

Boron diatomic anion

b2-

166

Al₂

Aluminum diatomic

al2

167

Al₂^-

aluminum diatomic anion

al2-

168

Al₂⁺

aluminum diatomic cation

al2+

169

LiBH₄

Lithium borohydride

libh4

170

Al₂H₆

dialane

al2h6

171

LiC

Lithium Carbide

lic

172

boron monocarbide

173

BC^-

boron monocarbide anion

bc-

174

BC⁺

boron monocarbide cation

bc+

175

C₂^-

carbon diatomic anion

c2-

176

SiC

silicon monocarbide

sic

177

SiC^-

silicon monocarbide anion

sic-

178

SiC⁺

silicon monocarbide cation

sic+

179

Si₂

Silicon diatomic

si2

180

Si₂^-

silcon diatomic anion

si2-

181

Si₂⁺

silcon diatomic cation

si2+

182

Ge₂

Germanium diatomic

ge2

183

C₂H⁺

Ethynyl cation

c2h+

184

ZnCH₂

Zinc methylene

znch2

185

C₂H₂

Acetylene

c2h2

186

CCH₂

vinylidene

187

CuCH₃

monomethyl copper

cuch3

188

ZnCH₃

Zinc monomethyl

znch3

189

C₂H₄

Ethylene

c2h4

190

CH₃CH

methylmethylene

ch3ch

191

CH₂SiH₂

silaethylene

ch2sih2

192

C₂H₅^-

Ethyl anion

c2h5-

193

C₂H₅⁺

Ethyl cation

c2h5+

194

C₂H₆⁺

ethane cation

c2h6+

195

GeH₃CH₃

methyl germane

geh3ch3

196

C₂H₇⁺

Ethane, protonated

c2h7+

197

LiN⁺

Lithium Nitride cation

lin+

198

BeN

Beryllium mononitride

ben

199

BeN^-

Beryllium mononitride anion

ben-

200

BN^-

boron nitride anion

bn-

201

AlN^-

aluminum mononitride anion

aln-

202

AlN⁺

aluminum mononitride cation

aln+

203

GaN

Gallium mononitride

gan

204

BN⁺

boron nitride cation

bn+

205

AlN

Aluminum nitride

aln

206

CN⁺

Cyano cation

cn+

207

Carbon monophosphide

208

CP^-

carbon monophosphide anion

cp-

209

CP⁺

carbon monophosphide cation

cp+

210

SiN

Silicon nitride

sin

211

SiN^-

silicon mononitride anion

sin-

212

SiN⁺

silicon mononitride cation

sin+

213

SiP^-

Silicon monophosphide anion

sip-

214

SiP⁺

Silicon monophosphide cation

sip+

215

TiN

Titanium mononitride

tin

216

PN^-

phosphorus nitride anion

pn-

217

PN⁺

phosphorus nitride cation

pn+

218

P₂

Phosphorus diatomic

219

P₂^-

phosphorus diatomic anion

p2-

220

P₂⁺

phosphorus diatomic cation

p2+

221

AsN

Arsenic mononitride

asn

222

AsP

Arsenic monophosphide

asp

223

SbN

Antimony nitride

sbn

224

As₂

Arsenic diatomic

as2

225

HNB

hydrogen nitrogen boron

hnb

226

HNC

hydrogen isocyanide

hnc

227

HCN^-

Hydrogen cyanide anion

hcn-

228

HCP

Phosphaethyne

hcp

229

NNH

Dinitrogen monohydride

nnh

230

HPO

Hydrogen phosphorus oxide

hpo

231

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

232

CNH₂

Aminomethylidyne radical

cnh2

233

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

234

H₂CN

Dihydrogen cyanide radical

h2cn

235

H₂CN⁺

hydrocyanonium cation

h2cn+

236

HCNH

methyleneazane

hcnh

237

HCNH⁺

N-protonated HCN

hcnh+

238

CH₂PH

Phosphaethene

ch3p

239

P₂H₄

Diphosphine

p2h4

240

CH₃PH₂

Methyl phosphine

ch3ph2

241

CH₃NH₃⁺

protonated methylamine

ch3nh3+

242

NH₃NH₃

Ammonia Dimer

nh3nh3

243

LiO^-

lithium oxide anion

lio-

244

LiO⁺

lithium oxide cation

lio+

245

NaO^-

sodium oxide anion

nao-

246

NaO⁺

sodium oxide cation

nao+

247

CuO

Copper Monoxide

cuo

248

BeO

beryllium oxide

beo

249

BeO^-

Beryllium monoxide anion

beo-

250

BeO⁺

Beryllium monoxide cation

beo+

251

BeS

beryllium sulfide

bes

252

MgO

magnesium oxide

mgo

253

MgO^-

magnesium oxide anion

mgo-

254

MgO⁺

magnesium oxide cation

mgo+

255

MgS

magnesium sulfide

mgs

256

MgS^-

magnesium sulfide anion

mgs-

257

MgS⁺

magnesium sulfide cation

mgs+

258

ZnO

zinc monoxide

zno

259

ZnS

Zinc sulfide

zns

260

BeS^-

Beryllium monosulfide anion

bes-

261

BeS⁺

Beryllium monosulfide cation

bes+

262

BO^-

boron monoxide anion

bo-

263

AlO

Aluminum monoxide

alo

264

AlO^-

Aluminum monoxide anion

alo-

265

AlO⁺

aluminum monoxide cation

alo+

266

boron sulfide

267

BS^-

boron monosulfide anion

bs-

268

BS⁺

boron monosulfide cation

bs+

269

AlS

Aluminum sulfide

als

270

AlS^-

aluminum monosulfide anion

als-

271

AlS⁺

aluminum monosulfide cation

als+

272

BO⁺

boron monoxide cation

bo+

273

carbon monosulfide

274

CS^-

carbon monosulfide anion

cs-

275

CS⁺

carbon monosulfide cation

cs+

276

SiO^-

silicon monoxide anion

sio-

277

SiO⁺

silicon monoxide cation

sio+

278

SiS^-

silicon monosulfide anion

sis-

279

SiS⁺

silicon monosulfide cation

sis+

280

CSe^-

Carbon monoselenide anion

cse-

281

CSe⁺

Carbon monoselenide cation

cse+

282

NS^-

nitrogen sulfide anion

ns-

283

NS⁺

nitrogen sulfide cation

ns+

284

PO^-

phosphorus monoxide anion

po-

285

PO⁺

phosphorus monoxide cation

po+

286

PS^-

phosphorus monosulfide anion

ps-

287

PS⁺

phosphorus monosulfide cation

ps+

288

AsO

Arsenic monoxide

aso

289

O₂⁺

diatomic oxygen cation

o2+

290

SO^-

sulfur monoxide anion

so-

291

S₂^-

sulfur diatomic anion

s2-

292

S₂⁺

sulfur diatomic cation

s2+

293

SeO^-

selenium monoxide anion

seo-

294

SeO⁺

selenium monoxide cation

seo+

295

SeS

Selenium monosulfide

ses

296

SeS^-

selenium monosulfide anion

ses-

297

SeS⁺

selenium monosulfide cation

ses+

298

TeO

Tellurium monoxide

teo

299

Se₂^-

selenium diatomic anion

se2-

300

Se₂⁺

selenium diatomic cation

se2+

301

Te₂

Tellurium diatomic

te2

302

NaOH

sodium hydroxide

naoh

303

MgOH

magnesium hydroxide

mgoh

304

CaOH

Calcium monohydroxide

caoh

305

HCS

Thioformyl radical

hcs

306

HCS^-

Thioformyl anion

hcs-

307

HCS⁺

Thioformyl cation

hcs+

308

HNO^-

Nitrosyl hydride anion

hno-

309

HNS

Sulfur imide

hns

310

HNS^-

Sulfur imide anion

hns-

311

HO₂^-

Hydroperoxy anion

ho2-

312

HS₂

Thiosulfeno radical

hs2

313

H₂CO

Formaldehyde

h2co

314

HOCH

hydroxycarbene

hoch

315

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

316

CH₃O

Methoxy radical

ch3o

317

CH₃S

thiomethoxy

ch3s

318

NH₃O

Ammonia Oxide

nh3o

319

H₂POH

Phosphinous acid

h2poh

320

H₃PO

Phosphine oxide

h3po

321

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

322

CH₃SeH

Methane selenol

ch3seh

323

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

324

H₂ONH₃

Water Ammonia Dimer

h2onh3

325

LiCl^-

lithium chloride anion

licl-

326

LiCl⁺

lithium chloride cation

licl+

327

NaF^-

sodium fluoride anion

naf-

328

Potassium Fluoride

329

NaCl^-

sodium chloride anion

nacl-

330

KCl

Potassium Chloride

kcl

331

CuF

Copper monofluoride

cuf

332

LiBr^-

lithium bromide anion

libr-

333

LiBr⁺

lithium bromide cation

libr+

334

CuCl

Copper monochloride

cucl

335

NaBr

Sodium Bromide

nabr

336

NaBr^-

sodium bromide anion

nabr-

337

NaBr⁺

sodium bromide cation

nabr+

338

KBr

Potassium Bromide

kbr

339

LiI

Lithium Iodide

lii

340

NaI

Sodium Iodide

nai

341

Potassium Iodide

342

LiF^-

lithium fluoride anion

lif-

343

BeF

Beryllium monofluoride

bef

344

BeF^-

Beryllium monofluoride anion

bef-

345

BeF⁺

Beryllium monofluoride cation

bef+

346

BeCl

beryllium monochloride

becl

347

MgF

Magnesium monofluoride

mgf

348

MgF^-

magnesium fluoride anion

mgf-

349

CaF

Calcium monofluoride

caf

350

MgCl

magnesium monochloride

mgcl

351

MgCl^-

magnesium monochloride anion

mgcl-

352

MgCl⁺

magnesium monochloride cation

mgcl+

353

CaCl

calcium monochloride

cacl

354

ZnF^-

Zinc monofluoride anion

znf-

355

ZnF⁺

Zinc monofluoride cation

znf+

356

ZnCl

Zinc monochloride

zncl

357

BeCl^-

beryllium monochloride anion

becl-

358

BeCl⁺

beryllium monochloride cation

becl+

359

BF^-

Boron monofluoride anion

bf-

360

BF⁺

Boron monofluoride cation

bf+

361

AlF^-

Aluminum monofluoride anion

alf-

362

AlF⁺

Aluminum monofluoride cation

alf+

363

BCl

boron monochloride

bcl

364

BCl^-

boron monochloride anion

bcl-

365

BCl⁺

boron monochloride cation

bcl+

366

AlCl

Aluminum monochloride

alcl

367

AlCl^-

aluminum monochloride anion

alcl-

368

AlCl⁺

aluminum monochloride cation

alcl+

369

BBr

Boron monobromide

bbr

370

AlI

Aluminum monoiodide

ali

371

CF^-

carbon monofluoride anion

cf-

372

CF⁺

carbon monofluoride cation

cf+

373

CCl

carbon monochloride

ccl

374

CCl^-

carbon monochloride anion

ccl-

375

CCl⁺

carbon monochloride cation

ccl+

376

SiF^-

silicon monofluoride anion

sif-

377

SiCl^-

silicon monochloride anion

sicl-

378

SiCl⁺

silicon monochloride cation

sicl+

379

nitrogen fluoride

380

NF^-

nitrogen monofluorine anion

nf-

381

NF⁺

nitrogen monofluoirde cation

nf+

382

NCl^-

nitrogen monochloride anion

ncl-

383

NCl⁺

nitrogen monochloride cation

ncl+

384

phosphorus monofluoride

385

PF^-

phosphorus monofluoride anion

pf-

386

PF⁺

phosphorus monofluoride cation

pf+

387

PCl

phosphorus chloride

pcl

388

PCl^-

phosphorus monochloride anion

pcl-

389

PCl⁺

phosphorus monochloride cation

pcl+

390

NBr

nitrogen monobromide

nbr

391

SbF

Antimony monofluoride

sbf

392

SbCl

Antimony monochloride

sbcl

393

FO^-

flourine oxide anion

fo-

394

FO⁺

fluorine monoxide cation

fo+

395

ClO^-

chlorine monoxide anion

clo-

396

SF^-

sulfur monofluoride anion

sf-

397

SCl^-

sulfur monochloride anion

scl-

398

BrO^-

Bromine monoxide anion

bro-

399

Iodine monoxide

400

ClF^-

clorine monofluoride anion

clf-

401

Cl₂^-

chlorine diatomic anion

cl2-

402

BrF^-

bromine fluoride anion

brf-

403

BrF⁺

bromine fluoride cation

brf+

404

BrCl^-

bromine chloride anion

brcl-

405

BrCl⁺

bromine chloride cation

brcl+

406

Iodine monofluoride

407

ICl

Iodine monochloride

icl

408

IBr

Iodine monobromide

ibr

409

I₂

Iodine diatomic

410

I₂⁺

Iodine diatomic cation

i2+

411

HCCl

Chloromethylene

hccl

412

CHBr

bromomethylene

chbr

413

DOCl

Hypochlorous acid-d

docl

414

HOBr

Hypobromous acid

hobr

415

HOBr⁺

Hypobromous acid cation

hobr+

416

HOI

Hypoiodous acid

hoi

417

FHF

Hydrogen difluoride

fhf

418

FHF^-

Hydrogen difluoride anion

fhf-

419

NH₂F

monofluoroamine

nh2f

420

H₂F₂

Hydrogen fluoride dimer

h2f2

421

CD₃F

methylfluoride-d3

cd3f

422

CD₃Cl

methyl chloride d3

cd3cl

423

CH₃Cl⁺

Methyl chloride cation

ch3cl+

424

CH₃I

methyl iodide

ch3i

425

SiH₃I

Silyl Iodide

sih3i

426

Ne₂

Neon diatomic

ne2

427

C₃H₃

Propargyl radical

propargyl

428

C₃H₃^-

Propargyl anion

c3h3-

429

C₃H₃⁺

cyclopropenyl cation

cpr+

430

C₃H₃⁺

Propargyl cation

c3h3+

431

C₃H₅⁺

Allyl cation

allyl+

432

CH₃CHCH

1-propenyl radical

ch3chch

433

Zn(CH₃)₂

dimethyl zinc

dmz

434

C₃H₆

Cyclopropane

c3h6

435

SiH₂(CH₃)₂

dimethylsilane

dms

436

CN₂

3H-Diazirin-3-ylidene

cn2

437

NCN

Cyanoimidogen

ncn

438

N₃^-

azide anion

n3-

439

HCNN

diazomethyl radical

hcnn

440

CH₂N₂

diazirine

ch2n2

441

CH₂NN

diazomethane

ch2nn

442

CH₃CN⁺

Acetonitrile cation

ch3cn+

443

CH₃NC

methyl isocyanide

ch3nc

444

CH₃CHN

methylmethaniminyl radical

ch3chn

445

NHCHNH₂

aminomethanimine

cn2h4

446

C₂H₅N

Aziridine

c2h5n

447

CH₂CHNH₂

aminoethene

448

CH₂NCH₃

N-methylmethanimine

nmm

449

CH₃CHNH

ethanimine

450

NH₂BHNH₂

diaminoborane

nh2bhnh2

451

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

452

CH₃NHCH₃

Dimethylamine

ch3nhch3

453

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

454

Li₂O⁺

dilithium oxide cation

li2o+

455

CNO^-

fulminate

cno-

456

NCO^-

cyanate

nco-

457

SCN

thiocyanato radical

scn

458

SCN^-

thiocyanide anion

scn-

459

BO₂

Boron dioxide

bo2

460

BO₂^-

Boron dioxide anion

bo2-

461

BO₂⁺

Boron dioxide cation

bo2+

462

N₂O⁺

Nitrous oxide cation

n2o+

463

NNS

Nitrogen sulfide

nns

464

PPO

Phosphorus oxide phosphide

ppo

465

CO₂

Carbon dioxide

co2

466

CO₂^-

Carbon dioxide anion

co2-

467

CO₂⁺

Carbon dioxide cation

co2+

468

OCS⁺

Carbonyl sulfide cation

cos+

469

SiO₂

silicon dioxide

sio2

470

CS₂^-

Carbon disulfide anion

cs2-

471

CS₂⁺

Carbon disulfide cation

cs2+

472

GeS₂

Germanium disulfide

ges2

473

SCTe

Carbon sulfide Telluride

scte

474

NO₂^-

Nitrogen dioxide anion

no2-

475

PO₂

Phosphorus dioxide

po2

476

PO₂^-

Phosphorus dioxide anion

po2-

477

PO₂⁺

Phosphorus dioxide cation

po2+

478

AsO₂

Aresenic dioxide

aso2

479

O₃^-

Ozone anion

o3-

480

O₃⁺

Ozone cation

o3+

481

SO₂^-

Sulfur dioxide anion

so2-

482

SO₂⁺

Sulfur dioxide cation

so2+

483

S₃^-

Sulfur trimer anion

s3-

484

TeO₂

Tellurium Dioxide

teo2

485

CS₂H⁺

Carbon disulfide, protonated

cs2h+

486

HNCO

Isocyanic acid

hnco

487

HOCN

cyanic acid

hocn

488

HCO₂^-

formate anion

hco2-

489

HNNO

nitrosoazane

hnno

490

HCOO

formate neutral radical

hcoo

491

HOCO⁺

Hydrocarboxyl cation

hoco+

492

HNO₂

Nitrous acid

hno2

493

HNO₂⁺

nitrous acid cation

hno2+

494

CH₂CO⁺

Ketene cation

ch2co+

495

HCCOH

ethynol

hccoh

496

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

497

CH₂O₂

Dioxirane

diox

498

H₂O₃

Hydrogen trioxide

h2o3

499

NaOCH₃

Sodium methoxide

naoch3

500

CH₂CHO

Vinyloxy radical

ch2cho

501

CH₃CO

Acetyl radical

ch3co

502

CH₃CO^-

Acetyl anion

ch3co-

503

CH₃CO⁺

acetyl cation

ch3co+

504

CHONH₂

formamide

505

CH₂OOH

CH2OOH radical

ch2ooh

506

CH₃OO

methylperoxy radical

ch3oo

507

CH₃OO^-

methylperoxy anion

ch3oo-

508

CH₃OO⁺

methylperoxy cation

ch3oo+

509

CH₂CHOH

ethenol

ch2choh

510

H₂CONH₂⁺

protonated formamide

h2conh2+

511

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

512

CH₂(OH)₂

methanediol

ch2o2h2

513

CH₃OOH

Methyl peroxide

ch3ooh

514

H₂OH₂CO

water formaldehyde dimer

h2oh2co

515

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

516

CH₃CH₂O

Ethoxy radical

ethoxy

517

CH₃OCH₂

methoxymethyl radical

ch3och2

518

CH₃CH₂OH

Ethanol

etoh

519

CH₃OCH₃

Dimethyl ether

meome

520

CH₃OHH₂O

methanol water dimer

ch3ohh2o

521

H₂OCH₃OH

water methanol dimer

h2och3oh

522

ZnF₂

Zinc difluoride

znf2

523

FCN

Cyanogen fluoride

fcn

524

ClCN

chlorocyanogen

clcn

525

ICN

Cyanogen iodide

icn

526

BeF₂

Beryllium fluoride

bef2

527

MgF₂

Magnesium fluoride

mgf2

528

BeCl₂

Beryllium chloride

becl2

529

MgCl₂

Magnesium dichloride

mgcl2

530

CaCl₂

Calcium Chloride

cacl2

531

ZnCl₂

Zinc dichloride

zncl2

532

CaF₂

Calcium difluoride

caf2

533

BrNO

Nitrosyl bromide

brno

534

INO

Nitrosyl iodide

ino

535

CF₂^-

Difluoromethylene anion

cf2-

536

CF₂⁺

Difluoromethylene cation

cf2+

537

CCl₂

dichloromethylene

ccl2

538

CCl₂^-

dichloromethylene anion

ccl2-

539

CCl₂⁺

dichloromethylene cation

ccl2+

540

SiCl₂

Dichlorosilylene

sicl2

541

GeF₂

Germanium difluoride

gef2

542

FOO

Dioxygen monofluoride radical

foo

543

ClOO

chloroperoxy radical

cloo

544

ClOO⁺

chloroperoxy cation

cloo+

545

OClO⁺

Chlorine dioxide cation

oclo+

546

ClS₂

Sulfur chloride

cls2

547

NF₂

Difluoroamino radical

nf2

548

NF₂⁺

Difluoroamino cation

nf2+

549

F₂O

Difluorine monoxide

f2o

550

SF₂^-

sulfur difluoride anion

sf2-

551

SF₂⁺

sulfur difluoride cation

sf2+

552

Cl₂O

Dichlorine monoxide

cl2o

553

SCl₂

Sulfur dichloride

scl2

554

BrOCl

Bromine hypochlorite

brocl

555

BrOBr

Bromine oxide

brobr

556

F₃^-

trifluoride anion

f3-

557

Cl₃^-

trichloride anion

cl3-

558

I₃^-

triiodide

i3-

559

HCCF⁺

fluoroacetylene cation

hccf+

560

HFCO

formyl fluoride

hfco

561

COHCl

Formyl chloride

cohcl

562

COHBr

Formyl bromide

cohbr

563

BHF₂

Difluoroborane

bhf2

564

BHCl₂

Borane, dichloro-

bhcl2

565

HOClO

Chlorous acid

hoclo

566

CH₂FCl

fluorochloromethane

ch2fcl

567

CH₂FI

fluoroiodomethane

ch2fi

568

CH₂ClI

chloroiodomethane

ch2cli

569

CH₂BrI

bromoiodomethane

ch2bri

570

CH₂I₂

Diiodomethane

ch2i2

571

CH₂CHF⁺

fluoroethene cation

ch2chf+

572

C₂H₃Cl

Ethene, chloro-

ch2chcl

573

C₂H₃Br

vinyl bromide

c2h3br

574

C₂H₃I

Vinyl iodide

c2h3i

575

CH₃OCl

methyl hypochlorite

ch3ocl

576

C₂H₅F

fluoroethane

c2h5f

577

CH₃CH₂Cl

Ethyl chloride

c2h5cl

578

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

579

C₂H₅I

Ethyl iodide

c2h5i

580

KrF₂

Krypton difluoride

krf2

581

XeF₂

Xenon difluoride

xef2

582

C₄⁺

Carbon tetramer cation

c4+

583

C₂H₃CCH

1-Buten-3-yne

c2h3cch

584

C₄H₄

cyclobutadiene

cbd

585

H₂CCCCH₂

Butatriene

h2cccch2

586

C₄H₆

Cyclobutene

c822355

587

C₄H₆

Methylenecyclopropane

c6142730

588

CH₂CCHCH₃

1,2-Butadiene

butad12

589

CH₂CHCHCH₂

1,3-Butadiene

c106990

590

CH₃CCCH₃

2-Butyne

c503173

591

CH₃CHCHCH₂

methylallyl radical

c4h7

592

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

593

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

594

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

595

B(CH₃)₃

trimethylborane

bme3

596

Al(CH₃)₃

trimethyl aluminum

tma

597

C(CH₃)₃

Tert-butyl radical

tbutyl

598

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

599

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

600

CH₃CH(CH₃)CH₃

Isobutane

isobutane

601

SiH(CH₃)₃

trimethylsilane

trimsi

602

C₂N₂⁺

Cyanogen cation

c2n2+

603

P₄

Phosphorus tetramer

604

HCCCN

Cyanoacetylene

hcccn

605

C₃H₃N

acrylonitrile

ch2chcn

606

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

607

CH₅N₃

Guanidine

guanidine

608

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

609

CH₆N₃⁺

guanidinium

ch6n3+

610

C₃H₇N

Cyclopropylamine

cpram

611

C₃H₇N

Azetidine

azet

612

C₂H₈N₂

Ethylenediamine

ethdiam

613

CH₃NHNHCH₃

dimethyl hydrazine

dmh

614

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

615

N(CH₃)₃

Trimethylamine

trimeam

616

As(CH₃)₃

trimethyl arsine

tmas

617

Li₂O₂

dilithium dioxide

li2o2

618

B₂O₂

Diboron dioxide

b2o2

619

CO₃

Carbon trioxide

co3

620

CO₃^--

carbonate

co3--

621

NO₃

Nitrogen trioxide

no3

622

NO₃⁺

nitrogen trioxide cation

no3+

623

SO₃^-

Sulfur trioxide anion

so3-

624

SO₃^--

Sulfate dianion

so3--

625

SO₃⁺

Sulfur trioxide cation

so3+

626

SeO₃

selenium trioxide

seo3

627

TeO₃

Tellurium trioxide

teo3

628

HCO₃^-

bicarbonate anion

hco3-

629

HNO₃

Nitric acid

hno3

630

HSO₃

Hydroxysulfonyl radical

hso3

631

C₂H₂CO

cyclopropenone

c2h2co

632

HCCCHO

2-propynal

hcccho

633

C₂H₂O₂

Ethanedial

c2h2o2

634

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

635

H₂CO₃

Carbonic acid

h2co3

636

H₂CS₃

thiocarbonic acid

h2cs3

637

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

638

C₂H₃NO

Nitrosoethylene

c2h3no

639

CH₃COO^-

acetate anion

ch3coo-

640

CH₃ONO

Methyl nitrite

ch3ono

641

H₃BO₃

Boric acid

h3bo3

642

H₃CO₃⁺

carbonic acid, protonated

h3co3+

643

C₃H₄O

2-Propyn-1-ol

c107197

644

C₃H₄O

allenol

c9000071

645

C₃H₄O

Cyclopropanone

cpone

646

C₃H₄O

Methylketene

c6004440

647

NH₂CONH₂⁺

Urea cation

urea+

648

NH₂CSNH₂

Thiourea

thiourea

649

C₂H₄O₂

1,3-dioxetane

c2h4o2

650

CH₃COOH

Acetic acid

ch3cooh

651

CH₃OCHO

methyl formate

ch3ocho

652

CHOCH₂OH

hydroxy acetaldehyde

haa

653

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

654

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

655

HCOOHH₂O

Formic acid water dimer

hcoohh2o

656

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

657

CH₃CONH₂

Acetamide

acetamide

658

C₂H₅OO

ethylperoxy radical

c2h5oo

659

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

660

C₃H₆O

Propylene oxide

prox

661

CH₃COCH₃

Acetone

acetone

662

CH₃COCH₃^-

acetone anion

ch3coch3-

663

C₃H₆S

Thietane

thietane

664

C₃H₆S

Thiirane, methyl-

methiirane

665

CH₃CSCH₃

Thioacetone

ch3csch3

666

C₂H₆O₂

1,2-Ethanediol

ethdiol

667

CH₃OOCH₃

dimethylperoxide

dmp

668

CH₃SOCH₃

Dimethyl sulfoxide

dmso

669

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

670

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

671

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

672

HOCH₂CH₂NH₂

monoethanolamine

mea

673

C₃H₇OH

1-Propanol

proh

674

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

675

C₃H₇SH

1-Propanethiol

prsh

676

CH₃CHSHCH₃

2-Propanethiol

isoprsh

677

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

678

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

679

Na₂F₂

Sodium Fluoride Dimer

na2f2

680

Na₂Cl₂

Disodium dichloride

na2cl2

681

C₂F₂

difluoroacetylene

c2f2

682

C₂Cl₂

dichloroacetylene

c2cl2

683

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

684

ClNO₂

Nitryl chloride

clno2

685

BrONO

Bromine nitrite

brono

686

N₂F₂

(Z)-Difluorodiazene

n2f2_z

687

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

688

COFCl

Carbonic chloride fluoride

cofcl

689

CCl₂O

Phosgene

cl2co

690

Cl₂CS

Thiophosgene

cl2cs

691

COBr₂

Carbonic dibromide

cobr2

692

BF₃

Borane, trifluoro-

bf3

693

BF₃^-

Borane, trifluoro- anion

bf3-

694

AlF₃

Aluminum trifluoride

alf3

695

AlF₂Cl

Aluminum chloride difluoride

alclf2

696

AlFCl₂

Aluminum dichloride fluoride

alcl2f

697

BCl₃⁺

Boron Trichloride cation

bcl3+

698

AlCl₃

Aluminum trichloride

alcl3

699

BBr₃

Boron tribromide

bbr3

700

AlBr₃

Aluminum Bromide

albr3

701

ClO₃

Chlorine trioxide

clo3

702

ClO₃^-

chlorate anion

clo3-

703

BrO₃^-

Bromate anion

bro3-

704

CF₃

Trifluoromethyl radical

cf3

705

CCl₃

Trichloromethyl radical

ccl3

706

CCl₃^-

Trichloromethyl anion

ccl3-

707

CCl₃⁺

Trichloromethyl cation

ccl3+

708

SiCl₃

trichlorosilyl radical

sicl3

709

SiCl₃⁺

trichlorosilyl cation

sicl3+

710

FOOF

Perfluoroperoxide

foof

711

F₂SO

Thionyl Fluoride

f2so

712

FSSF

Difluorodisulfane

fssf

713

S₂F₂

Thio-thionyl fluoride

s2f2

714

SOCl₂

thionyl chloride

socl2

715

SeOCl₂

selenium oxychloride

seocl2

716

NF₃^-

Nitrogen trifluoride anion

nf3-

717

NF₃⁺

Nitrogen trifluoride cation

nf3+

718

PF₃

Phosphorus trifluoride

pf3

719

AsF₃

Arsenic trifluoride

asf3

720

PCl₃

Phosphorus trichloride

pcl3

721

SbF₃

Antimony Trifluoride

sbf3

722

SbCl₃

Antimony Trichloride

sbcl3

723

PBr₃

Phosphorus tribromide

pbr3

724

AsBr₃

Arsenic tribromide

asbr3

725

NI₃

Nitrogen triiodide

ni3

726

PI₃

Phosphorus triiodide

pi3

727

ClSSCl

Disulfur dichloride

s2cl2

728

SF₃

Sulfur trifluoride

sf3

729

BrF₃

Bromine trifluoride

brf3

730

IF₃

iodone trifluoride

if3

731

CHF₂Cl

difluorochloromethane

chf2cl

732

CHFCl₂

fluorodichloromethane

chfcl2

733

CDCl₃

trichloromethane-d

cdcl3

734

CHCl₃

Chloroform

chcl3

735

SiHCl₃

Trichlorosilane

sihcl3

736

CHF₂I

difluoroiodomethane

chf2i

737

CHFClI

fluorochloroiodomethane

chfcli

738

CHCl₂I

dichloroiodomethane

chcl2i

739

CHClBr₂

Methane, dibromochloro-

chclbr2

740

CHBr₃

bromoform

chbr3

741

CHI₃

Iodoform

chi3

742

C₂H₂F₂

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

c2h2f2e

743

C₂H₂F₂

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

c2h2f2z

744

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

745

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

746

CHClCHCl

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

chclchcle

747

CHClCHCl

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

chclchclz

748

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

749

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

750

CH₃COF

Acetyl fluoride

ch3cof

751

CH₂ClCHO

chloroacetaldehyde

ch2clcho

752

CH₃COCl

Acetyl Chloride

ch3cocl

753

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

754

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

755

CH₂CFCH₃

2-fluoropropene

2fpro

756

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

757

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

758

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

759

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

760

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

761

CH₃CH₂CH₂Br

n-propyl bromide

prbr

762

CH₃CHBrCH₃

i-propyl bromide

iprbr

763

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

764

C₅H₅

cyclopentadienyl radical

c5h5

765

C₅H₅^-

cylopentadienyl anion

c5h5-

766

C₅H₆

1,3-Cyclopentadiene

c542927

767

C₅H₆

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

c78808

768

C₅H₆

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

c2004695

769

C₅H₆

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

c1574409

770

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

771

C₅H₆

Cyclopropylacetylene

c6746947

772

C₅H₇

1,3-pentadienyl radical

pdyl

773

C₅H₇

cyclopentenyl radical

cpyl

774

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

775

C₅H₈

1,2-Pentadiene

c591957

776

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

777

C₅H₈

1,3-Pentadiene, (E)-

c2004708

778

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

779

C₅H₈

1,4-Pentadiene

c591935

780

C₅H₈

1-pentyne

a1pentyne

781

C₅H₈

2,3-Pentadiene

c591968

782

C₅H₈

Cyclobutane, methylene-

c1120565

783

C₅H₈

Cyclopentene

c142290

784

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

785

C₅H₁₀

1-Butene, 2-methyl-

c563462

786

C₅H₁₀

2-Butene, 2-methyl-

c513359

787

C₅H₁₀

2-Pentene, (E)-

c646048

788

C₅H₁₀

2-Pentene, (Z)-

c627203

789

C₅H₁₀

Cyclopentane

c287923

790

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

791

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

792

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

793

C₅H₁₂

Butane, 2-methyl-

buta2

794

C₅H₁₂

Pentane

pentane

795

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

796

Si(CH₃)₄

tetramethylsilane

tms

797

N₂O₃

Dinitrogen trioxide

n2o3

798

C₃H₂N₂

Malononitrile

c3h2n2

799

C₃H₃N₂

imidazolyl radical

800

C₃H₃N₂^-

imidizolyl anion

im-

801

C₂H₃N₃

1H-1,2,4-Triazole

c288880

802

C₄H₄N

pyrrolide radical

c4h4n

803

C₄H₄N^-

pyrrolide anion

c4h4n-

804

C₃H₄N₂

1H-Pyrazole

1hpyraz

805

C₄H₅N

(E)-2-Butenenitrile

c627269

806

C₄H₅N

(Z)-2-Butenenitrile

c1190767

807

C₄H₅N

2H-pyrrole

pyrrole2

808

C₄H₅N

3H-pyrrole

pyrrole3

809

C₄H₅N

Cyclopropanecarbonitrile

c5500210

810

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

811

C₃H₆N₂

3-Aminopropionitrile

c151188

812

C₅H₈

Bicyclo[2.1.0]pentane

c185944

813

C₅H₈

Spiropentane

c157404

814

C₄H₉N

Cyclobutylamine

cbam

815

C₄H₉N

Pyrrolidine

pyrrolidine

816

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

817

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

818

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

819

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

820

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

821

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

822

C₃O₂⁺

Carbon suboxide cation

c3o2+

823

CaCO₃

Calcium Carbonate

caco3

824

ONONO

Nitrosyl nitrite

onono

825

PO₄^---

phosphate

po4---

826

SO₄^--

sulfate

so4--

827

HOONO₂

peroxy nitric acid

hoono2

828

HSO₄^-

bisulfate anion

hso4-

829

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

830

C₃H₂O₂

Propiolic acid

c3h2o2

831

CHOCOOH

oxo acetic acid

oaa

832

H₂SO₄

Sulfuric acid

h2so4

833

H₂SeO₄

Selenic acid

h2seo4

834

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

835

CH₃NO₃

Methyl nitrate

ch3no3

836

H₃PO₄

Phosphoric Acid

h3po4

837

C₄H₄O⁺

Furan cation

furan+

838

C₄H₄S

Thiophene

furans

839

C₃H₄O₂

β–Propiolactone

beta

840

C₃H₄O₂

2-Propenoic acid

propenoic2

841

C₃H₄O₂

Methyl glyoxal

megly

842

C₃H₄O₂

propanedial

843

C₃H₄O₂

propenalol

844

HOCHCCHOH

allenediol

aldiol

845

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

846

C₂H₄O₃

trioxolane124

triox

847

HOCH₂COOH

Hydroxyacetic acid

hac

848

CH₂CHCONH₂

Acrylamide

c79061

849

CH₅N₃S

Hydrazinecarbothioamide

c79196

850

H₂NCH₂COOH

Glycine

glycine

851

C₄H₆O

cis-2-butenal

butenal2c

852

C₄H₆O

Cyclobutanone

cbutone

853

C₄H₆O

Furan, 2,3-dihydro-

furan23h

854

C₄H₆O

Furan, 2,5-dihydro-

furan25h

855

CH₂CHOCHCH₂

Vinyl ether

vinylether

856

CHOCHCHCH₃

2-Butenal

butenal2

857

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

858

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

859

C₂H₆N₂O

Urea, methyl-

c598505

860

C₃H₆O₂

1,3-Dioxolane

dioxolane

861

CH₃CH₂COOH

Propanoic Acid

propanoic

862

CH₃COOCH₃

methyl acetate

aame

863

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

864

C₃H₇NO

dimethylformamide

dmf

865

C₃H₇NO

Propanamide

propanam

866

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

867

C₄H₈O

Cyclobutanol

c2919235

868

C₄H₈O

Furan, tetrahydro-

thf

869

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

870

CH₃COCH₂CH₃

2-Butanone

buta2one

871

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

872

CHOCH₂CH₂CH₃

Butanal

butanal

873

C₃H₈O₂

1,3-Propanediol

c504632

874

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

875

C₃H₈O₂

Methane, dimethoxy-

c109875

876

C₃H₈O₂

Propylene glycol

c57556

877

C₃H₈S₂

1,3-Propanedithiol

c109808

878

C₄H₁₀O

1-Butanol

butanol1

879

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

880

C₄H₁₀O

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

butanol2

881

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

882

C₄H₁₀O

Ethoxy ethane

etoet

883

C₄H₁₀O

Propane, 2-methoxy-

c598538

884

C₄H₁₀O⁺

1-Butanol cation

butanol1+

885

C₂H₅SC₂H₅

Diethyl sulfide

etset

886

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

887

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

888

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

889

FNO₃

Fluorine nitrate

fno3

890

ClONO₂

Chlorine nitrate

clono2

891

TiCl₄

Titanium tetrachloride

ticl4

892

ClO₄^-

perchlorate anion

clo4-

893

BF₄^-

tetrafluoroboron anion

bf4-

894

ClFO₃

Perchloryl fluoride

clfo3

895

SO₂F₂

Sulfuryl fluoride

so2f2

896

SO₂Cl₂

Sulfuryl chloride

so2cl2

897

F₃NO

Nitrogen trifluoride oxide

f3no

898

F₃PO

Phosphoryl fluoride

pf3o

899

Cl₃PO

Phosphoryl chloride

pcl3o

900

CF₄

Carbon tetrafluoride

cf4

901

SiF₄

Silicon tetrafluoride

sif4

902

CFCl₃

Trichloromonofluoromethane

cfcl3

903

CCl₄

Carbon tetrachloride

ccl4

904

CCl₄⁺

Carbon tetrachloride cation

ccl4+

905

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

906

SiCl₄

Silane, tetrachloro-

sicl4

907

CF₃I

trifluoroiodomethane

cf3i

908

CBrCl₃

Methane, bromotrichloro-

cbrcl3

909

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

910

GeCl₄

Germanium Tetrachloride

gecl4

911

CCl₃I

trichloroiodomethane

ccl3i

912

CFClBrI

fluorochlorobromoiodomethane

cfclbri

913

CF₂I₂

difluorodiiodomethane

cf2i2

914

CCl₂I₂

dichlorodiiodomethane

ccl2i2

915

CBr₃I

tribromoiododmethane

cbr3i

916

GeBr₄

Germanium tetrabromide

gebr4

917

CI₄

tetraiodomethane

ci4

918

SiI₄

silicon tetraiodide

sii4

919

SCl₄

Sulfur tetrachloride

scl4

920

C₂HF₃

Trifluoroethylene

c2hf3

921

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

922

CHClCCl₂

Trichloroethylene

chclccl2

923

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

924

HClO₄

perchloric acid

hclo4

925

HSO₃F

Fluorosulfonic acid

hso3f

926

CF₃OH

trifluoromethanol

cf3oh

927

CHClCCHCl

1,3-dichloroallene

chclcchcl

928

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

929

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

930

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

931

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

932

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

933

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

934

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

935

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

936

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

937

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

938

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

939

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

940

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

941

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

942

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

943

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

944

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

945

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

946

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

947

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

948

CH₃CClCHCH₃

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

bute2cl2e

949

CH₃CClCHCH₃

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

bute2cl2z

950

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

951

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

952

C₄H₉F

1-fluorobutane

butaf1

953

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

954

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

955

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

956

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

957

XeF₄

Xenon tetrafluoride

xef4

958

C₆H₄

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

c6h4e

959

C₆H₄

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

c6h4z

960

C₆H₄

Benzyne

benzyne

961

C₆H₅

phenyl

962

C₆H₅^-

phenyl anion

phenyl-

963

C₆H₆

2,4-Hexadiyne

hexadiyne

964

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

965

C₆H₆

Benzene

benzene

966

C₆H₆

Trimethylenecycopropane

tmcp

967

C₆H₆⁺

Benzene cation

c6h6+

968

C₆H₈

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

c821078

969

C₆H₈

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

hexatri135

970

C₆H₈

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

hetr234c

971

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

972

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

973

C₆H₈

3-Methylenecyclopentene

c930267

974

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

975

C₆H₈

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

c30830207

976

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

977

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

978

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

979

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

980

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

981

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

982

C₆H₁₀

1-Hexyne

hexyne1

983

C₆H₁₀

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

hexdi24ee

984

C₆H₁₀

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

hexdi24ez

985

C₆H₁₀

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

hexdi24zz

986

C₆H₁₀

2-Hexyne

c764352

987

C₆H₁₀

cyclohexene

988

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

989

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

990

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

991

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

992

C₆H₁₂

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

dmcb12t

993

C₆H₁₂

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

dmcb13t

994

C₆H₁₂

(E)-2-Hexene

e2hexene

995

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

996

C₆H₁₂

(E)-hex-3-ene

e3hexene

997

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

998

C₆H₁₂

(Z)-hex-2-ene

z2hexene

999

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1000

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1001

C₆H₁₂

3-methylenepentane

c760214

1002

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1003

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1004

C₆H₁₂

Cyclohexane

cyclohexane

1005

C₆H₁₂

Cyclopentane, methyl-

c96377

1006

C₆H₁₂

Ethylcyclobutane

c4806615

1007

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1008

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1009

C₆H₁₄

Hexane

hexane

1010

C₆H₁₄

Pentane, 2-methyl-

penta2

1011

C₆H₁₄

Pentane, 3-methyl-

penta3

1012

C₄N₂

2-Butynedinitrile

c4n2

1013

C₂H₂N₄

sym-tetrazine

ttz

1014

C₃H₃N₃

1,3,5-Triazine

triazine135

1015

CH₃N₅

5-Aminotetrazole

c4418615

1016

C₄H₄N₂

1,3-Diazine

diazine13

1017

C₄H₄N₂

Pyrazine

pyrazine

1018

C₄H₄N₂

Pyridazine

pyridazine

1019

C₄H₄N₂

Succinonitrile

c110612

1020

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1021

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1022

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1023

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1024

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1025

C₅H₅N

Pyridine

pyridine

1026

B₃N₃H₆

borazine

1027

C₆H₆

Fulvene

fulvene

1028

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1029

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1030

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1031

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1032

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1033

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1034

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1035

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1036

C₅H₉N

Pentanenitrile

c110598

1037

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1038

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1039

C₅H₁₁N

Cyclopentanamine

cypentam

1040

C₅H₁₁N

Piperidine

piper

1041

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1042

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1043

Li₂CO₃

Lithium Carbonate

li2co3

1044

Na₂CO₃

Sodium Carbonate

na2co3

1045

C₂O₄^--

oxalate anion

c2o4

1046

N₂O₄

Dinitrogen tetroxide

n2o4

1047

C₂H₃NO₃

Oxamic acid

oxamic

1048

C₄H₄O₂

2(5H)-Furanone

furanone

1049

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1050

C₂H₄N₂O₂

Oxalamide

oxalamide

1051

C₂H₄CO₃

Ethylene carbonate

etco3

1052

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1053

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1054

C₂H₄O₄

Formic acid dimer

fadimer

1055

C₄H₅NO

3-Methylisoxazole

isox3m

1056

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1057

C₄H₅NS

4-Methylthiazole

c693958

1058

C₅H₆O

2-methylfuran

furan2m

1059

C₅H₆O

3-Methylfuran

furan3m

1060

C₅H₆S

Thiophene, 2-methyl-

c554143

1061

C₅H₆S

Thiophene, 3-methyl-

c616444

1062

C₄H₆O₂

γ–Butyrolactone

c96480

1063

C₄H₆O₂

2,3-Butanedione

c431038

1064

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1065

C₄H₆O₂

Crotonic Acid

crot

1066

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1067

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1068

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1069

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1070

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1071

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1072

C₄H₆OS

Vinyl sulfoxide

c1115157

1073

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1074

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1075

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1076

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1077

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1078

C₄H₇NO

2-Pyrrolidinone

c616455

1079

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1080

C₄H₇NO

Methacrylamide

c79390

1081

C₄H₇NO

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

c1120645

1082

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1083

C₃H₇ONO

Propyl nitrite

prono

1084

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1085

CH₃CH(NH₂)COOH

Alanine

alanine

1086

CH₃NHCH₂COOH

Sarcosine

sarcosine

1087

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1088

NH₂COOC₂H₅

Urethane

urethane

1089

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1090

C₅H₈O

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

c1487156

1091

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1092

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1093

C₄H₈O₂

1,3-Dioxane

dioxan13

1094

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1095

C₄H₈O₂

1,4-Dioxane

dioxan14

1096

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1097

C₄H₈OS

s-Ethyl thioacetate

c625605

1098

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1099

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1100

C₄H₉NO

Butanamide

c541355

1101

C₄H₉NO

Propanamide, 2-methyl-

c563837

1102

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1103

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1104

C₅H₁₀O

2-Pentanone

mpk

1105

C₅H₁₀O

Cyclopentanol

c96413

1106

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1107

C₅H₁₀O

Pentanal

pal

1108

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1109

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1110

C₅H₁₀S

Cyclopentanethiol

c1679078

1111

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1112

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1113

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1114

C₄H₁₀O₂

1,3-Butanediol

budiol13

1115

C₄H₁₀O₂

1,4-Butanediol

budiol14

1116

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1117

C₄H₁₀OS

Diethyl sulfoxide

c70291

1118

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1119

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1120

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1121

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1122

C₅H₁₂O

1-Pentanol

pentanol1

1123

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1124

C₅H₁₂O

2-Pentanol

peol2

1125

C₅H₁₂O

3-Pentanol

pentan3ol

1126

C₅H₁₂O

Butane, 1-methoxy-

meobu

1127

C₅H₁₂O

Propane, 1-ethoxy-

proet

1128

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1129

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1130

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1131

C₅H₁₂S

1-Pentanethiol

c110667

1132

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1133

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1134

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1135

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1136

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1137

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1138

C₅H₁₂S

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

c6163640

1139

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1140

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1141

B₂F₄

Diboron tetrafluoride

b2f4

1142

C₂F₄

Tetrafluoroethylene

c2f4

1143

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1144

C₂FCl₃

fluorotrichloroethene

c2fcl3

1145

C₂Cl₄

Tetrachloroethylene

c2cl4

1146

PF₅

Phosphorus pentafluoride

pf5

1147

AsF₅

Arsenic pentafluoride

asf5

1148

PCl₅

Phosphorus pentachloride

pcl5

1149

SF₅

Sulfur pentafluoride

sf5

1150

SbCl₅

Antimony pentachloride

sbcl5

1151

BrF₅

bromine pentafluoride

brf5

1152

ClF₅

chlorinepentafluoride

clf5

1153

IF₅

pentafluoroiodine

if5

1154

CF₃CHO

trifluoroacetaldehyde

cf3cho

1155

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1156

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1157

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1158

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1159

CF₃COOH

trifluoroacetic acid

cf3cooh

1160

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1161

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1162

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1163

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1164

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1165

C₄H₈Cl₂

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

c2211678

1166

C₄H₈Cl₂

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

c4028562

1167

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1168

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1169

C₆H₅CH₂

benzyl radical

benzyl

1170

C₆H₅CH₃

toluene

1171

C₇H₈

cycloheptatriene

cht

1172

C₇H₈

Norbornadiene

norbor

1173

C₇H₈

Quadricyclane

qucy

1174

C₇H₁₂

Norbornane

nor

1175

C₇H₁₄

cycloheptane

c7h14

1176

C₇H₁₆

2-methylhexane

2mhex

1177

C₇H₁₆

3-methylhexane

hex3m

1178

C₇H₁₆

heptane

1179

C₆H₇N

2-Methylpyridine

1180

C₆H₅NH₂

aniline

1181

C₆H₁₃N

2-Methylpiperidine

pip2m

1182

C₆H₁₃N

cyclohexanamine

cham

1183

C₆H₁₅N

triethylamine

tea

1184

N₂O₅

Dinitrogen pentoxide

n2o5

1185

C₄H₂O₃

Maleic Anhydride

malan

1186

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1187

C₅H₄O₂

furfural

1188

C₆H₅O

phenoxy radical

phenoxy

1189

C₅H₅NO

2(1H)-Pyridinone

c72762006

1190

C₅H₅NO

2(3H)-Pyridinone

c9000048

1191

C₅H₅NO

2(5H)-Pyridinone

c9000037

1192

C₅H₅NO

2-Pyridinol

c109104

1193

C₅H₅NO

3(2H)-Pyridinone

c9000004

1194

C₅H₅NO

3(4H)-Pyridinone

c9000026

1195

C₅H₅NO

3(6H)-Pyridinone

c9000015

1196

C₅H₅NO

3-Pyridinol

c109002

1197

C₅H₅NO

4(1H)-Pryidinone

c9000060

1198

C₅H₅NO

4(3H)-Pryidinone

c9000059

1199

C₅H₅NO

4-Pyridinol

c626642

1200

C₆H₅OH

phenol

1201

C₆H₆O

2,4-Cyclohexadienone

c24599573

1202

C₆H₅SH

Benzenethiol

phsh

1203

HO₂CCHNH₂CH₂OH

Serine

serine

1204

C₄H₈O₂S

Sulfolane

sulfolane

1205

CH(C₂H₃)₃

trivinyl methane

tvm

1206

C₆H₁₀O

cyclohexanone

chexo

1207

C₆H₁₂O

hexanal

c6h12o

1208

C₃H₇OC₃H₇

di-n-propyl ether

propr

1209

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1210

SF₅Cl

sulfur chloropentafluoride

sf5cl

1211

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1212

CF₃CHCl₂

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

cf3chcl2

1213

CHCl₂CClF₂

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

chcl2cclf2

1214

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1215

C₆H₅F

Fluorobenzene

bzf

1216

C₆H₅Cl

chlorobenzene

bzcl

1217

C₆H₅Br

bromobenzene

bzbr

1218

C₈H₆

Calicene

calicene

1219

C₆H₅CCH

phenylacetylene

phac

1220

C₈H₆

benzocyclobutadiene

bcbd

1221

C₈H₆

Pentalene

pentalene

1222

C₆H₅CHCH₂

Styrene

styrene

1223

C₈H₈

cubane

1224

C₈H₈

cyclooctatetraene

cot

1225

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1226

CH₃C₆H₄CH₃

meta-xylene

mxylene

1227

CH₃C₆H₄CH₃

paraxylene

pxylene

1228

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1229

C₈H₁₆

cyclooctane

cyclooct

1230

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1231

C₈H₁₈

Octane

c8h18

1232

C₆H₅CN

phenyl cyanide

phcn

1233

C₆H₁₂N₂

Triethylenediamine

ted

1234

C₄O₄^--

squarate dianion

c4o4--

1235

S₈

Octasulfur

1236

C₆H₄O₂

parabenzoquinone

pbq

1237

C₄H₄N₂O₂

Uracil

uracil

1238

C₆H₅CHO

benzaldehyde

benzal

1239

C₆H₅OCH₃

Anisole

anisole

1240

C₅H₉NO₂

Proline

proline

1241

C₆H₁₂O₂

Methyl pivalate

c598981

1242

C₆H₁₂O₂

Hexanoic acid

hexa

1243

C₄F₄

tetrafluorcyclobutadiene

c4f4

1244

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1245

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1246

CF₂ClCF₂Cl

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

cf2clcf2cl

1247

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1248

CF₂ClCFCl₂

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

cf2clcfcl2

1249

CF₃CCl₃

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

cf3ccl3

1250

C₂F₆

hexafluoroethane

c2f6

1251

IF₇

Iodine heptafluoride

if7

1252

C₆H₄F₂

metadifluorobenzene

mdfb

1253

C₆H₄F₂

orthodifluorobenzene

odfb

1254

C₆H₄F₂

1,4-difluorobenzene

pdfb

1255

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1256

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1257

C₉H₈

Indene

indene

1258

C₉H₈

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

snt

1259

C₉H₁₂

n-propyl benzene

prbz

1260

C(CN)₄

tetracyanomethane

c5n4

1261

C₅H₄N₄

purine

1262

C₈H₇N

Indole

indole

1263

C₃H₃N₃O₃

cyanuric acid

cyanuric

1264

C₆H₅NO₂

Nitrobenzene

c6h5no2

1265

C₆H₅COOH

benzoic acid

benzo

1266

CH₃COC₆H₅

acetophenone

acph

1267

C₃Cl₃N₃

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

c3cl3n3

1268

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1269

C₁₀H₈

Azulene

azu

1270

C₁₀H₁₆

adamantane

1271

C₆N₄

Tetracyanoethylene

tcne

1272

C₆N₄^-

tetracyanoethylene anion

tcne-

1273

C₁₀H₂₂

Decane

decane

1274

C₄F₆

perfluorobutadiene

c4f6

1275

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1276

C₃F₈

perfluoropropane

c3f8

1277

Fe(CO)₅

Iron pentacarbonyl

ipc

1278

Fe(C₅H₅)₂

ferrocene

fecp2

1279

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1280

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1281

C₁₂H₈

Acenaphthylene

acenaph

1282

C₁₂H₁₀

biphenyl

1283

C₁₂H₁₀

Heptalene

heptalene

1284

C₆H₁₂O₆

Inositol

inositol

1285

C₆F₆

hexafluorobenzene

c6f6

1286

C₁₃H₁₀

Fluorene

fluorene

1287

C₁₄H₁₀

Anthracene

anth

1288

C₁₄H₁₀

Phenanthrene

phenanthrene

1289

C₁₄H₁₄

Bibenzyl

bibenzyl

1290

C₁₂H₁₀N₂

azobenzene

1291

C₁₆H₁₀

Pyrene

pyrene

1292

C₁₈H₁₂

Tetracene

tetracene

1293

C₁₉H₁₆

Triphenylmethane

tpm

1294

C₂₄H₁₂

Coronene

coronene

1295

C₆₀

Buckminsterfullerene

c60

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