CCCBDB List of Species with completed calculations

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List of which calculations are completed at ROMP2 /6-311G*

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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 anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom
6	He^-	Helium atom anion	²S	K_h
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li	Lithium atom	²S	K_h
11	Li⁺	Lithium atom cation	¹S	K_h
12	Na	Sodium atom	²S	K_h
13	Na^-	Sodium atom anion	¹S	K_h
14	K	Potassium atom	²S	K_h
15	K^-	Potassium atom anion	¹S	K_h
16	K⁺	Potassium atom cation	¹S	K_h
17	Cu^-	Copper atom anion	¹S	K_h
18	Cu⁺	Copper atom cation	¹S	K_h
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
23	CuH	Copper monohydride	¹Σ	C_∞v
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg^-	Magnesium atom anion	²P	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	Ca^-	Calcium atom anion	²D	K_h
28	Ca⁺	Calcium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	MgH	magnesium monohydride	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH	Zinc monohydride	²Σ	C_∞v
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	³Π	C_∞v
47	BH^-	boron monohydride anion	⁴Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
50	BH₂^-	boron dihydride anion	³B₁	C_2v
51	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
52	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
53	BH₃⁺	boron trihydride cation	²E^'	D_3h
54	BH₃⁺	boron trihydride cation	²B₂	C_2v
55	BH₃⁺	boron trihydride cation		C_2v
56	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
57	AlH₃^-	aluminum trihydride anion		C_3v
58	AlH₃⁺	aluminum trihydride cation	²E	D_3h
59	ScH₃	Scandium trihydride	¹A₁	C_3v
60	BH₄	borohydride	²B₂	C_2v
61	BH₄^-	borohydride anion	¹A₁	T_d
62	C	Carbon atom	³P₀	K_h
63	C^-	Carbon atom anion	²D	K_h
64	C⁺	Carbon atom cation	²P	K_h
65	Si	Silicon atom	³P	K_h
66	Si^-	Silicon atom anion	⁴S	K_h
67	Si⁺	Silicon atom cation	²P	K_h
68	Ge	Germanium atom	³P	K_h
69	Ge^-	Germanium anion	⁴S	K_h
70	CH	Methylidyne	²Π_1/2	C_∞v
71	SiH	Silylidyne	²Π	C_∞v
72	SiH^-	silicon monohydride anion	³Σ	C_∞v
73	GeH	germylidene	²Π	C_∞v
74	CH₂	Methylene	³B₁	C_2v
75	CH₂	Methylene	³Σ_G	D_∞h
76	CH₂^-	methylene anion	²B₁	C_2v
77	CH₂⁺	methylene cation	²A₁	C_2v
78	CH₂⁺	methylene cation	²Π	D_∞h
79	SiH₂	silicon dihydride	³B₁	C_2v
80	SiH₂^-	silicon dihydride anion	²B₁	C_2v
81	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
82	GeH₂	germylene	¹A₁	C_2v
83	GeH₂^-	germylene anion	²B₁	C_2v
84	CH₃	Methyl radical	²A₁	D_3h
85	SiH₃	Silyl radical	²A₁	C_3v
86	SiH₃^-	Silyl anion	¹A₁	C_3v
87	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
88	GeH₃	Germyl radical	²A₁	C_3v
89	GeH₃⁺	germyl cation	¹A₁^'	D_3h
90	N	Nitrogen atom	⁴S	K_h
91	N	Nitrogen atom	²D	K_h
92	N^-	Nitrogen atom anion	³S	K_h
93	N⁺	Nitrogen atom cation	³P	K_h
94	P	Phosphorus atom	⁴S	K_h
95	P^-	Phosphorus atom anion	³P	K_h
96	P⁺	Phosphorus atom cation	³P	K_h
97	V	Vanadium atom	⁴F	K_h
98	V⁺	Vanadium atom cation	⁵D	K_h
99	As	Arsenic atomic	⁴S	K_h
100	As^-	Arsenic anion	³P	K_h
101	PH	phosphorus monohydride	³Σ^-	C_∞v
102	AsH	Arsenic monohydride	³Σ	C_∞v
103	NH₂	Amino radical	²B₁	C_2v
104	NH₂⁺	Amino cation	³B₁	C_2v
105	PH₂^-	Phosphino anion	¹A₁	C_2v
106	PH₂⁺	Phosphino cation	¹A₁	C_2v
107	AsH₂	Arsenic dihydride	²A₁	C_2v
108	NH₃^-	Ammonia anion	²A₁	C_3v
109	NH₃⁺	ammonia cation	²A₂^"	D_3h
110	PH₃⁺	Phosphine cation	²A₁	C_3v
111	AsH₃⁺	Arsine cation	²A₁	C_3v
112	NH₄	Ammonium radical
113	PH₄	Phosphoranyl radical
114	O	Oxygen atom	³S	K_h
115	O^-	Oxygen atom anion	²P	K_h
116	O⁺	Oxygen atom cation	⁴S	K_h
117	S	Sulfur atom	³P	K_h
118	S^-	Sulfur atom anion	²P	K_h
119	S⁺	Sulfur atom cation	⁴S	K_h
120	Se	Selenium atom	³P	K_h
121	Se^-	Selenium atom anion	²P	K_h
122	Se⁺	Selenium atom cation	⁴S	K_h
123	OH	Hydroxyl radical	²Π	C_∞v
124	OH^-	hydroxide anion	¹Σ	C_∞v
125	OH⁺	hydoxyl cation	³Σ	C_∞v
126	HS	Mercapto radical	²Π	C_∞v
127	HS^-	mercapto anion	¹Σ	C_∞v
128	HS⁺	sulfur monohydride cation	³Σ	C_∞v
129	CrH	Chromium hydride	⁶Σ	C_∞v
130	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
131	HSe	Selenium monohydride	²Π	C_∞v
132	HSe⁺	selenium monohydride cation	³Σ	C_∞v
133	H₂O^-	water anion	²A₁	C_2v
134	H₂O^-	water anion	²A^'	C_s
135	H₂O⁺	water cation	²B₁	C_2v
136	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
137	H₂Se	Hydrogen selenide	¹A₁	C_2v
138	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
139	H₃S⁺	Sulfonium cation	¹A₁	C_3v
140	F	Fluorine atom	²P	K_h
141	F^-	Fluorine atom anion	¹S	K_h
142	F⁺	Fluorine atom cation	³S	K_h
143	F⁺	Fluorine atom cation	¹D	K_h
144	Cl	Chlorine atom	²P	K_h
145	Cl^-	Chlorine atom anion	¹S	K_h
146	Cl⁺	Chlorine atom cation	³P	K_h
147	Cl⁺	Chlorine atom cation	¹D	K_h
148	Br	Bromine atom	²P	K_h
149	Br^-	Bromine atom anion	¹S	K_h
150	Br⁺	Bromine atom cation	³P	K_h
151	HF^-	hydrogen fluoride anion	²Σ	C_∞v
152	HF⁺	hydrogen fluoride cation	²Π	C_∞v
153	HCl^-	hydrogen chloride anion	²Σ	C_∞v
154	HCl⁺	hydrogen chloride cation	²Π	C_∞v
155	HBr^-	hydrogen bromide anion	²Σ	C_∞v
156	HBr⁺	hydrogen bromide cation	²Π	C_∞v
157	HI⁺	Hydrogen iodide cation
158	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
159	Ne	Neon atom
160	Ne^-	Neon atom anion	²S	K_h
161	Ne⁺	Neon atom cation	²P	K_h
162	Ar^-	Argon atom anion	²S	K_h
163	Ar⁺	Argon atom cation	²P	K_h
164	Kr	Krypton atom	¹S	K_h
165	Kr⁺	Krypton cation	²P	K_h
166	NeH	neon hydrogen	²Σ	C_∞v
167	ArH⁺	Argon hydride cation	¹Σ	C_∞v
168	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
169	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
170	NaK⁺	Sodium Potassium diatomic cation		1
171	LiBe	Lithium Beryllium	²Σ	C_∞v
172	LiMg	Lithium magnesium	²Σ	C_∞v
173	NaBe	Sodium Beryllium	²Σ	C_∞v
174	NaMg	Sodium Magnesium	²Σ	C_∞v
175	Be₂	Beryllium diatomic	³Π_g	D_∞h
176	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
177	LiB	Lithium boride	³Π	C_∞v
178	NaAl	Sodium aluminum	¹Σ	C_∞v
179	BeB	Beryllium monoboride	²Π	C_∞v
180	B₂	Boron diatomic	³Σ_g	D_∞h
181	BAl	Boron Aluminum	³Σ	C_∞v
182	BGa	Boron Gallium	³Σ	C_∞v
183	AlGa	Aluminum Gallium	³Σ	C_∞v
184	Ga₂	Gallium diatomic	³P_iu
185	HBBH	Diborane(2)	³Σ_G	D_∞h
186	B₂H₆⁺	Diborane cation
187	LiC	Lithium Carbide	⁴Σ	C_∞v
188	BeC	Beryllium Carbide	³Σ^-	C_∞v
189	BeC	Beryllium Carbide
190	CaC	Calcium monocarbide
191	BC	boron monocarbide	⁴Σ^-	C_∞v
192	BC^-	boron monocarbide anion	³Π_u	C_∞v
193	AlC	Aluminum carbide	⁴Σ	C_∞v
194	BSi	Boron silicide	⁴Σ	C_∞v
195	BSi	Boron silicide	²Σ	C_∞v
196	C₂	Carbon diatomic	³Π_u	D_∞h
197	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
198	SiC	silicon monocarbide	³Σ	C_∞v
199	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
200	SiC⁺	silicon monocarbide cation	²Π	C_∞v
201	GeC	Germanium monocarbide	¹Σ	C_∞v
202	SiGe	Silicon Germanium
203	Ge₂	Germanium diatomic	³Σ_g	D_∞h
204	C₂H	Ethynyl radical	²Σ	C_∞v
205	ZnCH₂	Zinc methylene	³B₁	C_2v
206	ZnCH₂	Zinc methylene	¹A^'	C_s
207	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
208	CCH₂	vinylidene	³B₂	C_2v
209	H₂CC^-	vinylidene anion
210	HCCH^-	acetylene anion
211	HCCH^-	acetylene anion
212	ZnCH₃	Zinc monomethyl	²A₁	C_3v
213	C₂H₃	vinyl	²A^'	C_s
214	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
215	C₂H₄^-	Ethylene anion	²B_2g	D_2h
216	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
217	C₂H₄⁺	Ethylene cation	²B₃	D₂
218	CH₃CH	methylmethylene	³A^"	C_s
219	C₂H₅	Ethyl radical	²A^'	C_s
220	LiN	Lithium Nitride	³Σ	C_∞v
221	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
222	LiP	Lithium monophosphide
223	BeN	Beryllium mononitride	⁴Σ	C_∞v
224	BeN	Beryllium mononitride	²Π	C_∞v
225	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
226	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
227	MgN	Magnesium Nitride
228	MgN	Magnesium Nitride
229	BP	Boron monophosphide	³Π	C_∞v
230	AlP	Aluminum monophosphide	³Σ	C_∞v
231	AlP	Aluminum monophosphide	³Π	C_∞v
232	GaN	Gallium mononitride	³Π	C_∞v
233	GaP	Gallium monophosphide	³Σ	C_∞v
234	GaAs	Gallium arsenide	³Π
235	GaAs	Gallium arsenide	¹Σ
236	BN	boron nitride	³Π	C_∞v
237	CN	Cyano radical	²Σ	C_∞v
238	SiP	Silicon monophosphide	²Π	C_∞v
239	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
240	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
241	N₂	Nitrogen diatomic
242	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
243	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
244	HNB	hydrogen nitrogen boron	²Σ	C_∞v
245	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
246	HNC⁺	hydrogen isocyanide cation
247	HCP⁺	Phosphaethyne cation
248	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
249	CNH₂	Aminomethylidyne radical	²B₂	C_2v
250	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
251	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
252	HCNH	methyleneazane	²A^'	CS cis
253	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
254	CH₂NH⁺	Methanimine cation
255	CHNH₂⁺	Aminocarbene cation
256	N₂H₄⁺	hydrazine cation	²A_G	C_2h
257	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
258	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
259	LiO	lithium oxide	²Σ	C_∞v
260	LiO^-	lithium oxide anion	¹Σ	C_∞v
261	LiO^-	lithium oxide anion	³Σ	C_∞v
262	LiO⁺	lithium oxide cation	³Σ	C_∞v
263	LiS	Lithium monosulfide	²Π	C_∞v
264	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
265	NaO	sodium monoxide	²Σ	C_∞v
266	KO	Potassium monoxide	²Σ	C_∞v
267	KO⁺	Potassium monoxide cation	³Σ	C_∞v
268	NaS	Sodium sulfide	²Π	C_∞v
269	LiSe	Lithium monoselenide
270	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
271	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
272	BO	boron monoxide	²Σ	C_∞v
273	BO^-	boron monoxide anion	¹Σ	C_∞v
274	ScO	Scandium monoxide	²Σ	C_∞v
275	GaO	Gallium monoxide	²Σ	C_∞v
276	GaS	Gallium monosulfide
277	CO	Carbon monoxide	³Π	C_∞v
278	CO^-	carbon monoxide anion	²Π	C_∞v
279	CO⁺	carbon monoxide cation	²Σ	C_∞v
280	TiO	Titanium monoxide	³Δ	C_∞v
281	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
282	SiSe⁺	Silicon Monoselenide cation
283	NO	Nitric oxide	²Π	C_∞v
284	NO^-	nitric oxide anion	³Σ	C_∞v
285	NS	Mononitrogen monosulfide	²Π	C_∞v
286	NS^-	nitrogen sulfide anion	³Σ	C_∞v
287	PO	Phosphorus monoxide	²Π	C_∞v
288	PS	phosphorus sulfide	²Σ	C_∞v
289	VO	Vanadium monoxide	⁴Σ^-
290	AsO	Arsenic monoxide	²Π	C_∞v
291	NSe	Nitrogen monoselenide	²Π	C_∞v
292	AsS	Arsenic monosulfide	²Π	C_∞v
293	PSe	Phosphorus monoselenide	²Π	C_∞v
294	AsSe	Arsenic monoselenide	²Π	C_∞v
295	O₂	Oxygen diatomic	³Σ_g	D_∞h
296	O₂^-	oxygen diatomic anion	²Π	D_∞h
297	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
298	SO	Sulfur monoxide	³Σ	C_∞v
299	SO	Sulfur monoxide	¹Σ	C_∞v
300	SO⁺	sulfur monoxide cation	²Π	C_∞v
301	S₂	Sulfur diatomic	³Σ_g	D_∞h
302	SeO	Selenium monoxide	³Σ	C_∞v
303	Se₂	Selenium diatomic	³Σ_g	D_∞h
304	BeOH	beryllium monohydroxide	²A^'	C_s
305	COH	Hydroxymethylidyne
306	HCO	Formyl radical	²A^'	C_s
307	HCO^-	formyl anion	¹A^'	C_s
308	HCO⁺	Formyl cation	¹Σ	C_∞v
309	HCS⁺	Thioformyl cation	¹Σ	C_∞v
310	HNO	Nitrosyl hydride	¹A^'	C_s
311	HNO^-	Nitrosyl hydride anion	²A^"	C_s
312	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
313	NOH	Hydroxyimidogen	³A^"	C_s
314	NOH⁺	O-protonated nitric oxide	²A^'	C_s
315	HNS^-	Sulfur imide anion	²A	C_s
316	HO₂	Hydroperoxy radical	²A^"	C_s
317	HO₂^-	Hydroperoxy anion	¹A^'	C_s
318	HO₂⁺	Hydroperoxy cation	³A^"	C_s
319	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
320	SOH	Sulfur Hydroxide
321	SOH⁺	Sulfur Monoxide, protonated
322	HS₂	Thiosulfeno radical	²A^"	C_s
323	H₂CO^-	formaldehyde anion	²A^'	C_s
324	H₂CO^-	formaldehyde anion
325	H₂CO⁺	formaldehyde cation	²B₂	C_2v
326	H₂CS^-	thioformaldehyde anion
327	H₂CS^-	thioformaldehyde anion
328	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
329	H₂NO	nitroxide	²B₁	C_2v
330	H₂NO	nitroxide	²A^'	C_s
331	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
332	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
333	CH₂OH	Hydroxymethyl radical	²A	C₁
334	CH₃O⁺	Methoxy cation	³A₁	C_3v
335	NH₂OH⁺	Hydroxylamine cation
336	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
337	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
338	CH₃SH⁺	Methanethiol cation	²A^"	C_s
339	NH₂OH₂⁺	protonated hydroxylamine
340	NH₃OH⁺	N-protonated hydroxylamine
341	NaF⁺	sodium fluoride cation	²Σ	C_∞v
342	LiF^-	lithium fluoride anion	²Σ	C_∞v
343	LiF⁺	lithium fluoride cation	²Π	C_∞v
344	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
345	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
346	TiCl	Titanium Monochloride	⁴Σ	C_∞v
347	ZnF	Zinc monofluoride	²Σ	C_∞v
348	ZnCl	Zinc monochloride	²Σ	C_∞v
349	CaBr	Calcium monobromide
350	GaF	Gallium monofluoride	¹Σ	C_∞v
351	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
352	GaCl	Gallium monochloride	¹Σ_G	C_∞v
353	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
354	CF	Fluoromethylidyne	²Π	C_∞v
355	SiF	silicon monofluoride	²Π	C_∞v
356	SiF^-	silicon monofluoride anion	³Σ	C_∞v
357	SiCl	Clorosilylidyne	²Π	C_∞v
358	CBr	Carbon monobromide	²Π	C_∞v
359	GeF	Germanium monofluoride	²Π	C_∞v
360	GeCl	Germanium monochloride	²Π	C_∞v
361	SiBr	Silicon monobromide	²Π	C_∞v
362	SiBr⁺	Silicon monobromide cation
363	NCl	nitrogen monochloride	³Σ	C_∞v
364	NCl^-	nitrogen monochloride anion	²Π	C_∞v
365	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
366	AsF	Arsenic monofluoride	³Σ	C_∞v
367	NBr	nitrogen monobromide	³Σ^-	C_∞v
368	AsCl	Arsenic monochloride	³Σ	C_∞v
369	PBr	Phosphorus monobromide
370	FO	Oxygen monofluoride	²Π	C_∞v
371	ClO	Monochlorine monoxide	²Π	C_∞v
372	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
373	SF	Monosulfur monofluoride	²Π	C_∞v
374	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
375	SCl	sulfur monochloride	²Π	C_∞v
376	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
377	BrO	Bromine monoxide	²Π	C_∞v
378	BrO⁺	Bromine monoxide cation
379	SeF	Selenium monofluoride	²Π	C_∞v
380	SBr	Sulfur monobromide radical
381	SBr⁺	Sulfur monobromide cation
382	SeCl	Selenium monochloride	²Π	C_∞v
383	SeBr	Selenium monobromide
384	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
385	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
386	ClF⁺	clorine monofluoride cation	²Π	C_∞v
387	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
388	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
389	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
390	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
391	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
392	HCF	Fluoromethylene	³A^"	C_s
393	HCCl	Chloromethylene	³A^"	C_s
394	CHBr	bromomethylene	³A^"	C_s
395	HOCl⁺	hypochlorous acid cation
396	HOBr⁺	Hypobromous acid cation	²A^"	C_s
397	CH₂Br	bromomethyl radical	²A^'	C_s
398	CH₂Br	bromomethyl radical
399	CH₂F	fluoromethyl radical	²A	C_s
400	CH₂Cl	chloromethyl radical	²A^'	C_s
401	CH₂Cl	chloromethyl radical	²B₁	C_2v
402	CH₃F⁺	methyl fluoride cation
403	CH₃Cl⁺	Methyl chloride cation
404	CH₃Br	methyl bromide	¹A₁	C_3v
405	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
406	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
407	Li₃	Lithium trimer	²B₂	C_2v
408	C₃	carbon trimer	¹A₁	C_2v
409	C₃H₃	cyclopropenyl radical	²A^'	C_s
410	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
411	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
412	CH₃CHCH	1-propenyl radical	²A^'	C_s
413	C₃H₇	n-Propyl radical	²A^"	C₁
414	CH₃CHCH₃	Isopropyl radical	²A	C₂
415	LiCN	lithium cyanide	¹Σ	C*V LiCN
416	KCN	Potassium cyanide	¹Σ	C_∞v
417	ZnCN	Zinc monocyanide	²Σ	C_∞v
418	ZnNC	Zinc isocyanide	²Σ	C_∞v
419	CNN	Diazocarbene
420	NCN	Cyanoimidogen	³Σ_g	D_∞h
421	N₃	azide radical	²Π_g	D_∞h
422	N₃⁺	azide cation	³Σ_g	D_∞h
423	N₃⁺	azide cation	³Σ	C_∞v
424	HCCN	cyanomethylene	³A^"	C_s
425	HCCN	cyanomethylene
426	HN₃	hydrogen azide	¹A^'	C_s
427	HN₃⁺	Hydrazoic acid cation
428	CH₃CN^-	acetonitrile anion	²E	C_3v
429	CH₃CN^-	acetonitrile anion	²A^'	C_s
430	HCNCH₂⁺	2H-Azirine cation
431	CH₂CHNH	vinylazine	²A^"	CS cis
432	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
433	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
434	LiO₂	Lithium dioxide
435	NaO₂	Sodium superoxide
436	CCO	Dicarbon monoxide	³Σ	C_∞v
437	NCO	isocyanato radical	²Π	C_∞v
438	SCN	thiocyanato radical	²Π	C_∞v
439	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
440	N₂O^-	Nitrous oxide anion	²A^'	C_s
441	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
442	CO₂^-	Carbon dioxide anion	²A₁	C_2v
443	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
444	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
445	CS₂^-	Carbon disulfide anion	²A₁	C_2v
446	NO₂	Nitrogen dioxide	²A₁	C_2v
447	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
448	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
449	NSO	sulfinyl amidogen
450	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
451	SNO	Nitrogen oxide sulfide
452	AsO₂	Aresenic dioxide	²A₁	C_2v
453	O₃^-	Ozone anion	²B₁	C_2v
454	O₃⁺	Ozone cation	²A₁	C_2v
455	SO₂	Sulfur dioxide	¹A₁	C_2v
456	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
457	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
458	S₃^-	Sulfur trimer anion	²B₁	C_2v
459	S₃⁺	Sulfur trimer cation	²B₂	C_2v
460	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
461	HCCO	ketenyl radical	²Π	C_∞v
462	HCCO	ketenyl radical	²A^"	C_s
463	HCOO	formate neutral radical	²A^'	C_s
464	HOCO	Hydrocarboxyl radical	¹A^'	cis
465	HOCO	Hydrocarboxyl radical	¹A^'	trans
466	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
467	HNO₂⁺	nitrous acid cation	²A^'	C_s
468	CH₂CO⁺	Ketene cation	²B₁	C_2v
469	Be(OH)₂	Beryllium hydroxide
470	CH₂CHO	Vinyloxy radical	²A^"	C_s
471	CH₂OOH	CH2OOH radical	²A	C₁
472	C₂H₄O⁺	ethylene oxide cation
473	CH₃CHO⁺	acetaldehyde cation
474	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
475	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
476	CH₃CH₂O	Ethoxy radical	²A^'	C_s
477	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
478	CH₃OCH₂	methoxymethyl radical	²A	C₁
479	CH₃SCH₃⁺	dimethyl sulfide cation
480	CuF₂	Copper difluoride	²Π_g	D_∞h
481	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
482	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
483	FCO	Carbonyl fluoride	²A^'	C_s
484	ClCO	carbonyl monochloride	²A^'	C_s
485	BF₂	Boron difluoride radical	²A₁	C_2v
486	CF₂	Difluoromethylene	³B₁	C_2v
487	CF₂^-	Difluoromethylene anion	²B₁	C_2v
488	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
489	SiF₂	Silicon difluoride	³B₁	C_2v
490	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
491	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
492	CBr₂	dibromomethylene	³B₁	C_2v
493	FOO⁺	Fluorine dioxide cation
494	ClOO⁺	chloroperoxy cation	¹A^'	C_s
495	OClO	Chlorine dioxide	²B₁	D_∞h
496	OClO^-	Chlorine dioxide anion	¹A^'	C_s
497	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
498	ClSO	Sulfur chloride oxide	²A^"	C_s
499	BrOO	Bromine dioxide
500	OBrO	Bromine dioxide radical	²B₁	C_2v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Be⁺

Beryllium atom cation

²S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

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

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

GeH

germylidene

²Π

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

SiH₂^-

silicon dihydride anion

²B₁

C_2v

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃^-

Silyl anion

¹A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

Nitrogen atom

⁴S

K_h

Nitrogen atom

²D

K_h

N^-

Nitrogen atom anion

³S

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

P^-

Phosphorus atom anion

³P

K_h

P⁺

Phosphorus atom cation

³P

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

100

As^-

Arsenic anion

³P

K_h

101

phosphorus monohydride

³Σ^-

C_∞v

102

AsH

Arsenic monohydride

³Σ

C_∞v

103

NH₂

Amino radical

²B₁

C_2v

104

NH₂⁺

Amino cation

³B₁

C_2v

105

PH₂^-

Phosphino anion

¹A₁

C_2v

106

PH₂⁺

Phosphino cation

¹A₁

C_2v

107

AsH₂

Arsenic dihydride

²A₁

C_2v

108

NH₃^-

Ammonia anion

²A₁

C_3v

109

NH₃⁺

ammonia cation

²A₂^"

D_3h

110

PH₃⁺

Phosphine cation

²A₁

C_3v

111

AsH₃⁺

Arsine cation

²A₁

C_3v

112

NH₄

Ammonium radical

113

PH₄

Phosphoranyl radical

114

Oxygen atom

³S

K_h

115

O^-

Oxygen atom anion

²P

K_h

116

O⁺

Oxygen atom cation

⁴S

K_h

117

Sulfur atom

³P

K_h

118

S^-

Sulfur atom anion

²P

K_h

119

S⁺

Sulfur atom cation

⁴S

K_h

120

Selenium atom

³P

K_h

121

Se^-

Selenium atom anion

²P

K_h

122

Se⁺

Selenium atom cation

⁴S

K_h

123

Hydroxyl radical

²Π

C_∞v

124

OH^-

hydroxide anion

¹Σ

C_∞v

125

OH⁺

hydoxyl cation

³Σ

C_∞v

126

Mercapto radical

²Π

C_∞v

127

HS^-

mercapto anion

¹Σ

C_∞v

128

HS⁺

sulfur monohydride cation

³Σ

C_∞v

129

CrH

Chromium hydride

⁶Σ

C_∞v

130

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

131

HSe

Selenium monohydride

²Π

C_∞v

132

HSe⁺

selenium monohydride cation

³Σ

C_∞v

133

H₂O^-

water anion

²A₁

C_2v

134

H₂O^-

water anion

²A^'

C_s

135

H₂O⁺

water cation

²B₁

C_2v

136

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

137

H₂Se

Hydrogen selenide

¹A₁

C_2v

138

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

139

H₃S⁺

Sulfonium cation

¹A₁

C_3v

140

Fluorine atom

²P

K_h

141

F^-

Fluorine atom anion

¹S

K_h

142

F⁺

Fluorine atom cation

³S

K_h

143

F⁺

Fluorine atom cation

¹D

K_h

144

Chlorine atom

²P

K_h

145

Cl^-

Chlorine atom anion

¹S

K_h

146

Cl⁺

Chlorine atom cation

³P

K_h

147

Cl⁺

Chlorine atom cation

¹D

K_h

148

Bromine atom

²P

K_h

149

Br^-

Bromine atom anion

¹S

K_h

150

Br⁺

Bromine atom cation

³P

K_h

151

HF^-

hydrogen fluoride anion

²Σ

C_∞v

152

HF⁺

hydrogen fluoride cation

²Π

C_∞v

153

HCl^-

hydrogen chloride anion

²Σ

C_∞v

154

HCl⁺

hydrogen chloride cation

²Π

C_∞v

155

HBr^-

hydrogen bromide anion

²Σ

C_∞v

156

HBr⁺

hydrogen bromide cation

²Π

C_∞v

157

HI⁺

Hydrogen iodide cation

158

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

159

Neon atom

160

Ne^-

Neon atom anion

²S

K_h

161

Ne⁺

Neon atom cation

²P

K_h

162

Ar^-

Argon atom anion

²S

K_h

163

Ar⁺

Argon atom cation

²P

K_h

164

Krypton atom

¹S

K_h

165

Kr⁺

Krypton cation

²P

K_h

166

NeH

neon hydrogen

²Σ

C_∞v

167

ArH⁺

Argon hydride cation

¹Σ

C_∞v

168

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

169

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

170

NaK⁺

Sodium Potassium diatomic cation

171

LiBe

Lithium Beryllium

²Σ

C_∞v

172

LiMg

Lithium magnesium

²Σ

C_∞v

173

NaBe

Sodium Beryllium

²Σ

C_∞v

174

NaMg

Sodium Magnesium

²Σ

C_∞v

175

Be₂

Beryllium diatomic

³Π_g

D_∞h

176

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

177

LiB

Lithium boride

³Π

C_∞v

178

NaAl

Sodium aluminum

¹Σ

C_∞v

179

BeB

Beryllium monoboride

²Π

C_∞v

180

B₂

Boron diatomic

³Σ_g

D_∞h

181

BAl

Boron Aluminum

³Σ

C_∞v

182

BGa

Boron Gallium

³Σ

C_∞v

183

AlGa

Aluminum Gallium

³Σ

C_∞v

184

Ga₂

Gallium diatomic

³P_iu

185

HBBH

Diborane(2)

³Σ_G

D_∞h

186

B₂H₆⁺

Diborane cation

187

LiC

Lithium Carbide

⁴Σ

C_∞v

188

BeC

Beryllium Carbide

³Σ^-

C_∞v

189

BeC

Beryllium Carbide

190

CaC

Calcium monocarbide

191

boron monocarbide

⁴Σ^-

C_∞v

192

BC^-

boron monocarbide anion

³Π_u

C_∞v

193

AlC

Aluminum carbide

⁴Σ

C_∞v

194

BSi

Boron silicide

⁴Σ

C_∞v

195

BSi

Boron silicide

²Σ

C_∞v

196

C₂

Carbon diatomic

³Π_u

D_∞h

197

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

198

SiC

silicon monocarbide

³Σ

C_∞v

199

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

200

SiC⁺

silicon monocarbide cation

²Π

C_∞v

201

GeC

Germanium monocarbide

¹Σ

C_∞v

202

SiGe

Silicon Germanium

203

Ge₂

Germanium diatomic

³Σ_g

D_∞h

204

C₂H

Ethynyl radical

²Σ

C_∞v

205

ZnCH₂

Zinc methylene

³B₁

C_2v

206

ZnCH₂

Zinc methylene

¹A^'

C_s

207

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

208

CCH₂

vinylidene

³B₂

C_2v

209

H₂CC^-

vinylidene anion

210

HCCH^-

acetylene anion

211

HCCH^-

acetylene anion

212

ZnCH₃

Zinc monomethyl

²A₁

C_3v

213

C₂H₃

vinyl

²A^'

C_s

214

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

215

C₂H₄^-

Ethylene anion

²B_2g

D_2h

216

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

217

C₂H₄⁺

Ethylene cation

²B₃

D₂

218

CH₃CH

methylmethylene

³A^"

C_s

219

C₂H₅

Ethyl radical

²A^'

C_s

220

LiN

Lithium Nitride

³Σ

C_∞v

221

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

222

LiP

Lithium monophosphide

223

BeN

Beryllium mononitride

⁴Σ

C_∞v

224

BeN

Beryllium mononitride

²Π

C_∞v

225

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

226

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

227

MgN

Magnesium Nitride

228

MgN

Magnesium Nitride

229

Boron monophosphide

³Π

C_∞v

230

AlP

Aluminum monophosphide

³Σ

C_∞v

231

AlP

Aluminum monophosphide

³Π

C_∞v

232

GaN

Gallium mononitride

³Π

C_∞v

233

GaP

Gallium monophosphide

³Σ

C_∞v

234

GaAs

Gallium arsenide

³Π

235

GaAs

Gallium arsenide

¹Σ

236

boron nitride

³Π

C_∞v

237

Cyano radical

²Σ

C_∞v

238

SiP

Silicon monophosphide

²Π

C_∞v

239

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

240

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

241

N₂

Nitrogen diatomic

242

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

243

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

244

HNB

hydrogen nitrogen boron

²Σ

C_∞v

245

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

246

HNC⁺

hydrogen isocyanide cation

247

HCP⁺

Phosphaethyne cation

248

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

249

CNH₂

Aminomethylidyne radical

²B₂

C_2v

250

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

251

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

252

HCNH

methyleneazane

²A^'

CS cis

253

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

254

CH₂NH⁺

Methanimine cation

255

CHNH₂⁺

Aminocarbene cation

256

N₂H₄⁺

hydrazine cation

²A_G

C_2h

257

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

258

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

259

LiO

lithium oxide

²Σ

C_∞v

260

LiO^-

lithium oxide anion

¹Σ

C_∞v

261

LiO^-

lithium oxide anion

³Σ

C_∞v

262

LiO⁺

lithium oxide cation

³Σ

C_∞v

263

LiS

Lithium monosulfide

²Π

C_∞v

264

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

265

NaO

sodium monoxide

²Σ

C_∞v

266

Potassium monoxide

²Σ

C_∞v

267

KO⁺

Potassium monoxide cation

³Σ

C_∞v

268

NaS

Sodium sulfide

²Π

C_∞v

269

LiSe

Lithium monoselenide

270

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

271

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

272

boron monoxide

²Σ

C_∞v

273

BO^-

boron monoxide anion

¹Σ

C_∞v

274

ScO

Scandium monoxide

²Σ

C_∞v

275

GaO

Gallium monoxide

²Σ

C_∞v

276

GaS

Gallium monosulfide

277

Carbon monoxide

³Π

C_∞v

278

CO^-

carbon monoxide anion

²Π

C_∞v

279

CO⁺

carbon monoxide cation

²Σ

C_∞v

280

TiO

Titanium monoxide

³Δ

C_∞v

281

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

282

SiSe⁺

Silicon Monoselenide cation

283

Nitric oxide

²Π

C_∞v

284

NO^-

nitric oxide anion

³Σ

C_∞v

285

Mononitrogen monosulfide

²Π

C_∞v

286

NS^-

nitrogen sulfide anion

³Σ

C_∞v

287

Phosphorus monoxide

²Π

C_∞v

288

phosphorus sulfide

²Σ

C_∞v

289

Vanadium monoxide

⁴Σ^-

290

AsO

Arsenic monoxide

²Π

C_∞v

291

NSe

Nitrogen monoselenide

²Π

C_∞v

292

AsS

Arsenic monosulfide

²Π

C_∞v

293

PSe

Phosphorus monoselenide

²Π

C_∞v

294

AsSe

Arsenic monoselenide

²Π

C_∞v

295

O₂

Oxygen diatomic

³Σ_g

D_∞h

296

O₂^-

oxygen diatomic anion

²Π

D_∞h

297

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

298

Sulfur monoxide

³Σ

C_∞v

299

Sulfur monoxide

¹Σ

C_∞v

300

SO⁺

sulfur monoxide cation

²Π

C_∞v

301

S₂

Sulfur diatomic

³Σ_g

D_∞h

302

SeO

Selenium monoxide

³Σ

C_∞v

303

Se₂

Selenium diatomic

³Σ_g

D_∞h

304

BeOH

beryllium monohydroxide

²A^'

C_s

305

COH

Hydroxymethylidyne

306

HCO

Formyl radical

²A^'

C_s

307

HCO^-

formyl anion

¹A^'

C_s

308

HCO⁺

Formyl cation

¹Σ

C_∞v

309

HCS⁺

Thioformyl cation

¹Σ

C_∞v

310

HNO

Nitrosyl hydride

¹A^'

C_s

311

HNO^-

Nitrosyl hydride anion

²A^"

C_s

312

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

313

NOH

Hydroxyimidogen

³A^"

C_s

314

NOH⁺

O-protonated nitric oxide

²A^'

C_s

315

HNS^-

Sulfur imide anion

²A

C_s

316

HO₂

Hydroperoxy radical

²A^"

C_s

317

HO₂^-

Hydroperoxy anion

¹A^'

C_s

318

HO₂⁺

Hydroperoxy cation

³A^"

C_s

319

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

320

SOH

Sulfur Hydroxide

321

SOH⁺

Sulfur Monoxide, protonated

322

HS₂

Thiosulfeno radical

²A^"

C_s

323

H₂CO^-

formaldehyde anion

²A^'

C_s

324

H₂CO^-

formaldehyde anion

325

H₂CO⁺

formaldehyde cation

²B₂

C_2v

326

H₂CS^-

thioformaldehyde anion

327

H₂CS^-

thioformaldehyde anion

328

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

329

H₂NO

nitroxide

²B₁

C_2v

330

H₂NO

nitroxide

²A^'

C_s

331

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

332

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

333

CH₂OH

Hydroxymethyl radical

²A

C₁

334

CH₃O⁺

Methoxy cation

³A₁

C_3v

335

NH₂OH⁺

Hydroxylamine cation

336

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

337

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

338

CH₃SH⁺

Methanethiol cation

²A^"

C_s

339

NH₂OH₂⁺

protonated hydroxylamine

340

NH₃OH⁺

N-protonated hydroxylamine

341

NaF⁺

sodium fluoride cation

²Σ

C_∞v

342

LiF^-

lithium fluoride anion

²Σ

C_∞v

343

LiF⁺

lithium fluoride cation

²Π

C_∞v

344

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

345

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

346

TiCl

Titanium Monochloride

⁴Σ

C_∞v

347

ZnF

Zinc monofluoride

²Σ

C_∞v

348

ZnCl

Zinc monochloride

²Σ

C_∞v

349

CaBr

Calcium monobromide

350

GaF

Gallium monofluoride

¹Σ

C_∞v

351

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

352

GaCl

Gallium monochloride

¹Σ_G

C_∞v

353

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

354

Fluoromethylidyne

²Π

C_∞v

355

SiF

silicon monofluoride

²Π

C_∞v

356

SiF^-

silicon monofluoride anion

³Σ

C_∞v

357

SiCl

Clorosilylidyne

²Π

C_∞v

358

CBr

Carbon monobromide

²Π

C_∞v

359

GeF

Germanium monofluoride

²Π

C_∞v

360

GeCl

Germanium monochloride

²Π

C_∞v

361

SiBr

Silicon monobromide

²Π

C_∞v

362

SiBr⁺

Silicon monobromide cation

363

NCl

nitrogen monochloride

³Σ

C_∞v

364

NCl^-

nitrogen monochloride anion

²Π

C_∞v

365

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

366

AsF

Arsenic monofluoride

³Σ

C_∞v

367

NBr

nitrogen monobromide

³Σ^-

C_∞v

368

AsCl

Arsenic monochloride

³Σ

C_∞v

369

PBr

Phosphorus monobromide

370

Oxygen monofluoride

²Π

C_∞v

371

ClO

Monochlorine monoxide

²Π

C_∞v

372

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

373

Monosulfur monofluoride

²Π

C_∞v

374

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

375

SCl

sulfur monochloride

²Π

C_∞v

376

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

377

BrO

Bromine monoxide

²Π

C_∞v

378

BrO⁺

Bromine monoxide cation

379

SeF

Selenium monofluoride

²Π

C_∞v

380

SBr

Sulfur monobromide radical

381

SBr⁺

Sulfur monobromide cation

382

SeCl

Selenium monochloride

²Π

C_∞v

383

SeBr

Selenium monobromide

384

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

385

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

386

ClF⁺

clorine monofluoride cation

²Π

C_∞v

387

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

388

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

389

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

390

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

391

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

392

HCF

Fluoromethylene

³A^"

C_s

393

HCCl

Chloromethylene

³A^"

C_s

394

CHBr

bromomethylene

³A^"

C_s

395

HOCl⁺

hypochlorous acid cation

396

HOBr⁺

Hypobromous acid cation

²A^"

C_s

397

CH₂Br

bromomethyl radical

²A^'

C_s

398

CH₂Br

bromomethyl radical

399

CH₂F

fluoromethyl radical

²A

C_s

400

CH₂Cl

chloromethyl radical

²A^'

C_s

401

CH₂Cl

chloromethyl radical

²B₁

C_2v

402

CH₃F⁺

methyl fluoride cation

403

CH₃Cl⁺

Methyl chloride cation

404

CH₃Br

methyl bromide

¹A₁

C_3v

405

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

406

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

407

Li₃

Lithium trimer

²B₂

C_2v

408

C₃

carbon trimer

¹A₁

C_2v

409

C₃H₃

cyclopropenyl radical

²A^'

C_s

410

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

411

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

412

CH₃CHCH

1-propenyl radical

²A^'

C_s

413

C₃H₇

n-Propyl radical

²A^"

C₁

414

CH₃CHCH₃

Isopropyl radical

²A

C₂

415

LiCN

lithium cyanide

¹Σ

C*V LiCN

416

KCN

Potassium cyanide

¹Σ

C_∞v

417

ZnCN

Zinc monocyanide

²Σ

C_∞v

418

ZnNC

Zinc isocyanide

²Σ

C_∞v

419

CNN

Diazocarbene

420

NCN

Cyanoimidogen

³Σ_g

D_∞h

421

N₃

azide radical

²Π_g

D_∞h

422

N₃⁺

azide cation

³Σ_g

D_∞h

423

N₃⁺

azide cation

³Σ

C_∞v

424

HCCN

cyanomethylene

³A^"

C_s

425

HCCN

cyanomethylene

426

HN₃

hydrogen azide

¹A^'

C_s

427

HN₃⁺

Hydrazoic acid cation

428

CH₃CN^-

acetonitrile anion

²E

C_3v

429

CH₃CN^-

acetonitrile anion

²A^'

C_s

430

HCNCH₂⁺

2H-Azirine cation

431

CH₂CHNH

vinylazine

²A^"

CS cis

432

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

433

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

434

LiO₂

Lithium dioxide

435

NaO₂

Sodium superoxide

436

CCO

Dicarbon monoxide

³Σ

C_∞v

437

NCO

isocyanato radical

²Π

C_∞v

438

SCN

thiocyanato radical

²Π

C_∞v

439

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

440

N₂O^-

Nitrous oxide anion

²A^'

C_s

441

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

442

CO₂^-

Carbon dioxide anion

²A₁

C_2v

443

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

444

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

445

CS₂^-

Carbon disulfide anion

²A₁

C_2v

446

NO₂

Nitrogen dioxide

²A₁

C_2v

447

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

448

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

449

NSO

sulfinyl amidogen

450

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

451

SNO

Nitrogen oxide sulfide

452

AsO₂

Aresenic dioxide

²A₁

C_2v

453

O₃^-

Ozone anion

²B₁

C_2v

454

O₃⁺

Ozone cation

²A₁

C_2v

455

SO₂

Sulfur dioxide

¹A₁

C_2v

456

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

457

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

458

S₃^-

Sulfur trimer anion

²B₁

C_2v

459

S₃⁺

Sulfur trimer cation

²B₂

C_2v

460

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

461

HCCO

ketenyl radical

²Π

C_∞v

462

HCCO

ketenyl radical

²A^"

C_s

463

HCOO

formate neutral radical

²A^'

C_s

464

HOCO

Hydrocarboxyl radical

¹A^'

cis

465

HOCO

Hydrocarboxyl radical

¹A^'

trans

466

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

467

HNO₂⁺

nitrous acid cation

²A^'

C_s

468

CH₂CO⁺

Ketene cation

²B₁

C_2v

469

Be(OH)₂

Beryllium hydroxide

470

CH₂CHO

Vinyloxy radical

²A^"

C_s

471

CH₂OOH

CH2OOH radical

²A

C₁

472

C₂H₄O⁺

ethylene oxide cation

473

CH₃CHO⁺

acetaldehyde cation

474

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

475

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

476

CH₃CH₂O

Ethoxy radical

²A^'

C_s

477

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

478

CH₃OCH₂

methoxymethyl radical

²A

C₁

479

CH₃SCH₃⁺

dimethyl sulfide cation

480

CuF₂

Copper difluoride

²Π_g

D_∞h

481

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

482

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

483

FCO

Carbonyl fluoride

²A^'

C_s

484

ClCO

carbonyl monochloride

²A^'

C_s

485

BF₂

Boron difluoride radical

²A₁

C_2v

486

CF₂

Difluoromethylene

³B₁

C_2v

487

CF₂^-

Difluoromethylene anion

²B₁

C_2v

488

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

489

SiF₂

Silicon difluoride

³B₁

C_2v

490

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

491

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

492

CBr₂

dibromomethylene

³B₁

C_2v

493

FOO⁺

Fluorine dioxide cation

494

ClOO⁺

chloroperoxy cation

¹A^'

C_s

495

OClO

Chlorine dioxide

²B₁

D_∞h

496

OClO^-

Chlorine dioxide anion

¹A^'

C_s

497

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

498

ClSO

Sulfur chloride oxide

²A^"

C_s

499

BrOO

Bromine dioxide

500

OBrO

Bromine dioxide radical

²B₁

C_2v

501

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

502

PF₂

Phosphorus difluoride

503

SF₂^-

sulfur difluoride anion

²A^'

C_s

504

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

505

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

506

HFCO⁺

formyl fluoride cation

²A^'

C_s

507

CHCl₂

dichloromethyl radical

²B₁

C_2v

508

CHCl₂

dichloromethyl radical

²A^'

C_s

509

CHF₂

difluoromethyl radical

²A

C_s

510

CHFCl

Chlorofluoromethyl radical

511

CHBr₂

dibromomethyl radical

512

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

513

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

514

CHClCH₃

1-chloroethyl radical

²A

C₁

515

C₄

Carbon tetramer

³Σ_g

D_∞h

516

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

517

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

518

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

519

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

520

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

521

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

522

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

523

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

524

HCO₃^-

bicarbonate anion

525

HSO₃

Hydroxysulfonyl radical

²A

C₁

526

C₂H₂O₂

Ethanedial

¹A_g

C_2h

527

CH₃COCH₂

Acetonyl radical

²A^"

C_s

528

C₂H₅OO

ethylperoxy radical

²A^'

C_s

529

CH₃COCH₃^-

acetone anion

²A^'

C_s

530

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

531

ClONO

chlorine nitrite

¹A^'

CS cis

532

CF₂O⁺

Carbonic difluoride cation

533

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

534

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

535

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

536

BF₃⁺

boron trifluoride cation

537

BCl₃⁺

Boron Trichloride cation

538

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

539

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

540

CF₂Cl

difluorochloromethyl radical

541

SiF₃

Silicon trifluoride radical

²A₁

C_3v

542

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

543

CFCl₂

dichlorofluoromethyl radical

544

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

545

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

546

CBr₃

tribromomethyl radical

547

NF₃

Nitrogen trifluoride

¹A₁

C_3v

548

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

549

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

550

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

551

SF₃

Sulfur trifluoride

²A^'

C_s

552

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

553

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

554

C₄H₄N

pyrrolide radical

²A₂

C_2v

555

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

556

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

557

C₆H₈

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

¹A^'

C_2h

558

SF₅

Sulfur pentafluoride

²A₁

C_4v

559

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

560

C₆H₅O

phenoxy radical

²B₁

C_2v

561

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

562

C₆H₅CHO

benzaldehyde

¹A^'

C_s

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	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He	Helium atom	he
10	HeH	Helium hydride	heh
11	Li^-	Lithium atom anion	li-
12	Na⁺	Sodium atom cation	na+
13	Cu	Copper atom	cu
14	LiH	Lithium Hydride	lih
15	LiH^-	lithium hydride anion	lih-
16	NaH	sodium hydride	nah
17	NaH^-	sodium hydride anion	nah-
18	Be	Beryllium atom	be
19	Be^-	Beryllium atom anion	be-
20	Mg	Magnesium atom	mg
21	Ca	Calcium atom	ca
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	BeH^-	berylium monohydride anion	beh-
26	BeH⁺	beryllium monohydride cation	beh+
27	MgH^-	magnesium monohydride anion	mgh-
28	MgH⁺	magnesium monohydride cation	mgh+
29	CaH⁺	Calcium monohydride cation	cah+
30	ZnH⁺	Zinc, protonated	znh+
31	BeH₂	beryllium dihydride	beh2
32	MgH₂	magnesium dihydride	mgh2
33	CaH₂	Calcium Hydride	cah2
34	ZnH₂	Zinc hydride	znh2
35	B^-	Boron atom anion	b-
36	BH	Boron monohydride	bh
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	ScH	Scandium monohydride	sch
43	GaH	Gallium monohydride	gah
44	BH₂	boron dihydride	bh2
45	BH₂⁺	Boron dihydride cation	bh2+
46	AlH₂	aluminum dihydride	alh2
47	BH₃	boron trihydride	bh3
48	BH₃^-	boron trihydride anion	bh3-
49	AlH₃	aluminum trihydride	alh3
50	GaH₃	Gallium trihydride	gah3
51	AlH₄^-	Aluminum tetrahydride anion	alh4-
52	C^-	Carbon atom anion	c-
53	Ti	Titanium atom	ti
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Ge⁺	Germanium cation	ge+
57	Sn	Tin atom	sn
58	Sn⁺	Tin cation	sn+
59	CH^-	methylidyne anion	ch-
60	CH⁺	Methylidyne cation	ch+
61	SiH⁺	silicon monohydride cation	sih+
62	GeH⁺	Germaniun monohyrdide cation	geh+
63	SiH₂	silicon dihydride	sih2
64	CH₃^-	methyl anion	ch3-
65	CH₃⁺	methyl cation	ch3+
66	CD₄	methane-d4	cd4
67	CH₂D₂	methane-d2	ch2d2
68	CH₃D	methane-d	ch3d
69	CH₄	Methane	ch4
70	CH₄^-	Methane anion	ch4-
71	CH₄⁺	Methane cation	ch4+
72	CHD₃	methane-d3	chd3
73	SiH₂D₂	silane-d2	sih2d2
74	SiH₄	Silane	sih4
75	GeH₄	Germane	geh4
76	SnH₄	Stannane	snh4
77	SiH₅⁺	Silane, protonated	sih5+
78	Sb	Antimony atom	sb
79	NH	Imidogen	nh
80	NH^-	Imidogen anion	nh-
81	NH⁺	imidogen cation	nh+
82	PH^-	phosphorus monohydride anion	ph-
83	PH⁺	phosphorus monohydride cation	ph+
84	AsH⁺	Arsenic monohydride cation	ash+
85	SbH	Antimony monohydride	sbh
86	ND₂	Amidogen-d2	nd2
87	NH₂^-	amino anion	nh2-
88	PH₂	Phosphino radical	ph2
89	AsH₂⁺	Arsenic dihydride cation	ash2+
90	ND₃	Ammonia-d3	nd3
91	NH₃	Ammonia	nh3
92	PH₃	Phosphine	ph3
93	AsH₃	Arsine	ash3
94	SbH₃	Stibine	sbh3
95	AsH₄⁺	Arsonium	ash4+
96	NH₄⁺	ammonium cation	nh4+
97	PH₄⁺	phosphonium cation	ph4+
98	Cr	Chromium atom	cr
99	Te	Tellurium atom	te
100	Te⁺	Tellurium atom cation	te+
101	DO	Hydroxyl-d	od
102	DS	Mercapto-d	ds
103	HSe^-	selenium monohydride anion	hse-
104	TeH	Telluryl radical	teh
105	D₂O	Deuterium oxide	d2o
106	H₂O	Water	h2o
107	HDO	Water-d1	hdo
108	D₂S	Hydrogen sulfide-d2	d2s
109	H₂S	Hydrogen sulfide	h2s
110	H₂Te	Hydrogen Telluride	h2te
111	H₃O⁺	hydronium cation	h3o+
112	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
113	Mn	Manganese atom	mn
114	I	Iodine atom	iodine
115	I^-	Iodine atom anion	iodine-
116	I⁺	Iodine atom cation	iodine+
117	DF	Hydrofluoric acid-d	df
118	HF	Hydrogen fluoride	hf
119	DCl	Hydrochloric acid-d	dcl
120	HCl	Hydrogen chloride	hcl
121	HBr	hydrogen bromide	hbr
122	HI	Hydrogen iodide	hi
123	H₂F⁺	dihydrogen fluoride cation	h2f+
124	H₂Br⁺	protonated hydrogen bromide	h2br+
125	H₂I⁺	Iodonium	h2i+
126	Ne	Neon atom	ne
127	Ar	Argon atom	ar
128	Fe	Iron atom	fe
129	Xe	Xenon atom	xe
130	HeLi⁺	Helium Lithium cation	heli+
131	NeH⁺	neon hydrogen cation	neh+
132	KrH⁺	Protonated Krypton	krh+
133	XeH⁺	Xenon, protonated	xeh+
134	H₂Ar	H2 Ar dimer	h2ar
135	Co	Cobalt atom	cobalt
136	Ni	Nickel atom	ni
137	Li₂	Lithium diatomic	li2
138	Li₂^-	lithium diatomic anion	li2-
139	NaLi	lithium sodium	lina
140	NaLi^-	lithium sodium anion	lina-
141	NaLi⁺	lithium sodium cation	lina+
142	LiK	Lithium Potassium	lik
143	Na₂	Sodium diatomic	na2
144	NaK	Sodium Potassium	nak
145	K₂	Potassium diatomic	k2
146	Cu₂	Copper diatomic	cu2
147	Be₂	Beryllium diatomic	be2
148	Be₂⁺	Beryllium diatomic cation	be2+
149	BeMg	Beryllium Magnesium	bemg
150	Mg₂	Magnesium diatomic	mg2
151	Mg₂^-	magnesium diatomic anion	mg2-
152	Mg₂⁺	magnesium diatomic cation	mg2+
153	Ca₂	Calcium diatomic	ca2
154	LiAl	Lithium Aluminum	lial
155	B₂^-	Boron diatomic anion	b2-
156	Al₂	Aluminum diatomic	al2
157	Al₂^-	aluminum diatomic anion	al2-
158	Al₂⁺	aluminum diatomic cation	al2+
159	LiBH₄	Lithium borohydride	libh4
160	B₂H₄	Diborane(4) D2d	b2h4
161	HBHHBH	Diborane(4) C2V	hbhhbh
162	B₂H₆	Diborane	b2h6
163	Al₂H₆	dialane	al2h6
164	Ga₂H₆	digallane	ga2h6
165	BC⁺	boron monocarbide cation	bc+
166	C₂	Carbon diatomic	c2
167	C₂^-	carbon diatomic anion	c2-
168	Si₂	Silicon diatomic	si2
169	Si₂^-	silcon diatomic anion	si2-
170	Si₂⁺	silcon diatomic cation	si2+
171	C₂H^-	Ethynyl anion	c2h-
172	C₂H⁺	Ethynyl cation	c2h+
173	C₂H₂	Acetylene	c2h2
174	CCH₂	vinylidene	vinylidene
175	Si₂H₂	disilyne	si2h2
176	CH₃Li	methyl lithium	ch3li
177	CuCH₃	monomethyl copper	cuch3
178	CH₂BH	methyleneborane	ch2bh
179	C₂H₃^-	vinyl anion	c2h3-
180	C₂H₄	Ethylene	c2h4
181	Si₂H₄	Disilene	si2h4
182	CH₃BH₂	methylborane	ch3bh2
183	C₂H₅^-	Ethyl anion	c2h5-
184	C₂H₅⁺	Ethyl cation	c2h5+
185	C₂H₆	Ethane	c2h6
186	CH₃SiH₃	methyl silane	ch3sih3
187	Si₂H₆	disilane	si2h6
188	GeH₃CH₃	methyl germane	geh3ch3
189	C₂H₇⁺	Ethane, protonated	c2h7+
190	BeN⁺	Beryllium mononitride cation	ben+
191	BN^-	boron nitride anion	bn-
192	AlN^-	aluminum mononitride anion	aln-
193	AlN⁺	aluminum mononitride cation	aln+
194	BN⁺	boron nitride cation	bn+
195	AlN	Aluminum nitride	aln
196	CN^-	cyanide anion	cn-
197	CN⁺	Cyano cation	cn+
198	CP	Carbon monophosphide	cp
199	CP^-	carbon monophosphide anion	cp-
200	CP⁺	carbon monophosphide cation	cp+
201	SiN	Silicon nitride	sin
202	SiN^-	silicon mononitride anion	sin-
203	SiN⁺	silicon mononitride cation	sin+
204	TiN	Titanium mononitride	tin
205	N₂	Nitrogen diatomic	n2
206	PN	Phosphorus mononitride	pn
207	PN^-	phosphorus nitride anion	pn-
208	PN⁺	phosphorus nitride cation	pn+
209	P₂	Phosphorus diatomic	p2
210	P₂^-	phosphorus diatomic anion	p2-
211	P₂⁺	phosphorus diatomic cation	p2+
212	AsN	Arsenic mononitride	asn
213	AsP	Arsenic monophosphide	asp
214	SbN	Antimony nitride	sbn
215	As₂	Arsenic diatomic	as2
216	HNC	hydrogen isocyanide	hnc
217	HCN	Hydrogen cyanide	hcn
218	HCN^-	Hydrogen cyanide anion	hcn-
219	HCP	Phosphaethyne	hcp
220	NNH	Dinitrogen monohydride	nnh
221	NNH⁺	Dinitrogen monohydride cation	nnh+
222	HPO	Hydrogen phosphorus oxide	hpo
223	LiNH₂	lithium amide	linh2
224	HBNH	Boranimine	hbnh
225	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
226	HCNH⁺	N-protonated HCN	hcnh+
227	H₂NN	Isodiazene	h2nn
228	N₂H₂	(E)-diazene	n2h2
229	N₂H₂	(Z)-Diazene	n2h2z
230	CH₂NH	Methanimine	ch3n
231	CHNH₂	aminomethylene	chnh2
232	CH₂PH	Phosphaethene	ch3p
233	BH₂NH₂	Boranamine	bh2nh2
234	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
235	N₂H₄	Hydrazine	n2h4
236	P₂H₄	Diphosphine	p2h4
237	CH₃NH₂	methyl amine	ch3nh2
238	CH₃PH₂	Methyl phosphine	ch3ph2
239	SiH₃NH₂	Silane, amino	sih3nh2
240	N₂H₅⁺	protonated hydrazine	n2h5+
241	BH₃PH₃	borane phosphine	bh3ph3
242	BH₃NH₃	borane ammonia	bh3nh3
243	CH₃NH₃⁺	protonated methylamine	ch3nh3+
244	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
245	NH₃NH₃	Ammonia Dimer	nh3nh3
246	N₂H₇⁺	ammonia ammonium dimer	n2h7+
247	NaO^-	sodium oxide anion	nao-
248	NaO⁺	sodium oxide cation	nao+
249	CuO	Copper Monoxide	cuo
250	BeO	beryllium oxide	beo
251	BeS	beryllium sulfide	bes
252	MgO	magnesium oxide	mgo
253	MgO^-	magnesium oxide anion	mgo-
254	MgO⁺	magnesium oxide cation	mgo+
255	CaO	Calcium monoxide	cao
256	MgS	magnesium sulfide	mgs
257	MgS^-	magnesium sulfide anion	mgs-
258	MgS⁺	magnesium sulfide cation	mgs+
259	CaS	Calcium sulfide	cas
260	ZnO	zinc monoxide	zno
261	ZnS	Zinc sulfide	zns
262	BeS^-	Beryllium monosulfide anion	bes-
263	BeS⁺	Beryllium monosulfide cation	bes+
264	AlO	Aluminum monoxide	alo
265	AlO^-	Aluminum monoxide anion	alo-
266	AlO⁺	aluminum monoxide cation	alo+
267	BS	boron sulfide	bs
268	BS^-	boron monosulfide anion	bs-
269	BS⁺	boron monosulfide cation	bs+
270	AlS	Aluminum sulfide	als
271	AlS^-	aluminum monosulfide anion	als-
272	AlS⁺	aluminum monosulfide cation	als+
273	BO⁺	boron monoxide cation	bo+
274	CO	Carbon monoxide	co
275	CS	carbon monosulfide	cs
276	CS^-	carbon monosulfide anion	cs-
277	CS⁺	carbon monosulfide cation	cs+
278	SiO	Silicon monoxide	sio
279	SiO^-	silicon monoxide anion	sio-
280	SiO⁺	silicon monoxide cation	sio+
281	SiS	silicon monosulfide	sis
282	SiS^-	silicon monosulfide anion	sis-
283	SiS⁺	silicon monosulfide cation	sis+
284	CSe	Carbon monoselenide	cse
285	CSe^-	Carbon monoselenide anion	cse-
286	CSe⁺	Carbon monoselenide cation	cse+
287	GeO	Germanium monoxide	geo
288	GeS	Germanium monosulfide	ges
289	SiSe	Silicon Monoselenide	sise
290	GeSe	Germanium monoselenide	gese
291	NO⁺	nitric oxide cation	no+
292	NS⁺	nitrogen sulfide cation	ns+
293	PO^-	phosphorus monoxide anion	po-
294	PO⁺	phosphorus monoxide cation	po+
295	PS^-	phosphorus monosulfide anion	ps-
296	PS⁺	phosphorus monosulfide cation	ps+
297	O₂^--	dioxygen dianion	o2--
298	SO^-	sulfur monoxide anion	so-
299	S₂^-	sulfur diatomic anion	s2-
300	S₂⁺	sulfur diatomic cation	s2+
301	SeO^-	selenium monoxide anion	seo-
302	SeO⁺	selenium monoxide cation	seo+
303	SeS	Selenium monosulfide	ses
304	SeS^-	selenium monosulfide anion	ses-
305	SeS⁺	selenium monosulfide cation	ses+
306	TeO	Tellurium monoxide	teo
307	Se₂^-	selenium diatomic anion	se2-
308	Se₂⁺	selenium diatomic cation	se2+
309	Te₂	Tellurium diatomic	te2
310	LiOH	lithium hydroxide	lioh
311	NaOH	sodium hydroxide	naoh
312	KOH	Potassium hydroxide	koh
313	MgOH	magnesium hydroxide	mgoh
314	CaOH	Calcium monohydroxide	caoh
315	HBO	Boron hydride oxide	hbo
316	HBS	hydrogen boron sulfide	hbs
317	COH⁺	Carbon Monoxide, protonated	coh+
318	HCS	Thioformyl radical	hcs
319	HCS^-	Thioformyl anion	hcs-
320	HNS	Sulfur imide	hns
321	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
322	H₂CO	Formaldehyde	h2co
323	HOCH	hydroxycarbene	hoch
324	H₂CS	Thioformaldehyde	h2cs
325	H₂CSe	Selenoformaldehyde	h2cse
326	H₂O₂	Hydrogen peroxide	h2o2
327	H₂OO	water oxide	h2oo
328	HOSH	hydrogen thioperoxide	hosh
329	H₂S₂	Disulfane	h2s2
330	H₂Se₂	hydrogen diselenide	h2se2
331	CH₂OH⁺	hydroxymethyl cation	ch2oh+
332	CH₃O	Methoxy radical	ch3o
333	CH₃O^-	methoxy anion	ch3o-
334	CH₃S	thiomethoxy	ch3s
335	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
336	NH₂OH	hydroxylamine	nh2oh
337	NH₃O	Ammonia Oxide	nh3o
338	H₂POH	Phosphinous acid	h2poh
339	H₃PO	Phosphine oxide	h3po
340	NH₂SH	Thiohydroxylamine	nh2sh
341	NH₃S	sulfidoazane	nh3s
342	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
343	CH₃OH	Methyl alcohol	ch3oh
344	CH₃SH	Methanethiol	ch3sh
345	SiH₃OH	silanol	sih3oh
346	CH₃SeH	Methane selenol	ch3seh
347	H₂OH₂O	water dimer	h2oh2o
348	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
349	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
350	H₂ONH₃	Water Ammonia Dimer	h2onh3
351	H₅O₂⁺	Dihydroxonium ion	h5o2+
352	LiF	lithium fluoride	lif
353	LiCl	lithium chloride	licl
354	LiCl^-	lithium chloride anion	licl-
355	LiCl⁺	lithium chloride cation	licl+
356	NaF	sodium fluoride	naf
357	NaF^-	sodium fluoride anion	naf-
358	KF	Potassium Fluoride	kf
359	NaCl	Sodium Chloride	nacl
360	NaCl^-	sodium chloride anion	nacl-
361	NaCl⁺	sodium chloride cation	nacl+
362	KCl	Potassium Chloride	kcl
363	CuF	Copper monofluoride	cuf
364	LiBr	Lithium Bromide	libr
365	LiBr^-	lithium bromide anion	libr-
366	LiBr⁺	lithium bromide cation	libr+
367	CuCl	Copper monochloride	cucl
368	NaBr	Sodium Bromide	nabr
369	NaBr^-	sodium bromide anion	nabr-
370	NaBr⁺	sodium bromide cation	nabr+
371	KBr	Potassium Bromide	kbr
372	LiI	Lithium Iodide	lii
373	NaI	Sodium Iodide	nai
374	KI	Potassium Iodide	ki
375	BeF	Beryllium monofluoride	bef
376	BeCl	beryllium monochloride	becl
377	MgF	Magnesium monofluoride	mgf
378	MgF^-	magnesium fluoride anion	mgf-
379	MgF⁺	magnesium fluoride cation	mgf+
380	CaF	Calcium monofluoride	caf
381	MgCl	magnesium monochloride	mgcl
382	MgCl^-	magnesium monochloride anion	mgcl-
383	MgCl⁺	magnesium monochloride cation	mgcl+
384	ZnF^-	Zinc monofluoride anion	znf-
385	ZnF⁺	Zinc monofluoride cation	znf+
386	BeCl^-	beryllium monochloride anion	becl-
387	BeCl⁺	beryllium monochloride cation	becl+
388	BF	Boron monofluoride	bf
389	BF^-	Boron monofluoride anion	bf-
390	BF⁺	Boron monofluoride cation	bf+
391	AlF	Aluminum monofluoride	alf
392	AlF^-	Aluminum monofluoride anion	alf-
393	AlF⁺	Aluminum monofluoride cation	alf+
394	BCl	boron monochloride	bcl
395	BCl^-	boron monochloride anion	bcl-
396	BCl⁺	boron monochloride cation	bcl+
397	AlCl	Aluminum monochloride	alcl
398	AlCl^-	aluminum monochloride anion	alcl-
399	AlCl⁺	aluminum monochloride cation	alcl+
400	ScF	Scandium monofluoride	scf
401	BBr	Boron monobromide	bbr
402	AlBr	Aluminum monobromide	albr
403	AlI	Aluminum monoiodide	ali
404	GaBr	Gallium monobromide	gabr
405	CF^-	carbon monofluoride anion	cf-
406	CF⁺	carbon monofluoride cation	cf+
407	CCl	carbon monochloride	ccl
408	CCl^-	carbon monochloride anion	ccl-
409	CCl⁺	carbon monochloride cation	ccl+
410	SiF⁺	silicon monofluoride cation	sif+
411	SiCl^-	silicon monochloride anion	sicl-
412	SiCl⁺	silicon monochloride cation	sicl+
413	GeF⁺	Germanium monofluoride cation	gef+
414	GeCl⁺	Germanium monochloride cation	gecl+
415	NF	nitrogen fluoride	nf
416	NF^-	nitrogen monofluorine anion	nf-
417	NF⁺	nitrogen monofluoirde cation	nf+
418	PF	phosphorus monofluoride	pf
419	PF^-	phosphorus monofluoride anion	pf-
420	PF⁺	phosphorus monofluoride cation	pf+
421	PCl	phosphorus chloride	pcl
422	PCl^-	phosphorus monochloride anion	pcl-
423	PCl⁺	phosphorus monochloride cation	pcl+
424	SbF	Antimony monofluoride	sbf
425	SbCl	Antimony monochloride	sbcl
426	FO^-	flourine oxide anion	fo-
427	FO⁺	fluorine monoxide cation	fo+
428	ClO^-	chlorine monoxide anion	clo-
429	SF^-	sulfur monofluoride anion	sf-
430	SCl^-	sulfur monochloride anion	scl-
431	BrO^-	Bromine monoxide anion	bro-
432	IO	Iodine monoxide	io
433	BrCl	Bromine monochloride	brcl
434	F₂	Fluorine diatomic	f2
435	ClF	Chlorine monofluoride	clf
436	ClF^-	clorine monofluoride anion	clf-
437	Cl₂	Chlorine diatomic	cl2
438	BrF	Bromine monofluoride	brf
439	BrF^-	bromine fluoride anion	brf-
440	BrF⁺	bromine fluoride cation	brf+
441	BrCl^-	bromine chloride anion	brcl-
442	BrCl⁺	bromine chloride cation	brcl+
443	IF	Iodine monofluoride	if
444	Br₂	Bromine diatomic	br2
445	ICl	Iodine monochloride	icl
446	IBr	Iodine monobromide	ibr
447	I₂	Iodine diatomic	i2
448	HCF	Fluoromethylene	hcf
449	HCCl	Chloromethylene	hccl
450	HSiF	fluorosilylene	hsif
451	HSiCl	Chlorosilylene	hsicl
452	HSiBr	monobromosilylene	hsibr
453	CHBr	bromomethylene	chbr
454	HOF	Hypofluorous acid	hfo
455	DOCl	Hypochlorous acid-d	docl
456	HOCl	hypochlorous acid	hocl
457	HOBr	Hypobromous acid	hobr
458	HOI	Hypoiodous acid	hoi
459	F₂H⁺	Fluorine, protonated	f2h+
460	FHF	Hydrogen difluoride	fhf
461	FHF^-	Hydrogen difluoride anion	fhf-
462	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
463	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
464	Cl₂H⁺	Chlorine, protonated	cl2h+
465	CH₂F⁺	fluoromethyl cation	ch2f+
466	CH₂Cl⁺	chloromethyl cation	ch2cl+
467	NH₂F	monofluoroamine	nh2f
468	NH₂Cl	chloramine	nh2cl
469	H₂F₂	Hydrogen fluoride dimer	h2f2
470	CD₃F	methylfluoride-d3	cd3f
471	CH₃F	Methyl fluoride	ch3f
472	CD₃Cl	methyl chloride d3	cd3cl
473	CH₃Cl	Methyl chloride	ch3cl
474	SiH₃F	monofluorosilane	sih3f
475	SiH₃Cl	chlorosilane	sih3cl
476	GeH₃F	monofluorogermane	geh3f
477	GeH₃Cl	monochlorogermane	geh3cl
478	SiH₃Br	bromosilane	sih3br
479	CH₃I	methyl iodide	ch3i
480	SiH₃I	Silyl Iodide	sih3i
481	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
482	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
483	NH₄Cl	Ammonium chloride	nh4cl
484	LiNe⁺	Lithium Neon cation	line+
485	Ne₂	Neon diatomic	ne2
486	Ar₂	Argon diatomic	ar2
487	Li₃⁺	Lithium trimer cation	li3+
488	C₃⁺	carbon trimer cation	c3+
489	SiC₂	Silicon dicarbide	sic2
490	C₃H₃	Propargyl radical	propargyl
491	C₃H₄	cyclopropene	cprop
492	CH₂CCH₂	allene	allene
493	CH₃CCH	propyne	propyne
494	C₃H₅⁺	Allyl cation	allyl+
495	Zn(CH₃)₂	dimethyl zinc	dmz
496	C₃H₆	Cyclopropane	c3h6
497	CH₂CHCH₃	Propene	propene
498	C₃H₇⁺	cyclopropane, protonated	c3h7+
499	CH₃CHCH₃⁺	Isopropyl cation	prop2yl+
500	C₃H₈	Propane	propane

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

Helium atom

HeH

Helium hydride

heh

Li^-

Lithium atom anion

li-

Na⁺

Sodium atom cation

na+

Copper atom

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

Beryllium atom

Be^-

Beryllium atom anion

be-

Magnesium atom

Calcium atom

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 cation

cah+

ZnH⁺

Zinc, protonated

znh+

BeH₂

beryllium dihydride

beh2

MgH₂

magnesium dihydride

mgh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

Boron monohydride

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

GaH

Gallium monohydride

gah

BH₂

boron dihydride

bh2

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃

aluminum trihydride

alh3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Ge⁺

Germanium cation

ge+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

SiH₂

silicon dihydride

sih2

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄

Methane

ch4

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₂D₂

silane-d2

sih2d2

SiH₄

Silane

sih4

GeH₄

Germane

geh4

SnH₄

Stannane

snh4

SiH₅⁺

Silane, protonated

sih5+

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

NH₃

Ammonia

nh3

PH₃

Phosphine

ph3

AsH₃

Arsine

ash3

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

NH₄⁺

ammonium cation

nh4+

PH₄⁺

phosphonium cation

ph4+

Chromium atom

Tellurium atom

100

Te⁺

Tellurium atom cation

te+

101

Hydroxyl-d

102

Mercapto-d

103

HSe^-

selenium monohydride anion

hse-

104

TeH

Telluryl radical

teh

105

D₂O

Deuterium oxide

d2o

106

H₂O

Water

h2o

107

HDO

Water-d1

hdo

108

D₂S

Hydrogen sulfide-d2

d2s

109

H₂S

Hydrogen sulfide

h2s

110

H₂Te

Hydrogen Telluride

h2te

111

H₃O⁺

hydronium cation

h3o+

112

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

113

Manganese atom

114

Iodine atom

iodine

115

I^-

Iodine atom anion

iodine-

116

I⁺

Iodine atom cation

iodine+

117

Hydrofluoric acid-d

118

Hydrogen fluoride

119

DCl

Hydrochloric acid-d

dcl

120

HCl

Hydrogen chloride

hcl

121

HBr

hydrogen bromide

hbr

122

Hydrogen iodide

123

H₂F⁺

dihydrogen fluoride cation

h2f+

124

H₂Br⁺

protonated hydrogen bromide

h2br+

125

H₂I⁺

Iodonium

h2i+

126

Neon atom

127

Argon atom

128

Iron atom

129

Xenon atom

130

HeLi⁺

Helium Lithium cation

heli+

131

NeH⁺

neon hydrogen cation

neh+

132

KrH⁺

Protonated Krypton

krh+

133

XeH⁺

Xenon, protonated

xeh+

134

H₂Ar

H2 Ar dimer

h2ar

135

Cobalt atom

cobalt

136

Nickel atom

137

Li₂

Lithium diatomic

li2

138

Li₂^-

lithium diatomic anion

li2-

139

NaLi

lithium sodium

lina

140

NaLi^-

lithium sodium anion

lina-

141

NaLi⁺

lithium sodium cation

lina+

142

LiK

Lithium Potassium

lik

143

Na₂

Sodium diatomic

na2

144

NaK

Sodium Potassium

nak

145

K₂

Potassium diatomic

146

Cu₂

Copper diatomic

cu2

147

Be₂

Beryllium diatomic

be2

148

Be₂⁺

Beryllium diatomic cation

be2+

149

BeMg

Beryllium Magnesium

bemg

150

Mg₂

Magnesium diatomic

mg2

151

Mg₂^-

magnesium diatomic anion

mg2-

152

Mg₂⁺

magnesium diatomic cation

mg2+

153

Ca₂

Calcium diatomic

ca2

154

LiAl

Lithium Aluminum

lial

155

B₂^-

Boron diatomic anion

b2-

156

Al₂

Aluminum diatomic

al2

157

Al₂^-

aluminum diatomic anion

al2-

158

Al₂⁺

aluminum diatomic cation

al2+

159

LiBH₄

Lithium borohydride

libh4

160

B₂H₄

Diborane(4) D2d

b2h4

161

HBHHBH

Diborane(4) C2V

hbhhbh

162

B₂H₆

Diborane

b2h6

163

Al₂H₆

dialane

al2h6

164

Ga₂H₆

digallane

ga2h6

165

BC⁺

boron monocarbide cation

bc+

166

C₂

Carbon diatomic

167

C₂^-

carbon diatomic anion

c2-

168

Si₂

Silicon diatomic

si2

169

Si₂^-

silcon diatomic anion

si2-

170

Si₂⁺

silcon diatomic cation

si2+

171

C₂H^-

Ethynyl anion

c2h-

172

C₂H⁺

Ethynyl cation

c2h+

173

C₂H₂

Acetylene

c2h2

174

CCH₂

vinylidene

175

Si₂H₂

disilyne

si2h2

176

CH₃Li

methyl lithium

ch3li

177

CuCH₃

monomethyl copper

cuch3

178

CH₂BH

methyleneborane

ch2bh

179

C₂H₃^-

vinyl anion

c2h3-

180

C₂H₄

Ethylene

c2h4

181

Si₂H₄

Disilene

si2h4

182

CH₃BH₂

methylborane

ch3bh2

183

C₂H₅^-

Ethyl anion

c2h5-

184

C₂H₅⁺

Ethyl cation

c2h5+

185

C₂H₆

Ethane

c2h6

186

CH₃SiH₃

methyl silane

ch3sih3

187

Si₂H₆

disilane

si2h6

188

GeH₃CH₃

methyl germane

geh3ch3

189

C₂H₇⁺

Ethane, protonated

c2h7+

190

BeN⁺

Beryllium mononitride cation

ben+

191

BN^-

boron nitride anion

bn-

192

AlN^-

aluminum mononitride anion

aln-

193

AlN⁺

aluminum mononitride cation

aln+

194

BN⁺

boron nitride cation

bn+

195

AlN

Aluminum nitride

aln

196

CN^-

cyanide anion

cn-

197

CN⁺

Cyano cation

cn+

198

Carbon monophosphide

199

CP^-

carbon monophosphide anion

cp-

200

CP⁺

carbon monophosphide cation

cp+

201

SiN

Silicon nitride

sin

202

SiN^-

silicon mononitride anion

sin-

203

SiN⁺

silicon mononitride cation

sin+

204

TiN

Titanium mononitride

tin

205

N₂

Nitrogen diatomic

206

Phosphorus mononitride

207

PN^-

phosphorus nitride anion

pn-

208

PN⁺

phosphorus nitride cation

pn+

209

P₂

Phosphorus diatomic

210

P₂^-

phosphorus diatomic anion

p2-

211

P₂⁺

phosphorus diatomic cation

p2+

212

AsN

Arsenic mononitride

asn

213

AsP

Arsenic monophosphide

asp

214

SbN

Antimony nitride

sbn

215

As₂

Arsenic diatomic

as2

216

HNC

hydrogen isocyanide

hnc

217

HCN

Hydrogen cyanide

hcn

218

HCN^-

Hydrogen cyanide anion

hcn-

219

HCP

Phosphaethyne

hcp

220

NNH

Dinitrogen monohydride

nnh

221

NNH⁺

Dinitrogen monohydride cation

nnh+

222

HPO

Hydrogen phosphorus oxide

hpo

223

LiNH₂

lithium amide

linh2

224

HBNH

Boranimine

hbnh

225

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

226

HCNH⁺

N-protonated HCN

hcnh+

227

H₂NN

Isodiazene

h2nn

228

N₂H₂

(E)-diazene

n2h2

229

N₂H₂

(Z)-Diazene

n2h2z

230

CH₂NH

Methanimine

ch3n

231

CHNH₂

aminomethylene

chnh2

232

CH₂PH

Phosphaethene

ch3p

233

BH₂NH₂

Boranamine

bh2nh2

234

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

235

N₂H₄

Hydrazine

n2h4

236

P₂H₄

Diphosphine

p2h4

237

CH₃NH₂

methyl amine

ch3nh2

238

CH₃PH₂

Methyl phosphine

ch3ph2

239

SiH₃NH₂

Silane, amino

sih3nh2

240

N₂H₅⁺

protonated hydrazine

n2h5+

241

BH₃PH₃

borane phosphine

bh3ph3

242

BH₃NH₃

borane ammonia

bh3nh3

243

CH₃NH₃⁺

protonated methylamine

ch3nh3+

244

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

245

NH₃NH₃

Ammonia Dimer

nh3nh3

246

N₂H₇⁺

ammonia ammonium dimer

n2h7+

247

NaO^-

sodium oxide anion

nao-

248

NaO⁺

sodium oxide cation

nao+

249

CuO

Copper Monoxide

cuo

250

BeO

beryllium oxide

beo

251

BeS

beryllium sulfide

bes

252

MgO

magnesium oxide

mgo

253

MgO^-

magnesium oxide anion

mgo-

254

MgO⁺

magnesium oxide cation

mgo+

255

CaO

Calcium monoxide

cao

256

MgS

magnesium sulfide

mgs

257

MgS^-

magnesium sulfide anion

mgs-

258

MgS⁺

magnesium sulfide cation

mgs+

259

CaS

Calcium sulfide

cas

260

ZnO

zinc monoxide

zno

261

ZnS

Zinc sulfide

zns

262

BeS^-

Beryllium monosulfide anion

bes-

263

BeS⁺

Beryllium monosulfide cation

bes+

264

AlO

Aluminum monoxide

alo

265

AlO^-

Aluminum monoxide anion

alo-

266

AlO⁺

aluminum monoxide cation

alo+

267

boron sulfide

268

BS^-

boron monosulfide anion

bs-

269

BS⁺

boron monosulfide cation

bs+

270

AlS

Aluminum sulfide

als

271

AlS^-

aluminum monosulfide anion

als-

272

AlS⁺

aluminum monosulfide cation

als+

273

BO⁺

boron monoxide cation

bo+

274

Carbon monoxide

275

carbon monosulfide

276

CS^-

carbon monosulfide anion

cs-

277

CS⁺

carbon monosulfide cation

cs+

278

SiO

Silicon monoxide

sio

279

SiO^-

silicon monoxide anion

sio-

280

SiO⁺

silicon monoxide cation

sio+

281

SiS

silicon monosulfide

sis

282

SiS^-

silicon monosulfide anion

sis-

283

SiS⁺

silicon monosulfide cation

sis+

284

CSe

Carbon monoselenide

cse

285

CSe^-

Carbon monoselenide anion

cse-

286

CSe⁺

Carbon monoselenide cation

cse+

287

GeO

Germanium monoxide

geo

288

GeS

Germanium monosulfide

ges

289

SiSe

Silicon Monoselenide

sise

290

GeSe

Germanium monoselenide

gese

291

NO⁺

nitric oxide cation

no+

292

NS⁺

nitrogen sulfide cation

ns+

293

PO^-

phosphorus monoxide anion

po-

294

PO⁺

phosphorus monoxide cation

po+

295

PS^-

phosphorus monosulfide anion

ps-

296

PS⁺

phosphorus monosulfide cation

ps+

297

O₂^--

dioxygen dianion

o2--

298

SO^-

sulfur monoxide anion

so-

299

S₂^-

sulfur diatomic anion

s2-

300

S₂⁺

sulfur diatomic cation

s2+

301

SeO^-

selenium monoxide anion

seo-

302

SeO⁺

selenium monoxide cation

seo+

303

SeS

Selenium monosulfide

ses

304

SeS^-

selenium monosulfide anion

ses-

305

SeS⁺

selenium monosulfide cation

ses+

306

TeO

Tellurium monoxide

teo

307

Se₂^-

selenium diatomic anion

se2-

308

Se₂⁺

selenium diatomic cation

se2+

309

Te₂

Tellurium diatomic

te2

310

LiOH

lithium hydroxide

lioh

311

NaOH

sodium hydroxide

naoh

312

KOH

Potassium hydroxide

koh

313

MgOH

magnesium hydroxide

mgoh

314

CaOH

Calcium monohydroxide

caoh

315

HBO

Boron hydride oxide

hbo

316

HBS

hydrogen boron sulfide

hbs

317

COH⁺

Carbon Monoxide, protonated

coh+

318

HCS

Thioformyl radical

hcs

319

HCS^-

Thioformyl anion

hcs-

320

HNS

Sulfur imide

hns

321

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

322

H₂CO

Formaldehyde

h2co

323

HOCH

hydroxycarbene

hoch

324

H₂CS

Thioformaldehyde

h2cs

325

H₂CSe

Selenoformaldehyde

h2cse

326

H₂O₂

Hydrogen peroxide

h2o2

327

H₂OO

water oxide

h2oo

328

HOSH

hydrogen thioperoxide

hosh

329

H₂S₂

Disulfane

h2s2

330

H₂Se₂

hydrogen diselenide

h2se2

331

CH₂OH⁺

hydroxymethyl cation

ch2oh+

332

CH₃O

Methoxy radical

ch3o

333

CH₃O^-

methoxy anion

ch3o-

334

CH₃S

thiomethoxy

ch3s

335

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

336

NH₂OH

hydroxylamine

nh2oh

337

NH₃O

Ammonia Oxide

nh3o

338

H₂POH

Phosphinous acid

h2poh

339

H₃PO

Phosphine oxide

h3po

340

NH₂SH

Thiohydroxylamine

nh2sh

341

NH₃S

sulfidoazane

nh3s

342

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

343

CH₃OH

Methyl alcohol

ch3oh

344

CH₃SH

Methanethiol

ch3sh

345

SiH₃OH

silanol

sih3oh

346

CH₃SeH

Methane selenol

ch3seh

347

H₂OH₂O

water dimer

h2oh2o

348

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

349

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

350

H₂ONH₃

Water Ammonia Dimer

h2onh3

351

H₅O₂⁺

Dihydroxonium ion

h5o2+

352

LiF

lithium fluoride

lif

353

LiCl

lithium chloride

licl

354

LiCl^-

lithium chloride anion

licl-

355

LiCl⁺

lithium chloride cation

licl+

356

NaF

sodium fluoride

naf

357

NaF^-

sodium fluoride anion

naf-

358

Potassium Fluoride

359

NaCl

Sodium Chloride

nacl

360

NaCl^-

sodium chloride anion

nacl-

361

NaCl⁺

sodium chloride cation

nacl+

362

KCl

Potassium Chloride

kcl

363

CuF

Copper monofluoride

cuf

364

LiBr

Lithium Bromide

libr

365

LiBr^-

lithium bromide anion

libr-

366

LiBr⁺

lithium bromide cation

libr+

367

CuCl

Copper monochloride

cucl

368

NaBr

Sodium Bromide

nabr

369

NaBr^-

sodium bromide anion

nabr-

370

NaBr⁺

sodium bromide cation

nabr+

371

KBr

Potassium Bromide

kbr

372

LiI

Lithium Iodide

lii

373

NaI

Sodium Iodide

nai

374

Potassium Iodide

375

BeF

Beryllium monofluoride

bef

376

BeCl

beryllium monochloride

becl

377

MgF

Magnesium monofluoride

mgf

378

MgF^-

magnesium fluoride anion

mgf-

379

MgF⁺

magnesium fluoride cation

mgf+

380

CaF

Calcium monofluoride

caf

381

MgCl

magnesium monochloride

mgcl

382

MgCl^-

magnesium monochloride anion

mgcl-

383

MgCl⁺

magnesium monochloride cation

mgcl+

384

ZnF^-

Zinc monofluoride anion

znf-

385

ZnF⁺

Zinc monofluoride cation

znf+

386

BeCl^-

beryllium monochloride anion

becl-

387

BeCl⁺

beryllium monochloride cation

becl+

388

Boron monofluoride

389

BF^-

Boron monofluoride anion

bf-

390

BF⁺

Boron monofluoride cation

bf+

391

AlF

Aluminum monofluoride

alf

392

AlF^-

Aluminum monofluoride anion

alf-

393

AlF⁺

Aluminum monofluoride cation

alf+

394

BCl

boron monochloride

bcl

395

BCl^-

boron monochloride anion

bcl-

396

BCl⁺

boron monochloride cation

bcl+

397

AlCl

Aluminum monochloride

alcl

398

AlCl^-

aluminum monochloride anion

alcl-

399

AlCl⁺

aluminum monochloride cation

alcl+

400

ScF

Scandium monofluoride

scf

401

BBr

Boron monobromide

bbr

402

AlBr

Aluminum monobromide

albr

403

AlI

Aluminum monoiodide

ali

404

GaBr

Gallium monobromide

gabr

405

CF^-

carbon monofluoride anion

cf-

406

CF⁺

carbon monofluoride cation

cf+

407

CCl

carbon monochloride

ccl

408

CCl^-

carbon monochloride anion

ccl-

409

CCl⁺

carbon monochloride cation

ccl+

410

SiF⁺

silicon monofluoride cation

sif+

411

SiCl^-

silicon monochloride anion

sicl-

412

SiCl⁺

silicon monochloride cation

sicl+

413

GeF⁺

Germanium monofluoride cation

gef+

414

GeCl⁺

Germanium monochloride cation

gecl+

415

nitrogen fluoride

416

NF^-

nitrogen monofluorine anion

nf-

417

NF⁺

nitrogen monofluoirde cation

nf+

418

phosphorus monofluoride

419

PF^-

phosphorus monofluoride anion

pf-

420

PF⁺

phosphorus monofluoride cation

pf+

421

PCl

phosphorus chloride

pcl

422

PCl^-

phosphorus monochloride anion

pcl-

423

PCl⁺

phosphorus monochloride cation

pcl+

424

SbF

Antimony monofluoride

sbf

425

SbCl

Antimony monochloride

sbcl

426

FO^-

flourine oxide anion

fo-

427

FO⁺

fluorine monoxide cation

fo+

428

ClO^-

chlorine monoxide anion

clo-

429

SF^-

sulfur monofluoride anion

sf-

430

SCl^-

sulfur monochloride anion

scl-

431

BrO^-

Bromine monoxide anion

bro-

432

Iodine monoxide

433

BrCl

Bromine monochloride

brcl

434

F₂

Fluorine diatomic

435

ClF

Chlorine monofluoride

clf

436

ClF^-

clorine monofluoride anion

clf-

437

Cl₂

Chlorine diatomic

cl2

438

BrF

Bromine monofluoride

brf

439

BrF^-

bromine fluoride anion

brf-

440

BrF⁺

bromine fluoride cation

brf+

441

BrCl^-

bromine chloride anion

brcl-

442

BrCl⁺

bromine chloride cation

brcl+

443

Iodine monofluoride

444

Br₂

Bromine diatomic

br2

445

ICl

Iodine monochloride

icl

446

IBr

Iodine monobromide

ibr

447

I₂

Iodine diatomic

448

HCF

Fluoromethylene

hcf

449

HCCl

Chloromethylene

hccl

450

HSiF

fluorosilylene

hsif

451

HSiCl

Chlorosilylene

hsicl

452

HSiBr

monobromosilylene

hsibr

453

CHBr

bromomethylene

chbr

454

HOF

Hypofluorous acid

hfo

455

DOCl

Hypochlorous acid-d

docl

456

HOCl

hypochlorous acid

hocl

457

HOBr

Hypobromous acid

hobr

458

HOI

Hypoiodous acid

hoi

459

F₂H⁺

Fluorine, protonated

f2h+

460

FHF

Hydrogen difluoride

fhf

461

FHF^-

Hydrogen difluoride anion

fhf-

462

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

463

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

464

Cl₂H⁺

Chlorine, protonated

cl2h+

465

CH₂F⁺

fluoromethyl cation

ch2f+

466

CH₂Cl⁺

chloromethyl cation

ch2cl+

467

NH₂F

monofluoroamine

nh2f

468

NH₂Cl

chloramine

nh2cl

469

H₂F₂

Hydrogen fluoride dimer

h2f2

470

CD₃F

methylfluoride-d3

cd3f

471

CH₃F

Methyl fluoride

ch3f

472

CD₃Cl

methyl chloride d3

cd3cl

473

CH₃Cl

Methyl chloride

ch3cl

474

SiH₃F

monofluorosilane

sih3f

475

SiH₃Cl

chlorosilane

sih3cl

476

GeH₃F

monofluorogermane

geh3f

477

GeH₃Cl

monochlorogermane

geh3cl

478

SiH₃Br

bromosilane

sih3br

479

CH₃I

methyl iodide

ch3i

480

SiH₃I

Silyl Iodide

sih3i

481

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

482

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

483

NH₄Cl

Ammonium chloride

nh4cl

484

LiNe⁺

Lithium Neon cation

line+

485

Ne₂

Neon diatomic

ne2

486

Ar₂

Argon diatomic

ar2

487

Li₃⁺

Lithium trimer cation

li3+

488

C₃⁺

carbon trimer cation

c3+

489

SiC₂

Silicon dicarbide

sic2

490

C₃H₃

Propargyl radical

propargyl

491

C₃H₄

cyclopropene

cprop

492

CH₂CCH₂

allene

493

CH₃CCH

propyne

494

C₃H₅⁺

Allyl cation

allyl+

495

Zn(CH₃)₂

dimethyl zinc

dmz

496

C₃H₆

Cyclopropane

c3h6

497

CH₂CHCH₃

Propene

propene

498

C₃H₇⁺

cyclopropane, protonated

c3h7+

499

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

500

C₃H₈

Propane

propane

501

SiH₂(CH₃)₂

dimethylsilane

dms

502

Si₃H₈

trisilane

si3h8

503

NaCN

Sodium Cyanide

nacn

504

CuCN

Copper cyanide

cucn

505

AlCN

Aluminum monocyanide

alcn

506

AlNC

Aluminum isocyanide

alnc

507

CN₂

3H-Diazirin-3-ylidene

cn2

508

N₃^-

azide anion

n3-

509

HCNN

diazomethyl radical

hcnn

510

HNCNH

diiminomethane

hncnh

511

CH₂N₂

diazirine

ch2n2

512

CH₂NN

diazomethane

ch2nn

513

NH₂CN

cyanamide

514

HNNNH⁺

1,2-Triazadienium

n2h3+

515

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

516

CH₃CN

Acetonitrile

ch3cn

517

CH₃NC

methyl isocyanide

ch3nc

518

CHNCH₂

2H-Azirine

c157164

519

CHNHCH

1H-Azirine

chnhch

520

H₂CCNH

Ethenimine

ch2cnh

521

H₂CNCH

methyleneaminomethylene

ch2nch

522

HCCNH₂

Ethynamine

hccnh2

523

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

524

NCNH₃⁺

Cyanamide, protonated

ncnh3+

525

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

526

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

527

NHCHNH₂

aminomethanimine

cn2h4

528

C₂H₅N

Aziridine

c2h5n

529

CH₂CHNH₂

aminoethene

530

CH₂NCH₃

N-methylmethanimine

nmm

531

CH₃CHNH

ethanimine

532

NH₂BHNH₂

diaminoborane

nh2bhnh2

533

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

534

C₂H₆N⁺

aziridine, protonated

c2h6n+

535

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

536

CH₃CH₂NH₂

Ethylamine

etam

537

CH₃NHCH₃

Dimethylamine

ch3nhch3

538

CH₃PHCH₃

dimethylphosphine

ch3phch3

539

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

540

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

541

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

542

Li₂O

dilithium oxide

li2o

543

Li₂S

dilithium sulfide

li2s

544

Na₂O

disodium monoxide

na2o

545

Na₂S

Sodium sulfide

na2s

546

CNO^-

fulminate

cno-

547

NCO^-

cyanate

nco-

548

SCN^-

thiocyanide anion

scn-

549

BO₂

Boron dioxide

bo2

550

BO₂^-

Boron dioxide anion

bo2-

551

N₂O

Nitrous oxide

n2o

552

NNS

Nitrogen sulfide

nns

553

PPO

Phosphorus oxide phosphide

ppo

554

CO₂

Carbon dioxide

co2

555

OCS

Carbonyl sulfide

cos

556

SiO₂

silicon dioxide

sio2

557

CS₂

Carbon disulfide

cs2

558

CS₂⁺

Carbon disulfide cation

cs2+

559

TiO₂

Titanium dioxide

tio2

560

SiS₂

Silicon disulfide

sis2

561

GeO₂

Germanium dioxide

geo2

562

OCSe

Carbonyl selenide

ocse

563

SCSe

Carbon sulfide selenide

scse

564

GeS₂

Germanium disulfide

ges2

565

CSe₂

Carbon diselenide

cse2

566

SCTe

Carbon sulfide Telluride

scte

567

PO₂

Phosphorus dioxide

po2

568

PO₂^-

Phosphorus dioxide anion

po2-

569

O₃

Ozone

570

SSO

Disulfur monoxide

sso

571

S₃

Sulfur trimer

572

SeO₂

Selenium dioxide

seo2

573

TeO₂

Tellurium Dioxide

teo2

574

CS₂H⁺

Carbon disulfide, protonated

cs2h+

575

HCNO

fulminic acid

hcno

576

HNCO

Isocyanic acid

hnco

577

HOCN

cyanic acid

hocn

578

HNCS

Isothiocyanic acid

hncs

579

HSCN

thiocyanic acid

hscn

580

HCO₂^-

formate anion

hco2-

581

HNNO

nitrosoazane

hnno

582

HNNO⁺

Nitrous oxide, N-protonated

hnno+

583

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

584

HNO₂

Nitrous acid

hno2

585

O₃H⁺

protonated ozone

o3h+

586

SO₂H⁺

protonated sulfur dioxide

so2h+

587

C₂H₂O

Oxirene

oxirene

588

CH₂CO

Ketene

ch2co

589

HCCOH

ethynol

hccoh

590

CH₂CS

Thioketene

ch2cs

591

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

592

NH₂NO

Nitrosamide

nh2no

593

CH₂O₂

Dioxirane

diox

594

H₂COO

Dioxymethyl radical

h2coo

595

H₂COO⁺

dioxymethyl cation

h2coo+

596

HCOOH

Formic acid

ch2o2

597

H₂O₃

Hydrogen trioxide

h2o3

598

HSSSH

trisulfane

hsssh

599

NaOCH₃

Sodium methoxide

naoch3

600

CH₂BOH

hydroxy(methylene)borane

ch2boh

601

BH₃CO

Borane carbonyl

bh3co

602

CH₃BO

Borane, methyloxo-

ch3bo

603

CH₂COH⁺

ketene, protonated

ch2coh+

604

CH₃CO

Acetyl radical

ch3co

605

CH₃CO^-

Acetyl anion

ch3co-

606

CH₃CO⁺

acetyl cation

ch3co+

607

CH₂NOH

formaldoxime

ch2noh

608

CH₃NO

nitrosomethane

ch3no

609

CHONH₂

formamide

610

CNOH₃

1,2-oxaziridine

cnoh3

611

HOCHNH

hydroxymethylimine

hochnh

612

CHSNH₂

thioformamide

chsnh2

613

NHCHSH

Methanimidothioic acid

nhchsh

614

CH₃OO

methylperoxy radical

ch3oo

615

CH₃OO^-

methylperoxy anion

ch3oo-

616

C₂H₄O

Ethylene oxide

c2h4o

617

CH₂CHOH

ethenol

ch2choh

618

CH₃CHO

Acetaldehyde

ch3cho

619

C₂H₄S

Thiirane

thiirane

620

CH₂CHSH

Ethenethiol

ch2chsh

621

CH₃CHS

Thioacetaldehyde

ch3chs

622

H₂CONH₂⁺

protonated formamide

h2conh2+

623

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

624

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

625

CH₂(OH)₂

methanediol

ch2o2h2

626

CH₃OOH

Methyl peroxide

ch3ooh

627

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

628

HSCH₂SH

Methanedithiol

ch4s2

629

H₂OH₂CO

water formaldehyde dimer

h2oh2co

630

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

631

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

632

NH₂CH₂OH

aminomethanol

nh2ch2oh

633

CH₃CH₂OH

Ethanol

etoh

634

CH₃OCH₃

Dimethyl ether

meome

635

CH₃CH₂SH

ethanethiol

etsh

636

CH₃SCH₃

Dimethyl sulfide

mesme

637

CH₃SeCH₃

dimethylselenide

dmse

638

CH₃OHH₂O

methanol water dimer

ch3ohh2o

639

H₂OCH₃OH

water methanol dimer

h2och3oh

640

CNF

iso cyanogen fluoride

cnf

641

FCN

Cyanogen fluoride

fcn

642

ClCN

chlorocyanogen

clcn

643

BrCN

Cyanogen bromide

brcn

644

ICN

Cyanogen iodide

icn

645

FBO

Boron monofluoride monoxide

fbo

646

BeF₂

Beryllium fluoride

bef2

647

MgF₂

Magnesium fluoride

mgf2

648

BeCl₂

Beryllium chloride

becl2

649

MgCl₂

Magnesium dichloride

mgcl2

650

CaCl₂

Calcium Chloride

cacl2

651

BeBr₂

Beryllium bromide

bebr2

652

CaBr₂

Calcium dibromide

cabr2

653

CaF₂

Calcium difluoride

caf2

654

FCO⁺

Carbonyl fluoride cation

fco+

655

FNO

Nitrosyl fluoride

fno

656

ClNO

Nitrosyl chloride

clno

657

FNS

Thionitrosyl fluoride

fns

658

FSN

Thiazyl fluoride

fsn

659

OPCl

Phosphorus oxychloride

opcl

660

BrNO

Nitrosyl bromide

brno

661

INO

Nitrosyl iodide

ino

662

CF₂

Difluoromethylene

cf2

663

CFCl

chlorofluoromethylene

cfcl

664

CCl₂

dichloromethylene

ccl2

665

SiCl₂

Dichlorosilylene

sicl2

666

GeF₂

Germanium difluoride

gef2

667

GeCl₂

Germanium dichloride

gecl2

668

CBr₂

dibromomethylene

cbr2

669

FOO

Dioxygen monofluoride radical

foo

670

ClOO

chloroperoxy radical

cloo

671

ClS₂

Sulfur chloride

cls2

672

NF₂

Difluoroamino radical

nf2

673

PF₂⁺

Phosphorus difluoride cation

pf2+

674

FClO

chlorosyl fluoride

fclo

675

F₂O

Difluorine monoxide

f2o

676

ClOF

Chlorine hypofluorite

clof

677

SF₂

sulfur difluoride

sf2

678

Cl₂O

Dichlorine monoxide

cl2o

679

SCl₂

Sulfur dichloride

scl2

680

SeF₂

Selenium difluoride

sef2

681

BrOCl

Bromine hypochlorite

brocl

682

SeCl₂

Selenium Dichloride

secl2

683

SBr₂

Sulfur dibromide

sbr2

684

SeBr₂

Selenium dibromide

sebr2

685

BrOBr

Bromine oxide

brobr

686

F₃^-

trifluoride anion

f3-

687

Cl₃^-

trichloride anion

cl3-

688

Br₃^-

tribromide anion

br3-

689

I₃^-

triiodide

i3-

690

SFCl

Sulfur chloride fluoride

sfcl

691

HCCF

Fluoroacetylene

hccf

692

HCCCl

Chloroacetylene

hcccl

693

HCCBr

bromoacetylene

hccbr

694

HFCO

formyl fluoride

hfco

695

BHF₂

Difluoroborane

bhf2

696

BHCl₂

Borane, dichloro-

bhcl2

697

CHF₂⁺

difluoromethyl cation

chf2+

698

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

699

CHCl₂⁺

dichloromethyl cation

chcl2+

700

HOClO

Chlorous acid

hoclo

701

NHF₂

difluoramine

nhf2

702

NHCl₂

dichloroamine

nhcl2

703

CH₂F₂

Methane, difluoro-

ch2f2

704

CH₂FCl

fluorochloromethane

ch2fcl

705

SiH₂F₂

difluorosilane

sih2f2

706

CH₂Cl₂

Methylene chloride

ch2cl2

707

CH₂BrF

Methane, bromofluoro-

ch2fbr

708

CH₂BrCl

Methane, bromochloro-

ch2clbr

709

CH₂FI

fluoroiodomethane

ch2fi

710

CH₂Br₂

dibromomethane

ch2br2

711

CH₂ClI

chloroiodomethane

ch2cli

712

CH₂BrI

bromoiodomethane

ch2bri

713

CH₂I₂

Diiodomethane

ch2i2

714

SiH₂Cl₂

dichlorosilane

sih2cl2

715

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

716

CH₂CHF⁺

fluoroethene cation

ch2chf+

717

C₂H₃Cl

Ethene, chloro-

ch2chcl

718

C₂H₃Br

vinyl bromide

c2h3br

719

C₂H₃I

Vinyl iodide

c2h3i

720

CH₂FOH

fluoromethanol

ch2foh

721

C₂H₅F

fluoroethane

c2h5f

722

CH₃CH₂Cl

Ethyl chloride

c2h5cl

723

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

724

C₂H₅Br

Ethyl bromide

etbr

725

C₂H₅I

Ethyl iodide

c2h5i

726

KrF₂

Krypton difluoride

krf2

727

XeF₂

Xenon difluoride

xef2

728

B₄H₁₀

Tetraborane(10)

b4h10

729

C₄⁺

Carbon tetramer cation

c4+

730

C₄H₂

Diacetylene

c4h2

731

C₂H₃CCH

1-Buten-3-yne

c2h3cch

732

C₄H₄

cyclobutadiene

cbd

733

C₄H₄

Tetrahedrane

c4h4

734

H₂CCCCH₂

Butatriene

h2cccch2

735

C₄H₆

1-Methylcyclopropene

c3100047

736

C₄H₆

Cyclobutene

c822355

737

C₄H₆

Methylenecyclopropane

c6142730

738

CH₂CCHCH₃

1,2-Butadiene

butad12

739

CH₂CHCHCH₂

1,3-Butadiene

c106990

740

CH₃CCCH₃

2-Butyne

c503173

741

CHCCH₂CH₃

1-Butyne

c107006

742

C₄H₈

methylcyclopropane

mcp

743

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

744

CH₂CHCH₂CH₃

1-Butene

bute1

745

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

746

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

747

B(CH₃)₃

trimethylborane

bme3

748

Al(CH₃)₃

trimethyl aluminum

tma

749

C(CH₃)₃

Tert-butyl radical

tbutyl

750

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

751

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

752

CH₃CH(CH₃)CH₃

Isobutane

isobutane

753

CH₃CH₂CH₂CH₃

Butane

butane

754

SiH(CH₃)₃

trimethylsilane

trimsi

755

Li₃N

trilithium nitride

li3n

756

C₂N₂

Cyanogen

c2n2

757

P₄

Phosphorus tetramer

758

As₄

Arsenic tetramer

as4

759

HCCCN

Cyanoacetylene

hcccn

760

H₂CNCN

cyanamide, methylene

ch2ncn

761

HNCCNH

Ethenediimine

hnccnh

762

C₃H₃N

acrylonitrile

ch2chcn

763

CH₃N₃

methyl azide

ch3n3

764

NH₂CCNH₂

Diaminoacetylene

daa

765

NH₂CH₂CN

Aminoacetonitrile

aan

766

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

767

C₂H₅CN

ethyl cyanide

c2h5cn

768

CH₅N₃

Guanidine

guanidine

769

C₄H₆

Bicyclo[1.1.0]butane

c157335

770

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

771

H₂NCHCHNH₂

diaminoethylene

dae

772

CH₆N₃⁺

guanidinium

ch6n3+

773

C₃H₇N

Cyclopropylamine

cpram

774

CH₇N₃

triaminomethane

tam

775

C₃H₇N

Azetidine

azet

776

C₄H₈

cyclobutane

cbutane

777

C₂H₈N₂

Ethylenediamine

ethdiam

778

CH₃NHNHCH₃

dimethyl hydrazine

dmh

779

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

780

N(CH₃)₃

Trimethylamine

trimeam

781

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

782

P(CH₃)₃

trimethylphosphine

tmp

783

N(SiH₃)₃

trisilylamine

tsa

784

As(CH₃)₃

trimethyl arsine

tmas

785

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

786

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

787

Li₂O₂

dilithium dioxide

li2o2

788

Na₂O₂

disodium dioxide

na2o2

789

K₂O₂

dipotassium dioxide

k2o2

790

C₃O

Tricarbon monoxide

c3o

791

B₂O₂

Diboron dioxide

b2o2

792

ONNO

NO dimer

onno

793

S₂N₂

Disulfur dinitride

s2n2

794

CO₃

Carbon trioxide

co3

795

CO₃^--

carbonate

co3--

796

CS₃^--

Carbonotrithioate

cs3--

797

NO₃

Nitrogen trioxide

no3

798

NO₃^-

nitrate anion

no3-

799

SO₃

Sulfur trioxide

so3

800

SO₃^--

Sulfate dianion

so3--

801

SeO₃

selenium trioxide

seo3

802

S₄

Sulfur tetramer

803

TeO₃

Tellurium trioxide

teo3

804

HNO₃

Nitric acid

hno3

805

NH₂NO₂

nitramide

nh2no2

806

C₂H₂CO

cyclopropenone

c2h2co

807

C₃H₂O

Propadienal

c3h2o

808

HCCCHO

2-propynal

hcccho

809

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

810

H₂CO₃

Carbonic acid

h2co3

811

H₂CS₃

thiocarbonic acid

h2cs3

812

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

813

H₂SO₃

Sulfurous acid

h2so3

814

C₂H₃NO

Nitrosoethylene

c2h3no

815

CH₃NCO

methylisocyante

ch3nco

816

HOCH₂CN

cyanomethanol

hoch2cn

817

CH₃COO^-

acetate anion

ch3coo-

818

CH₃NO₂

Methane, nitro-

ch3no2

819

CH₃ONO

Methyl nitrite

ch3ono

820

NH₂COOH

Carbamic acid

nh2cooh

821

H₃BO₃

Boric acid

h3bo3

822

H₃AlO₃

Aluminum hydroxide

h3alo3

823

H₃CO₃⁺

carbonic acid, protonated

h3co3+

824

C₃H₄O

2-Propyn-1-ol

c107197

825

C₃H₄O

allenol

c9000071

826

C₃H₄O

Cyclopropanone

cpone

827

C₃H₄O

Methylketene

c6004440

828

CH₂CHCHO

Acrolein

c3h4o

829

NH₂CONH₂

Urea

urea

830

NH₂CONH₂⁺

Urea cation

urea+

831

NH₂CSNH₂

Thiourea

thiourea

832

C₂H₄O₂

1,3-dioxetane

c2h4o2

833

CH₃COOH

Acetic acid

ch3cooh

834

CH₃OCHO

methyl formate

ch3ocho

835

CHOCH₂OH

hydroxy acetaldehyde

haa

836

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

837

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

838

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

839

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

840

HCOOHH₂O

Formic acid water dimer

hcoohh2o

841

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

842

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

843

CH₃C(OH)=NH

Ethaninidic acid

eia

844

CH₃CHNOH

Acetaldoxime

acetaldoxime

845

CH₃CONH₂

Acetamide

acetamide

846

HCONHCH₃

N-methylformamide

nmfa

847

CH₃CSNH₂

Ethanethioamide

ch3csnh2

848

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

849

H₂NCOHNH₂⁺

urea, protonated

ureah+

850

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

851

C₃H₅OH

Cyclopropanol

cproh

852

C₃H₆O

2-Propen-1-ol

c107186

853

C₃H₆O

Acetone enol

enol

854

C₃H₆O

Oxetane

oxetane

855

C₃H₆O

Propylene oxide

prox

856

CH₃CH₂CHO

Propanal

propanal

857

CH₃COCH₃

Acetone

acetone

858

C₃H₆S

Thietane

thietane

859

C₃H₆S

Thiirane, methyl-

methiirane

860

CH₃CSCH₃

Thioacetone

ch3csch3

861

C₂H₆O₂

1,2-Ethanediol

ethdiol

862

CH₃OOCH₃

dimethylperoxide

dmp

863

CH₃SOCH₃

Dimethyl sulfoxide

dmso

864

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

865

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

866

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

867

HOCH₂CH₂NH₂

monoethanolamine

mea

868

C₃H₇OH

1-Propanol

proh

869

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

870

CH₃OC₂H₅

Ethane, methoxy-

etome

871

C₃H₇SH

1-Propanethiol

prsh

872

CH₃CHSHCH₃

2-Propanethiol

isoprsh

873

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

874

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

875

Li₂F₂

Lithium fluoride dimer

li2f2

876

Na₂F₂

Sodium Fluoride Dimer

na2f2

877

Na₂Cl₂

Disodium dichloride

na2cl2

878

C₂F₂

difluoroacetylene

c2f2

879

C₂Cl₂

dichloroacetylene

c2cl2

880

FNO₂

Nitryl fluoride

fno2

881

FONO

Nitrosyl hypofluorite

fono

882

ClNO₂

Nitryl chloride

clno2

883

N₂F₂

(Z)-Difluorodiazene

n2f2_z

884

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

885

CF₂O

Carbonic difluoride

f2co

886

CCl₂O

Phosgene

cl2co

887

Cl₂CS

Thiophosgene

cl2cs

888

BF₃

Borane, trifluoro-

bf3

889

AlF₃

Aluminum trifluoride

alf3

890

BClF₂

Chlorodifluoroborane

bclf2

891

AlF₂Cl

Aluminum chloride difluoride

alclf2

892

ScF₃

Scandium trifluoride

ScF3

893

AlFCl₂

Aluminum dichloride fluoride

alcl2f

894

BCl₃

Borane, trichloro-

bcl3

895

GaF₃

Gallium trifluoride

gaf3

896

AlCl₃

Aluminum trichloride

alcl3

897

GaCl₃

Gallium trichloride

gacl3

898

BBr₃

Boron tribromide

bbr3

899

AlBr₃

Aluminum Bromide

albr3

900

ClO₃

Chlorine trioxide

clo3

901

ClO₃^-

chlorate anion

clo3-

902

BrO₃^-

Bromate anion

bro3-

903

CF₃

Trifluoromethyl radical

cf3

904

SiCl₃

trichlorosilyl radical

sicl3

905

SiCl₃⁺

trichlorosilyl cation

sicl3+

906

FOOF

Perfluoroperoxide

foof

907

ClO₂F

Chloryl fluoride

clo2f

908

F₂SO

Thionyl Fluoride

f2so

909

ClOOCl

Dichlorine dioxide

cloocl

910

FSSF

Difluorodisulfane

fssf

911

S₂F₂

Thio-thionyl fluoride

s2f2

912

SOCl₂

thionyl chloride

socl2

913

SSCl₂

Thiothionyl chloride

sscl2

914

SeOCl₂

selenium oxychloride

seocl2

915

PF₃

Phosphorus trifluoride

pf3

916

NCl₃

nitrogen trichloride

ncl3

917

AsF₃

Arsenic trifluoride

asf3

918

PCl₃

Phosphorus trichloride

pcl3

919

SbF₃

Antimony Trifluoride

sbf3

920

AsCl₃

Arsenous trichloride

ascl3

921

SbCl₃

Antimony Trichloride

sbcl3

922

PBr₃

Phosphorus tribromide

pbr3

923

AsBr₃

Arsenic tribromide

asbr3

924

NI₃

Nitrogen triiodide

ni3

925

PI₃

Phosphorus triiodide

pi3

926

ClSSCl

Disulfur dichloride

s2cl2

927

ClF₃

Chlorine trifluoride

clf3

928

BrF₃

Bromine trifluoride

brf3

929

IF₃

iodone trifluoride

if3

930

HClO₃

Chloric Acid

hclo3

931

CHF₃

Methane, trifluoro-

chf3

932

CHF₂Cl

difluorochloromethane

chf2cl

933

SiHF₃

trifluorosilane

sihf3

934

CHFCl₂

fluorodichloromethane

chfcl2

935

CDCl₃

trichloromethane-d

cdcl3

936

CHCl₃

Chloroform

chcl3

937

CHBrF₂

Methane, bromodifluoro-

chbrf2

938

SiHCl₃

Trichlorosilane

sihcl3

939

CHFClBr

fluorochlorobromomethane

chfclbr

940

CHF₂I

difluoroiodomethane

chf2i

941

CHBr₂F

dibromofluoromethane

chbr2f

942

CHFClI

fluorochloroiodomethane

chfcli

943

CHCl₂I

dichloroiodomethane

chcl2i

944

CHBr₃

bromoform

chbr3

945

CHI₃

Iodoform

chi3

946

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

947

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

948

C₂H₂F₂

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

c2h2f2e

949

C₂H₂F₂

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

c2h2f2z

950

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

951

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

952

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

953

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

954

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

955

CHClCHCl

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

chclchcle

956

CHClCHCl

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

chclchclz

957

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

958

CHBrCHBr

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

chbrchbre

959

CHBrCHBr

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

chbrchbrz

960

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

961

CH₃COF

Acetyl fluoride

ch3cof

962

CH₃COCl

Acetyl Chloride

ch3cocl

963

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

964

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

965

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

966

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

967

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

968

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

969

CH₂CFCH₃

2-fluoropropene

2fpro

970

CH₂CHCH₂F

Allyl Fluoride

allylf

971

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

972

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

973

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

974

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

975

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

976

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

977

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

978

CH₂FCH₂CH₃

1-Fluoropropane

prf1

979

CH₃CHFCH₃

2-Fluoropropane

prf2

980

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

981

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

982

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

983

B₅H₉

pentaborane9

b5h9

984

C₅H₄

pentatetraene

ptrene

985

C₅H₅^-

cylopentadienyl anion

c5h5-

986

C₅H₆

1,3-Cyclopentadiene

c542927

987

C₅H₆

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

c78808

988

C₅H₆

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

c2004695

989

C₅H₆

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

c1574409

990

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

991

C₅H₆

Cyclopropylacetylene

c6746947

992

C₅H₆

Propellane

propellane

993

C₅H₇

1,3-pentadienyl radical

pdyl

994

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

995

C₅H₈

1,2-Pentadiene

c591957

996

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

997

C₅H₈

1,3-Pentadiene, (E)-

c2004708

998

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

999

C₅H₈

1,4-Pentadiene

c591935

1000

C₅H₈

1-pentyne

a1pentyne

1001

C₅H₈

2,3-Pentadiene

c591968

1002

C₅H₈

Bicyclo[1.1.1]pentane

bcp

1003

C₅H₈

Cyclobutane, methylene-

c1120565

1004

C₅H₈

Cyclopentene

c142290

1005

C₅H₈

Ethenylcyclopropane

c693867

1006

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

1007

C₅H₁₀

1-Butene, 2-methyl-

c563462

1008

C₅H₁₀

2-Butene, 2-methyl-

c513359

1009

C₅H₁₀

2-Pentene, (E)-

c646048

1010

C₅H₁₀

2-Pentene, (Z)-

c627203

1011

C₅H₁₀

Cyclopentane

c287923

1012

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

1013

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

1014

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

1015

C₅H₁₂

Butane, 2-methyl-

buta2

1016

C₅H₁₂

Pentane

pentane

1017

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1018

Si(CH₃)₄

tetramethylsilane

tms

1019

N₂O₃

Dinitrogen trioxide

n2o3

1020

C₃H₂N₂

Malononitrile

c3h2n2

1021

CH₂N₄

1H-Tetrazole

1htz

1022

C₃H₃N₂^-

imidizolyl anion

im-

1023

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1024

C₄H₄N^-

pyrrolide anion

c4h4n-

1025

C₃H₄N₂

1H-Pyrazole

1hpyraz

1026

C₃H₄N₂

2H-Imidazole

imid2h

1027

C₃H₄N₂

4H-Imidazole

imid4h

1028

C₄H₅N

(E)-2-Butenenitrile

c627269

1029

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1030

C₄H₅N

2H-pyrrole

pyrrole2

1031

C₄H₅N

3H-pyrrole

pyrrole3

1032

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1033

C₄H₅N

Pyrrole

pyrrole

1034

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1035

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1036

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1037

C₄H₆N⁺

pyrrole, protonated

ppyr

1038

C₃H₆N₂

3-Aminopropionitrile

c151188

1039

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1040

CH₃CH₂CH₂CN

Butanenitrile

c109740

1041

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1042

C₅H₈

Spiropentane

c157404

1043

C₄H₉N

Cyclobutylamine

cbam

1044

C₄H₉N

Pyrrolidine

pyrrolidine

1045

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1046

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1047

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1048

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1049

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1050

NH(C₂H₅)₂

diethylamine

dea

1051

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1052

C₃O₂

Carbon suboxide

c3o2

1053

C₃O₂⁺

Carbon suboxide cation

c3o2+

1054

B₂O₃

diboron trioxide

b2o3

1055

MgCO₃

Magnesium Carbonate

mgco3

1056

BeCO₃

Beryllium Carbonate

beco3

1057

CaCO₃

Calcium Carbonate

caco3

1058

ONONO

Nitrosyl nitrite

onono

1059

PO₄^---

phosphate

po4---

1060

SO₄^--

sulfate

so4--

1061

HOONO₂

peroxy nitric acid

hoono2

1062

HSO₄^-

bisulfate anion

hso4-

1063

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1064

C₃H₂O₂

Propiolic acid

c3h2o2

1065

CHOCOOH

oxo acetic acid

oaa

1066

CHOOCHO

diformyl ether

choocho

1067

H₂SO₄

Sulfuric acid

h2so4

1068

H₂SeO₄

Selenic acid

h2seo4

1069

C₃H₃NO

Isoxazole

isox

1070

C₃H₃NO

Oxazole

oxazole

1071

C₃H₃NS

Thiazole

thiazole

1072

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1073

CH₃NO₃

Methyl nitrate

ch3no3

1074

H₃PO₄

Phosphoric Acid

h3po4

1075

C₄H₄O

Furan

furan

1076

C₄H₄O⁺

Furan cation

furan+

1077

CH₃COCCH

3-butyn-2-one

c1423605

1078

C₄H₄S

Thiophene

furans

1079

C₄H₄Se

selenophene

c4h4se

1080

C₃H₄O₂

β–Propiolactone

beta

1081

C₃H₄O₂

2-Propenoic acid

propenoic2

1082

C₃H₄O₂

Methyl glyoxal

megly

1083

C₃H₄O₂

propanedial

1084

C₃H₄O₂

propenalol

1085

HOCHCCHOH

allenediol

aldiol

1086

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1087

C₂H₄O₃

trioxolane124

triox

1088

HOCH₂COOH

Hydroxyacetic acid

hac

1089

CH₂CHCONH₂

Acrylamide

c79061

1090

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1091

CH₅N₃S

Hydrazinecarbothioamide

c79196

1092

H₂NCH₂COOH

Glycine

glycine

1093

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1094

C₄H₆O

cis-2-butenal

butenal2c

1095

C₄H₆O

Cyclobutanone

cbutone

1096

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1097

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1098

CH₂CHOCHCH₂

Vinyl ether

vinylether

1099

CHOCHCHCH₃

2-Butenal

butenal2

1100

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1101

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1102

CH₂CHSCHCH₂

Divinyl sulfide

divis

1103

C₂H₆N₂O

Urea, methyl-

c598505

1104

C₃H₆O₂

1,3-Dioxolane

dioxolane

1105

CH₃CH₂COOH

Propanoic Acid

propanoic

1106

CH₃COOCH₃

methyl acetate

aame

1107

HCOOC₂H₅

Ethyl formate

faee

1108

C₂H₆O₂S

Dimethyl sulfone

c67710

1109

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1110

C₃H₇NO

dimethylformamide

dmf

1111

C₃H₇NO

Propanamide

propanam

1112

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1113

C₄H₈O

Cyclobutanol

c2919235

1114

C₄H₈O

Furan, tetrahydro-

thf

1115

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1116

CH₃COCH₂CH₃

2-Butanone

buta2one

1117

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1118

CHOCH₂CH₂CH₃

Butanal

butanal

1119

C₄H₈S

Thiophene, tetrahydro-

tht

1120

C₃H₈O₂

1,3-Propanediol

c504632

1121

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1122

C₃H₈O₂

Methane, dimethoxy-

c109875

1123

C₃H₈O₂

Propylene glycol

c57556

1124

C₃H₈S₂

1,3-Propanedithiol

c109808

1125

C₄H₁₀O

1-Butanol

butanol1

1126

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1127

C₄H₁₀O

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

butanol2

1128

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1129

C₄H₁₀O

Ethoxy ethane

etoet

1130

C₄H₁₀O

Methyl propyl ether

meopr

1131

C₄H₁₀O

Propane, 2-methoxy-

c598538

1132

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1133

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1134

C₂H₅SC₂H₅

Diethyl sulfide

etset

1135

C₄H₉SH

1-Butanethiol

bush

1136

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1137

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1138

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1139

FNO₃

Fluorine nitrate

fno3

1140

ClONO₂

Chlorine nitrate

clono2

1141

BrONO₂

Bromine nitrate

brono2

1142

TiCl₄

Titanium tetrachloride

ticl4

1143

ClO₄^-

perchlorate anion

clo4-

1144

BF₄^-

tetrafluoroboron anion

bf4-

1145

ClFO₃

Perchloryl fluoride

clfo3

1146

SO₂F₂

Sulfuryl fluoride

so2f2

1147

SO₂Cl₂

Sulfuryl chloride

so2cl2

1148

F₃NO

Nitrogen trifluoride oxide

f3no

1149

F₃PO

Phosphoryl fluoride

pf3o

1150

Cl₃PO

Phosphoryl chloride

pcl3o

1151

CF₄

Carbon tetrafluoride

cf4

1152

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1153

SiF₄

Silicon tetrafluoride

sif4

1154

CF₂Cl₂

difluorodichloromethane

cf2cl2

1155

TiF₄

Titanium tetrafluoride

tif4

1156

CFCl₃

Trichloromonofluoromethane

cfcl3

1157

CF₃Br

Bromotrifluoromethane

cf3br

1158

GeF₄

Germanium tetrafluoride

gef4

1159

CCl₄

Carbon tetrachloride

ccl4

1160

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1161

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1162

SiCl₄

Silane, tetrachloro-

sicl4

1163

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1164

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1165

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1166

GeCl₄

Germanium Tetrachloride

gecl4

1167

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1168

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1169

CCl₃I

trichloroiodomethane

ccl3i

1170

CFBr₃

fluorotribromomethane

cfbr3

1171

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1172

CBr₃Cl

tribromochloromethane

cbr3cl

1173

CF₂I₂

difluorodiiodomethane

cf2i2

1174

CBr₄

Carbon tetrabromide

cbr4

1175

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1176

SiBr₄

Silicon tetrabromide

sibr4

1177

CBr₃I

tribromoiododmethane

cbr3i

1178

GeBr₄

Germanium tetrabromide

gebr4

1179

CI₄

tetraiodomethane

ci4

1180

SiI₄

silicon tetraiodide

sii4

1181

ClOF₃

Chlorine trifluoride oxide

clof3

1182

SF₄

Sulfur tetrafluoride

sf4

1183

SeF₄

Selenium tetrafluoride

sef4

1184

SCl₄

Sulfur tetrachloride

scl4

1185

C₂HF₃

Trifluoroethylene

c2hf3

1186

CHClCCl₂

Trichloroethylene

chclccl2

1187

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1188

HClO₄

perchloric acid

hclo4

1189

HSO₃F

Fluorosulfonic acid

hso3f

1190

CF₃OH

trifluoromethanol

cf3oh

1191

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

1192

CHClCCHCl

1,3-dichloroallene

chclcchcl

1193

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

1194

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1195

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1196

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1197

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1198

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1199

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1200

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1201

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1202

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1203

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1204

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1205

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1206

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1207

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1208

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1209

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1210

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1211

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1212

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1213

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1214

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1215

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1216

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1217

CH₃CClCHCH₃

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

bute2cl2e

1218

CH₃CClCHCH₃

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

bute2cl2z

1219

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1220

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1221

C₄H₉F

1-fluorobutane

butaf1

1222

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1223

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1224

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1225

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1226

XeF₄

Xenon tetrafluoride

xef4

1227

C₂H₂N₂O

Furazan

furazan

1228

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1229

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1230

C₆H₂

hexatriyne

c6h2

1231

C₆H₄

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

c6h4e

1232

C₆H₄

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

c6h4z

1233

C₆H₄

Benzyne

benzyne

1234

C₆H₅

phenyl

1235

C₆H₅^-

phenyl anion

phenyl-

1236

C₆H₆

Prismane

prismane

1237

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1238

C₆H₆

2,4-Hexadiyne

hexadiyne

1239

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1240

C₆H₆

Benzene

benzene

1241

C₆H₆

Benzvalene

1242

C₆H₆

Dewar Benzene

dewar

1243

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1244

C₆H₆

Trimethylenecycopropane

tmcp

1245

C₆H₆⁺

Benzene cation

c6h6+

1246

C₆H₇⁺

benzene, protonated

c6h7+

1247

C₆H₈

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

c821078

1248

C₆H₈

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

hexatri135

1249

C₆H₈

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

hetr234c

1250

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1251

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1252

C₆H₈

3-Methylenecyclopentene

c930267

1253

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1254

C₆H₈

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

c30830207

1255

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1256

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1257

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1258

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1259

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1260

C₆H₁₀

1,5-Hexadiene

c592427

1261

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1262

C₆H₁₀

1-Hexyne

hexyne1

1263

C₆H₁₀

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

hexdi24ee

1264

C₆H₁₀

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

hexdi24ez

1265

C₆H₁₀

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

hexdi24zz

1266

C₆H₁₀

2-Hexyne

c764352

1267

C₆H₁₀

3-Hexyne

hexyne3

1268

C₆H₁₀

cyclohexene

1269

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1270

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1271

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1272

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1273

C₆H₁₂

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

dmcb12t

1274

C₆H₁₂

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

dmcb13t

1275

C₆H₁₂

(E)-2-Hexene

e2hexene

1276

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1277

C₆H₁₂

(E)-hex-3-ene

e3hexene

1278

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1279

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1280

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1281

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1282

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1283

C₆H₁₂

3-methylenepentane

c760214

1284

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1285

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1286

C₆H₁₂

Cyclohexane

cyclohexane

1287

C₆H₁₂

Cyclopentane, methyl-

c96377

1288

C₆H₁₂

Ethylcyclobutane

c4806615

1289

C₆H₁₂

hex-1-ene

hexene1

1290

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1291

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1292

C₆H₁₄

Hexane

hexane

1293

C₆H₁₄

Pentane, 2-methyl-

penta2

1294

C₆H₁₄

Pentane, 3-methyl-

penta3

1295

C₄N₂

2-Butynedinitrile

c4n2

1296

N₃P₃

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

n3p3

1297

C₄H₂N₂

Fumaronitrile

c4h2n2

1298

C₂H₂N₄

sym-tetrazine

ttz

1299

C₃H₃N₃

1,3,5-Triazine

triazine135

1300

CH₃N₅

5-Aminotetrazole

c4418615

1301

C₄H₄N₂

1,3-Diazine

diazine13

1302

C₄H₄N₂

Pyrazine

pyrazine

1303

C₄H₄N₂

Pyridazine

pyridazine

1304

C₄H₄N₂

Succinonitrile

c110612

1305

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1306

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1307

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1308

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1309

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1310

C₅H₅N

Pyridine

pyridine

1311

B₃N₃H₆

borazine

1312

C₆H₆

Fulvene

fulvene

1313

C₅H₆N⁺

Pyridinium

c5h6n

1314

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1315

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1316

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1317

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1318

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1319

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1320

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1321

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1322

C₅H₉N

Pentanenitrile

c110598

1323

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1324

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1325

C₅H₁₁N

Cyclopentanamine

cypentam

1326

C₅H₁₁N

Piperidine

piper

1327

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1328

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1329

Li₂CO₃

Lithium Carbonate

li2co3

1330

Na₂CO₃

Sodium Carbonate

na2co3

1331

C₂O₄^--

oxalate anion

c2o4

1332

MgSO₄

Magnesium Sulfate

mgso4

1333

N₂O₄

Dinitrogen tetroxide

n2o4

1334

C₃H₂O₃

vinylene carbonate

vica

1335

C₂H₂O₄

Oxalic Acid

oxalic

1336

C₂H₃NO₃

Oxamic acid

oxamic

1337

C₄H₄O₂

2(5H)-Furanone

furanone

1338

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1339

C₂H₄N₂O₂

Oxalamide

oxalamide

1340

C₂H₄N₂S₂

Ethanedithioamide

c79403

1341

C₂H₄CO₃

Ethylene carbonate

etco3

1342

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1343

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1344

C₂H₄O₄

Formic acid dimer

fadimer

1345

C₄H₅NO

3-Methylisoxazole

isox3m

1346

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1347

C₄H₅NS

4-Methylthiazole

c693958

1348

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1349

C₅H₆O

2H-Pyran

pyran2

1350

C₅H₆O

2-methylfuran

furan2m

1351

C₅H₆O

3-Methylfuran

furan3m

1352

C₅H₆O

Pentadienal

pdal

1353

C₅H₆S

Thiophene, 2-methyl-

c554143

1354

C₅H₆S

Thiophene, 3-methyl-

c616444

1355

C₄H₆O₂

γ–Butyrolactone

c96480

1356

C₄H₆O₂

2,3-Butanedione

c431038

1357

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1358

C₄H₆O₂

Crotonic Acid

crot

1359

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1360

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1361

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1362

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1363

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1364

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1365

C₄H₆OS

Vinyl sulfoxide

c1115157

1366

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1367

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1368

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1369

C₃H₆O₃

1,3,5-Trioxane

trioxane

1370

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1371

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1372

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1373

C₄H₇NO

2-Pyrrolidinone

c616455

1374

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1375

C₄H₇NO

Methacrylamide

c79390

1376

C₄H₇NO

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

c1120645

1377

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1378

C₃H₇ONO

Propyl nitrite

prono

1379

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1380

CH₃CH(NH₂)COOH

Alanine

alanine

1381

CH₃NHCH₂COOH

Sarcosine

sarcosine

1382

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1383

NH₂COOC₂H₅

Urethane

urethane

1384

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1385

C₅H₈O

Cyclopentanone

c120923

1386

C₅H₈O

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

c1487156

1387

C₅H₈O

Methyl cyclopropyl ketone

c765435

1388

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1389

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1390

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1391

C₄H₈O₂

1,3-Dioxane

dioxan13

1392

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1393

C₄H₈O₂

1,4-Dioxane

dioxan14

1394

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1395

C₄H₈O₂

Ethyl acetate

c141786

1396

C₄H₈OS

s-Ethyl thioacetate

c625605

1397

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1398

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1399

C₄H₉NO

Butanamide

c541355

1400

C₄H₉NO

Propanamide, 2-methyl-

c563837

1401

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1402

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1403

C₅H₁₀O

2-methylbutyraldehyde

2meba

1404

C₅H₁₀O

2-Pentanone

mpk

1405

C₅H₁₀O

3-Pentanone

dek

1406

C₅H₁₀O

Cyclopentanol

c96413

1407

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1408

C₅H₁₀O

Pentanal

pal

1409

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1410

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1411

C₅H₁₀S

Cyclopentanethiol

c1679078

1412

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1413

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1414

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1415

C₄H₁₀O₂

1,3-Butanediol

budiol13

1416

C₄H₁₀O₂

1,4-Butanediol

budiol14

1417

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1418

C₄H₁₀OS

Diethyl sulfoxide

c70291

1419

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1420

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1421

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1422

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1423

C₅H₁₂O

1-Pentanol

pentanol1

1424

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1425

C₅H₁₂O

2-Pentanol

peol2

1426

C₅H₁₂O

3-Pentanol

pentan3ol

1427

C₅H₁₂O

Butane, 1-methoxy-

meobu

1428

C₅H₁₂O

Propane, 1-ethoxy-

proet

1429

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1430

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1431

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1432

C₅H₁₂S

1-Pentanethiol

c110667

1433

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1434

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1435

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1436

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1437

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1438

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1439

C₅H₁₂S

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

c6163640

1440

C₄F₂

difluorobutadiyne

c4f2

1441

ClCOClCO

Oxalyl chloride

oxcl

1442

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1443

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1444

B₂F₄

Diboron tetrafluoride

b2f4

1445

B₂Cl₄

Diboron tetrachloride

b2cl4

1446

C₂F₄

Tetrafluoroethylene

c2f4

1447

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1448

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1449

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1450

CFClCClF

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

cfclcclf

1451

CFClCFCl

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

cfclcfcl

1452

C₂FCl₃

fluorotrichloroethene

c2fcl3

1453

C₂Cl₄

Tetrachloroethylene

c2cl4

1454

C₂Br₄

tetrabromoethene

c2br4

1455

CF₃OF

Trifluoromethylhypofluorite

cf3of

1456

SiF₅^-

silicon pentafluoride anion

sif5-

1457

SOF₄

Sulfur tetrafluoride oxide

sof4

1458

PF₅

Phosphorus pentafluoride

pf5

1459

AsF₅

Arsenic pentafluoride

asf5

1460

PCl₅

Phosphorus pentachloride

pcl5

1461

SF₅⁺

pentafluoro sulfur cation

sf5+

1462

SbCl₅

Antimony pentachloride

sbcl5

1463

BrF₅

bromine pentafluoride

brf5

1464

ClF₅

chlorinepentafluoride

clf5

1465

IF₅

pentafluoroiodine

if5

1466

CF₃CHO

trifluoroacetaldehyde

cf3cho

1467

CHFClCHClF

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

chfclchclf

1468

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1469

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1470

CHFClCHFCl

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

chfclchfcl

1471

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1472

CHCl₂CHCl₂

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

chcl2chcl2

1473

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1474

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1475

CF₃COOH

trifluoroacetic acid

cf3cooh

1476

C₄H₃ClO

Furan, 2-chloro

fur2cl

1477

C₄H₃ClO

Furan,3-chloro

fur3cl

1478

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1479

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1480

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1481

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1482

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1483

C₄H₈Cl₂

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

c2211678

1484

C₄H₈Cl₂

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

c4028562

1485

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1486

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1487

C₄H₈O₂

Butanoic acid

bua

1488

C₆H₅CH₂

benzyl radical

benzyl

1489

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1490

C₆H₅CH₃

toluene

1491

C₇H₈

cycloheptatriene

cht

1492

C₇H₈

Norbornadiene

norbor

1493

C₇H₈

Quadricyclane

qucy

1494

C₇H₁₂

Norbornane

nor

1495

C₇H₁₄

cycloheptane

c7h14

1496

C₇H₁₆

2-methylhexane

2mhex

1497

C₇H₁₆

3-methylhexane

hex3m

1498

C₇H₁₆

heptane

1499

CH(CN)₃

tricyanomethane

mecn3

1500

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1501

C₆H₇N

2-Methylpyridine

1502

C₆H₅NH₂

aniline

1503

C₆H₁₃N

2-Methylpiperidine

pip2m

1504

C₆H₁₃N

cyclohexanamine

cham

1505

C₆H₁₅N

triethylamine

tea

1506

N₂O₅

Dinitrogen pentoxide

n2o5

1507

C₄H₂O₃

Maleic Anhydride

malan

1508

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1509

C₅H₄O₂

furfural

1510

C₅H₅NO

2(1H)-Pyridinone

c72762006

1511

C₅H₅NO

2(3H)-Pyridinone

c9000048

1512

C₅H₅NO

2(5H)-Pyridinone

c9000037

1513

C₅H₅NO

2-Pyridinol

c109104

1514

C₅H₅NO

3(2H)-Pyridinone

c9000004

1515

C₅H₅NO

3(4H)-Pyridinone

c9000026

1516

C₅H₅NO

3(6H)-Pyridinone

c9000015

1517

C₅H₅NO

3-Pyridinol

c109002

1518

C₅H₅NO

4(1H)-Pryidinone

c9000060

1519

C₅H₅NO

4(3H)-Pryidinone

c9000059

1520

C₅H₅NO

4-Pyridinol

c626642

1521

C₆H₅OH

phenol

1522

C₆H₆O

2,4-Cyclohexadienone

c24599573

1523

C₆H₆O

2,5-Cyclohexadienone

c5664335

1524

C₆H₅SH

Benzenethiol

phsh

1525

HO₂CCHNH₂CH₂OH

Serine

serine

1526

C₅H₈O₂

Acetylacetone

acac

1527

C₄H₈O₂S

Sulfolane

sulfolane

1528

C₇H₁₀

Norbornene

norbornene

1529

CH(C₂H₃)₃

trivinyl methane

tvm

1530

C₆H₁₀O

cyclohexanone

chexo

1531

C₆H₁₂O

hexanal

c6h12o

1532

C₆H₁₂O

Oxepane

oxepane

1533

C₃H₇OC₃H₇

di-n-propyl ether

propr

1534

F₂CCCF₂

tetrafluoroallene

pfa

1535

CF₃COO^-

trifluoro acetate anion

cf3coo-

1536

CF₃COF

trifluoroacetyl fluoride

cf3cof

1537

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1538

PF₆^-

Hexafluorophosphate ion

pf6-

1539

SF₆

Sulfur Hexafluoride

sf6

1540

SeF₆

Selenium hexafluoride

sef6

1541

SF₅Cl

sulfur chloropentafluoride

sf5cl

1542

CF₃CHF₂

pentafluoroethane

cf3chf2

1543

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1544

CF₃CHCl₂

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

cf3chcl2

1545

CHCl₂CClF₂

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

chcl2cclf2

1546

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1547

C₆H₅F

Fluorobenzene

bzf

1548

C₆H₅Cl

chlorobenzene

bzcl

1549

C₆H₅Br

bromobenzene

bzbr

1550

C₈H₆

Calicene

calicene

1551

C₆H₅CCH

phenylacetylene

phac

1552

C₈H₆

benzocyclobutadiene

bcbd

1553

C₈H₆

Pentalene

pentalene

1554

C₆H₅CHCH₂

Styrene

styrene

1555

C₈H₈

cubane

1556

C₈H₈

cyclooctatetraene

cot

1557

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1558

CH₃C₆H₄CH₃

meta-xylene

mxylene

1559

CH₃C₆H₄CH₃

paraxylene

pxylene

1560

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1561

C₈H₁₆

cyclooctane

cyclooct

1562

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1563

C₈H₁₈

Octane

c8h18

1564

C₆H₅CN

phenyl cyanide

phcn

1565

C₆H₁₂N₂

Triethylenediamine

ted

1566

C₄O₄^--

squarate dianion

c4o4--

1567

S₄N₄

Tetrasulfur tetranitride

s4n4

1568

S₈

Octasulfur

1569

C₆H₄O₂

parabenzoquinone

pbq

1570

C₄H₄N₂O₂

Uracil

uracil

1571

C₆H₅OCH₃

Anisole

anisole

1572

C₅H₉NO₂

Proline

proline

1573

C₆H₁₂O₂

Methyl pivalate

c598981

1574

C₆H₁₂O₂

Hexanoic acid

hexa

1575

C₄F₄

tetrafluorcyclobutadiene

c4f4

1576

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1577

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1578

CF₂ClCFCl₂

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

cf2clcfcl2

1579

CF₃CCl₃

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

cf3ccl3

1580

C₂F₆

hexafluoroethane

c2f6

1581

C₂Cl₆

hexachloroethane

c2cl6

1582

IF₇

Iodine heptafluoride

if7

1583

C₆H₄F₂

metadifluorobenzene

mdfb

1584

C₆H₄F₂

orthodifluorobenzene

odfb

1585

C₆H₄F₂

1,4-difluorobenzene

pdfb

1586

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1587

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1588

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1589

C₆H₅NO

nitrosobenzene

bzno

1590

C₉H₈

Indene

indene

1591

C₉H₈

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

snt

1592

C₉H₁₂

n-propyl benzene

prbz

1593

C₉H₂₀

Nonane

nonane

1594

C(CN)₄

tetracyanomethane

c5n4

1595

C₅H₄N₄

purine

1596

C₈H₇N

Indole

indole

1597

C₃H₃N₃O₃

cyanuric acid

cyanuric

1598

C₆H₅NO₂

Nitrobenzene

c6h5no2

1599

C₆H₅COOH

benzoic acid

benzo

1600

CH₃COC₆H₅

acetophenone

acph

1601

C₃Cl₃N₃

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

c3cl3n3

1602

C₃F₆

hexafluoropropene

c3f6

1603

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1604

C₈H₁₈O

1-Octanol

octanol

1605

C₁₀H₈

Azulene

azu

1606

C₁₀H₈

naphthalene

naph

1607

C₁₀H₁₀

bullvalene

bullv

1608

C₁₀H₁₆

adamantane

1609

C₆N₄

Tetracyanoethylene

tcne

1610

C₁₀H₂₂

Decane

decane

1611

C₄F₆

perfluorobutadiene

c4f6

1612

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1613

C₃F₈

perfluoropropane

c3f8

1614

Fe(CO)₅

Iron pentacarbonyl

ipc

1615

Fe(C₅H₅)₂

ferrocene

fecp2

1616

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1617

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1618

C₁₂H₈

Acenaphthylene

acenaph

1619

C₁₂H₈

biphenylene

biph

1620

C₁₂H₁₀

biphenyl

1621

C₁₂H₁₀

Heptalene

heptalene

1622

C₆H₁₂O₆

Inositol

inositol

1623

C₆F₆

hexafluorobenzene

c6f6

1624

S₂F₁₀

disulphur decafluoride

s2f10

1625

C₁₃H₁₀

Fluorene

fluorene

1626

C₁₄H₁₀

Anthracene

anth

1627

C₁₄H₁₀

Phenanthrene

phenanthrene

1628

C₁₄H₁₄

Bibenzyl

bibenzyl

1629

C₁₂H₁₀N₂

azobenzene

1630

C₆H₅COC₆H₅

benzophenone

1631

C₁₆H₁₀

Pyrene

pyrene

1632

C₁₈H₁₂

Tetracene

tetracene

1633

C₁₉H₁₆

Triphenylmethane

tpm

1634

C₂₄H₁₂

Coronene

coronene

1635

C₆₀

Buckminsterfullerene

c60

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