CCCBDB List of Species with completed calculations

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List of which calculations are completed at ROMP2 /6-31G(2df,p)

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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	CH₃^-	methyl anion	¹A₁	C_3v
86	SiH₃	Silyl radical	²A₁	C_3v
87	SiH₃^-	Silyl anion	¹A₁	C_3v
88	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
89	GeH₃	Germyl radical	²A₁	C_3v
90	GeH₃⁺	germyl cation	¹A₁^'	D_3h
91	N	Nitrogen atom	⁴S	K_h
92	N	Nitrogen atom	²D	K_h
93	N^-	Nitrogen atom anion	³S	K_h
94	N⁺	Nitrogen atom cation	³P	K_h
95	P	Phosphorus atom	⁴S	K_h
96	P^-	Phosphorus atom anion	³P	K_h
97	P⁺	Phosphorus atom cation	³P	K_h
98	V	Vanadium atom	⁴F	K_h
99	V⁺	Vanadium atom cation	⁵D	K_h
100	As	Arsenic atomic	⁴S	K_h
101	As^-	Arsenic anion	³P	K_h
102	PH	phosphorus monohydride	³Σ^-	C_∞v
103	AsH	Arsenic monohydride	³Σ	C_∞v
104	NH₂	Amino radical	²B₁	C_2v
105	NH₂⁺	Amino cation	³B₁	C_2v
106	PH₂^-	Phosphino anion	¹A₁	C_2v
107	PH₂⁺	Phosphino cation	¹A₁	C_2v
108	AsH₂	Arsenic dihydride	²A₁	C_2v
109	NH₃^-	Ammonia anion	²A₁	C_3v
110	NH₃⁺	ammonia cation	²A₂^"	D_3h
111	PH₃⁺	Phosphine cation	²A₁	C_3v
112	AsH₃⁺	Arsine cation	²A₁	C_3v
113	NH₄	Ammonium radical
114	PH₄	Phosphoranyl radical
115	O	Oxygen atom	³S	K_h
116	O^-	Oxygen atom anion	²P	K_h
117	O⁺	Oxygen atom cation	⁴S	K_h
118	S	Sulfur atom	³P	K_h
119	S^-	Sulfur atom anion	²P	K_h
120	S⁺	Sulfur atom cation	⁴S	K_h
121	Se	Selenium atom	³P	K_h
122	Se^-	Selenium atom anion	²P	K_h
123	Se⁺	Selenium atom cation	⁴S	K_h
124	OH	Hydroxyl radical	²Π	C_∞v
125	OH^-	hydroxide anion	¹Σ	C_∞v
126	OH⁺	hydoxyl cation	³Σ	C_∞v
127	HS	Mercapto radical	²Π	C_∞v
128	HS^-	mercapto anion	¹Σ	C_∞v
129	HS⁺	sulfur monohydride cation	³Σ	C_∞v
130	CrH	Chromium hydride	⁶Σ	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	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
158	Ne	Neon atom
159	Ne^-	Neon atom anion	²S	K_h
160	Ne⁺	Neon atom cation	²P	K_h
161	Ar^-	Argon atom anion	²S	K_h
162	Ar⁺	Argon atom cation	²P	K_h
163	Kr	Krypton atom	¹S	K_h
164	Kr⁺	Krypton cation	²P	K_h
165	NeH	neon hydrogen	²Σ	C_∞v
166	ArH⁺	Argon hydride cation	¹Σ	C_∞v
167	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
168	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
169	NaK⁺	Sodium Potassium diatomic cation		1
170	LiBe	Lithium Beryllium	²Σ	C_∞v
171	LiMg	Lithium magnesium	²Σ	C_∞v
172	NaBe	Sodium Beryllium	²Σ	C_∞v
173	NaMg	Sodium Magnesium	²Σ	C_∞v
174	Be₂	Beryllium diatomic	³Π_g	D_∞h
175	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
176	LiB	Lithium boride	³Π	C_∞v
177	NaAl	Sodium aluminum	¹Σ	C_∞v
178	BeB	Beryllium monoboride	²Π	C_∞v
179	B₂	Boron diatomic	³Σ_g	D_∞h
180	BAl	Boron Aluminum	³Σ	C_∞v
181	BGa	Boron Gallium	³Σ	C_∞v
182	AlGa	Aluminum Gallium	³Σ	C_∞v
183	Ga₂	Gallium diatomic	³P_iu
184	HBBH	Diborane(2)	³Σ_G	D_∞h
185	B₂H₆⁺	Diborane cation
186	LiC	Lithium Carbide	⁴Σ	C_∞v
187	BeC	Beryllium Carbide	³Σ^-	C_∞v
188	BeC	Beryllium Carbide
189	CaC	Calcium monocarbide
190	BC	boron monocarbide	⁴Σ^-	C_∞v
191	BC^-	boron monocarbide anion	³Π_u	C_∞v
192	AlC	Aluminum carbide	⁴Σ	C_∞v
193	BSi	Boron silicide	⁴Σ	C_∞v
194	BSi	Boron silicide	²Σ	C_∞v
195	C₂	Carbon diatomic	³Π_u	D_∞h
196	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
197	SiC	silicon monocarbide	³Σ	C_∞v
198	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
199	GeC	Germanium monocarbide	¹Σ	C_∞v
200	SiGe	Silicon Germanium
201	Ge₂	Germanium diatomic	³Σ_g	D_∞h
202	C₂H	Ethynyl radical	²Σ	C_∞v
203	ZnCH₂	Zinc methylene	³B₁	C_2v
204	ZnCH₂	Zinc methylene	¹A^'	C_s
205	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
206	CCH₂	vinylidene	³B₂	C_2v
207	H₂CC^-	vinylidene anion
208	HCCH^-	acetylene anion
209	HCCH^-	acetylene anion
210	ZnCH₃	Zinc monomethyl	²A₁	C_3v
211	C₂H₃	vinyl	²A^'	C_s
212	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
213	C₂H₄^-	Ethylene anion	²B_2g	D_2h
214	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
215	C₂H₄⁺	Ethylene cation	²B₃	D₂
216	CH₃CH	methylmethylene	³A^"	C_s
217	C₂H₅	Ethyl radical	²A^'	C_s
218	LiN	Lithium Nitride	³Σ	C_∞v
219	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
220	LiP	Lithium monophosphide
221	BeN	Beryllium mononitride	⁴Σ	C_∞v
222	BeN	Beryllium mononitride	²Π	C_∞v
223	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
224	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
225	MgN	Magnesium Nitride
226	MgN	Magnesium Nitride
227	BP	Boron monophosphide	³Π	C_∞v
228	AlP	Aluminum monophosphide	³Σ	C_∞v
229	AlP	Aluminum monophosphide	³Π	C_∞v
230	GaN	Gallium mononitride	³Π	C_∞v
231	GaP	Gallium monophosphide	³Σ	C_∞v
232	GaAs	Gallium arsenide	³Π
233	GaAs	Gallium arsenide	¹Σ
234	BN	boron nitride	³Π	C_∞v
235	CN	Cyano radical	²Σ	C_∞v
236	SiP	Silicon monophosphide	²Π	C_∞v
237	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
238	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
239	N₂	Nitrogen diatomic
240	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
241	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
242	HNB	hydrogen nitrogen boron	²Σ	C_∞v
243	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
244	HNC⁺	hydrogen isocyanide cation
245	HCP⁺	Phosphaethyne cation
246	CNH₂	Aminomethylidyne radical	²B₂	C_2v
247	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
248	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
249	HCNH	methyleneazane	²A^'	CS cis
250	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
251	CH₂NH⁺	Methanimine cation
252	CHNH₂⁺	Aminocarbene cation
253	N₂H₄⁺	hydrazine cation	²A_G	C_2h
254	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
255	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
256	LiO	lithium oxide	²Σ	C_∞v
257	LiO^-	lithium oxide anion	¹Σ	C_∞v
258	LiO^-	lithium oxide anion	³Σ	C_∞v
259	LiO⁺	lithium oxide cation	³Σ	C_∞v
260	LiS	Lithium monosulfide	²Π	C_∞v
261	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
262	NaO	sodium monoxide	²Σ	C_∞v
263	KO	Potassium monoxide	²Σ	C_∞v
264	KO⁺	Potassium monoxide cation	³Σ	C_∞v
265	NaS	Sodium sulfide	²Π	C_∞v
266	LiSe	Lithium monoselenide
267	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
268	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
269	BO	boron monoxide	²Σ	C_∞v
270	BO^-	boron monoxide anion	¹Σ	C_∞v
271	ScO	Scandium monoxide	²Σ	C_∞v
272	GaO	Gallium monoxide	²Σ	C_∞v
273	GaS	Gallium monosulfide
274	CO	Carbon monoxide	³Π	C_∞v
275	CO^-	carbon monoxide anion	²Π	C_∞v
276	CO⁺	carbon monoxide cation	²Σ	C_∞v
277	TiO	Titanium monoxide	³Δ	C_∞v
278	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
279	SiSe⁺	Silicon Monoselenide cation
280	NO	Nitric oxide	²Π	C_∞v
281	NO^-	nitric oxide anion	³Σ	C_∞v
282	NS	Mononitrogen monosulfide	²Π	C_∞v
283	NS^-	nitrogen sulfide anion	³Σ	C_∞v
284	PO	Phosphorus monoxide	²Π	C_∞v
285	PS	phosphorus sulfide	²Σ	C_∞v
286	VO	Vanadium monoxide	⁴Σ^-
287	AsO	Arsenic monoxide	²Π	C_∞v
288	NSe	Nitrogen monoselenide	²Π	C_∞v
289	AsS	Arsenic monosulfide	²Π	C_∞v
290	PSe	Phosphorus monoselenide	²Π	C_∞v
291	AsSe	Arsenic monoselenide	²Π	C_∞v
292	O₂	Oxygen diatomic	³Σ_g	D_∞h
293	O₂^-	oxygen diatomic anion	²Π	D_∞h
294	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
295	SO	Sulfur monoxide	³Σ	C_∞v
296	SO	Sulfur monoxide	¹Σ	C_∞v
297	SO⁺	sulfur monoxide cation	²Π	C_∞v
298	S₂	Sulfur diatomic	³Σ_g	D_∞h
299	SeO	Selenium monoxide	³Σ	C_∞v
300	Se₂	Selenium diatomic	³Σ_g	D_∞h
301	BeOH	beryllium monohydroxide	²A^'	C_s
302	COH	Hydroxymethylidyne
303	HCO	Formyl radical	²A^'	C_s
304	HCO^-	formyl anion	¹A^'	C_s
305	HCO⁺	Formyl cation	¹Σ	C_∞v
306	HCS⁺	Thioformyl cation	¹Σ	C_∞v
307	HNO	Nitrosyl hydride	¹A^'	C_s
308	HNO^-	Nitrosyl hydride anion	²A^"	C_s
309	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
310	NOH	Hydroxyimidogen	³A^"	C_s
311	NOH⁺	O-protonated nitric oxide	²A^'	C_s
312	HNS^-	Sulfur imide anion	²A	C_s
313	HO₂	Hydroperoxy radical	²A^"	C_s
314	HO₂^-	Hydroperoxy anion	¹A^'	C_s
315	HO₂⁺	Hydroperoxy cation	³A^"	C_s
316	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
317	SOH	Sulfur Hydroxide
318	SOH⁺	Sulfur Monoxide, protonated
319	HS₂	Thiosulfeno radical	²A^"	C_s
320	H₂CO^-	formaldehyde anion	²A^'	C_s
321	H₂CO^-	formaldehyde anion
322	H₂CO⁺	formaldehyde cation	²B₂	C_2v
323	H₂CS^-	thioformaldehyde anion
324	H₂CS^-	thioformaldehyde anion
325	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
326	H₂NO	nitroxide	²B₁	C_2v
327	H₂NO	nitroxide	²A^'	C_s
328	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
329	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
330	CH₂OH	Hydroxymethyl radical	²A	C₁
331	CH₃O⁺	Methoxy cation	³A₁	C_3v
332	NH₂OH⁺	Hydroxylamine cation
333	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
334	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
335	CH₃SH⁺	Methanethiol cation	²A^"	C_s
336	NH₂OH₂⁺	protonated hydroxylamine
337	NH₃OH⁺	N-protonated hydroxylamine
338	NaF⁺	sodium fluoride cation	²Σ	C_∞v
339	LiF^-	lithium fluoride anion	²Σ	C_∞v
340	LiF⁺	lithium fluoride cation	²Π	C_∞v
341	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
342	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
343	TiCl	Titanium Monochloride	⁴Σ	C_∞v
344	ZnF	Zinc monofluoride	²Σ	C_∞v
345	ZnCl	Zinc monochloride	²Σ	C_∞v
346	CaBr	Calcium monobromide
347	GaF	Gallium monofluoride	¹Σ	C_∞v
348	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
349	GaCl	Gallium monochloride	¹Σ_G	C_∞v
350	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
351	CF	Fluoromethylidyne	²Π	C_∞v
352	SiF	silicon monofluoride	²Π	C_∞v
353	SiF^-	silicon monofluoride anion	³Σ	C_∞v
354	SiCl	Clorosilylidyne	²Π	C_∞v
355	CBr	Carbon monobromide	²Π	C_∞v
356	GeF	Germanium monofluoride	²Π	C_∞v
357	GeCl	Germanium monochloride	²Π	C_∞v
358	SiBr	Silicon monobromide	²Π	C_∞v
359	SiBr⁺	Silicon monobromide cation
360	NCl	nitrogen monochloride	³Σ	C_∞v
361	NCl^-	nitrogen monochloride anion	²Π	C_∞v
362	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
363	AsF	Arsenic monofluoride	³Σ	C_∞v
364	NBr	nitrogen monobromide	³Σ^-	C_∞v
365	AsCl	Arsenic monochloride	³Σ	C_∞v
366	PBr	Phosphorus monobromide
367	FO	Oxygen monofluoride	²Π	C_∞v
368	ClO	Monochlorine monoxide	²Π	C_∞v
369	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
370	SF	Monosulfur monofluoride	²Π	C_∞v
371	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
372	SCl	sulfur monochloride	²Π	C_∞v
373	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
374	BrO	Bromine monoxide	²Π	C_∞v
375	BrO⁺	Bromine monoxide cation
376	SeF	Selenium monofluoride	²Π	C_∞v
377	SBr	Sulfur monobromide radical
378	SBr⁺	Sulfur monobromide cation
379	SeCl	Selenium monochloride	²Π	C_∞v
380	SeBr	Selenium monobromide
381	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
382	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
383	ClF⁺	clorine monofluoride cation	²Π	C_∞v
384	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
385	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
386	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
387	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
388	HCF	Fluoromethylene	³A^"	C_s
389	HCCl	Chloromethylene	³A^"	C_s
390	CHBr	bromomethylene	³A^"	C_s
391	HOCl⁺	hypochlorous acid cation
392	HOBr⁺	Hypobromous acid cation	²A^"	C_s
393	CH₂Br	bromomethyl radical	²A^'	C_s
394	CH₂Br	bromomethyl radical
395	CH₂F	fluoromethyl radical	²A	C_s
396	CH₂Cl	chloromethyl radical	²A^'	C_s
397	CH₂Cl	chloromethyl radical	²B₁	C_2v
398	CH₃F⁺	methyl fluoride cation
399	CH₃Cl⁺	Methyl chloride cation
400	CH₃Br	methyl bromide	¹A₁	C_3v
401	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
402	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
403	Li₃	Lithium trimer	²B₂	C_2v
404	C₃	carbon trimer	¹A₁	C_2v
405	C₃H₃	cyclopropenyl radical	²A^'	C_s
406	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
407	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
408	CH₃CHCH	1-propenyl radical	²A^'	C_s
409	C₃H₇	n-Propyl radical	²A^"	C₁
410	CH₃CHCH₃	Isopropyl radical	²A	C₂
411	LiCN	lithium cyanide	¹Σ	C*V LiCN
412	KCN	Potassium cyanide	¹Σ	C_∞v
413	ZnCN	Zinc monocyanide	²Σ	C_∞v
414	ZnNC	Zinc isocyanide	²Σ	C_∞v
415	CNN	Diazocarbene
416	NCN	Cyanoimidogen	³Σ_g	D_∞h
417	N₃	azide radical	²Π_g	D_∞h
418	N₃⁺	azide cation	³Σ_g	D_∞h
419	N₃⁺	azide cation	³Σ	C_∞v
420	HCCN	cyanomethylene	³A^"	C_s
421	HCCN	cyanomethylene
422	HN₃	hydrogen azide	¹A^'	C_s
423	HN₃⁺	Hydrazoic acid cation
424	CH₃CN^-	acetonitrile anion	²E	C_3v
425	CH₃CN^-	acetonitrile anion	²A^'	C_s
426	HCNCH₂⁺	2H-Azirine cation
427	CH₂CHNH	vinylazine	²A^"	CS cis
428	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
429	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
430	LiO₂	Lithium dioxide
431	NaO₂	Sodium superoxide
432	CCO	Dicarbon monoxide	³Σ	C_∞v
433	NCO	isocyanato radical	²Π	C_∞v
434	SCN	thiocyanato radical	²Π	C_∞v
435	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
436	N₂O^-	Nitrous oxide anion	²A^'	C_s
437	CO₂^-	Carbon dioxide anion	²A₁	C_2v
438	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
439	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
440	CS₂^-	Carbon disulfide anion	²A₁	C_2v
441	NO₂	Nitrogen dioxide	²A₁	C_2v
442	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
443	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
444	NSO	sulfinyl amidogen
445	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
446	AsO₂	Aresenic dioxide	²A₁	C_2v
447	O₃^-	Ozone anion	²B₁	C_2v
448	O₃⁺	Ozone cation	²A₁	C_2v
449	SO₂	Sulfur dioxide	¹A₁	C_2v
450	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
451	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
452	S₃^-	Sulfur trimer anion	²B₁	C_2v
453	S₃⁺	Sulfur trimer cation	²B₂	C_2v
454	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
455	HCCO	ketenyl radical	²Π	C_∞v
456	HCCO	ketenyl radical	²A^"	C_s
457	HCOO	formate neutral radical	²A^'	C_s
458	HOCO	Hydrocarboxyl radical	¹A^'	cis
459	HOCO	Hydrocarboxyl radical	¹A^'	trans
460	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
461	CH₂CO⁺	Ketene cation	²B₁	C_2v
462	Be(OH)₂	Beryllium hydroxide
463	CH₂CHO	Vinyloxy radical	²A^"	C_s
464	CH₂OOH	CH2OOH radical	²A	C₁
465	C₂H₄O⁺	ethylene oxide cation
466	CH₃CHO⁺	acetaldehyde cation
467	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
468	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
469	CH₃CH₂O	Ethoxy radical	²A^'	C_s
470	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
471	CH₃OCH₂	methoxymethyl radical	²A	C₁
472	CH₃SCH₃⁺	dimethyl sulfide cation
473	CuF₂	Copper difluoride	²Π_g	D_∞h
474	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
475	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
476	FCO	Carbonyl fluoride	²A^'	C_s
477	ClCO	carbonyl monochloride	²A^'	C_s
478	BF₂	Boron difluoride radical	²A₁	C_2v
479	CF₂	Difluoromethylene	³B₁	C_2v
480	CF₂^-	Difluoromethylene anion	²B₁	C_2v
481	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
482	SiF₂	Silicon difluoride	³B₁	C_2v
483	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
484	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
485	CBr₂	dibromomethylene	³B₁	C_2v
486	FOO⁺	Fluorine dioxide cation
487	ClOO⁺	chloroperoxy cation	¹A^'	C_s
488	OClO	Chlorine dioxide	²B₁	D_∞h
489	OClO^-	Chlorine dioxide anion	¹A^'	C_s
490	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
491	ClSO	Sulfur chloride oxide	²A^"	C_s
492	BrOO	Bromine dioxide
493	OBrO	Bromine dioxide radical	²B₁	C_2v
494	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
495	PF₂	Phosphorus difluoride
496	SF₂^-	sulfur difluoride anion	²A^'	C_s
497	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
498	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
499	HFCO⁺	formyl fluoride cation	²A^'	C_s
500	CHCl₂	dichloromethyl 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

CH₃^-

methyl anion

¹A₁

C_3v

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

100

Arsenic atomic

⁴S

K_h

101

As^-

Arsenic anion

³P

K_h

102

phosphorus monohydride

³Σ^-

C_∞v

103

AsH

Arsenic monohydride

³Σ

C_∞v

104

NH₂

Amino radical

²B₁

C_2v

105

NH₂⁺

Amino cation

³B₁

C_2v

106

PH₂^-

Phosphino anion

¹A₁

C_2v

107

PH₂⁺

Phosphino cation

¹A₁

C_2v

108

AsH₂

Arsenic dihydride

²A₁

C_2v

109

NH₃^-

Ammonia anion

²A₁

C_3v

110

NH₃⁺

ammonia cation

²A₂^"

D_3h

111

PH₃⁺

Phosphine cation

²A₁

C_3v

112

AsH₃⁺

Arsine cation

²A₁

C_3v

113

NH₄

Ammonium radical

114

PH₄

Phosphoranyl radical

115

Oxygen atom

³S

K_h

116

O^-

Oxygen atom anion

²P

K_h

117

O⁺

Oxygen atom cation

⁴S

K_h

118

Sulfur atom

³P

K_h

119

S^-

Sulfur atom anion

²P

K_h

120

S⁺

Sulfur atom cation

⁴S

K_h

121

Selenium atom

³P

K_h

122

Se^-

Selenium atom anion

²P

K_h

123

Se⁺

Selenium atom cation

⁴S

K_h

124

Hydroxyl radical

²Π

C_∞v

125

OH^-

hydroxide anion

¹Σ

C_∞v

126

OH⁺

hydoxyl cation

³Σ

C_∞v

127

Mercapto radical

²Π

C_∞v

128

HS^-

mercapto anion

¹Σ

C_∞v

129

HS⁺

sulfur monohydride cation

³Σ

C_∞v

130

CrH

Chromium hydride

⁶Σ

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

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

158

Neon atom

159

Ne^-

Neon atom anion

²S

K_h

160

Ne⁺

Neon atom cation

²P

K_h

161

Ar^-

Argon atom anion

²S

K_h

162

Ar⁺

Argon atom cation

²P

K_h

163

Krypton atom

¹S

K_h

164

Kr⁺

Krypton cation

²P

K_h

165

NeH

neon hydrogen

²Σ

C_∞v

166

ArH⁺

Argon hydride cation

¹Σ

C_∞v

167

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

168

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

169

NaK⁺

Sodium Potassium diatomic cation

170

LiBe

Lithium Beryllium

²Σ

C_∞v

171

LiMg

Lithium magnesium

²Σ

C_∞v

172

NaBe

Sodium Beryllium

²Σ

C_∞v

173

NaMg

Sodium Magnesium

²Σ

C_∞v

174

Be₂

Beryllium diatomic

³Π_g

D_∞h

175

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

176

LiB

Lithium boride

³Π

C_∞v

177

NaAl

Sodium aluminum

¹Σ

C_∞v

178

BeB

Beryllium monoboride

²Π

C_∞v

179

B₂

Boron diatomic

³Σ_g

D_∞h

180

BAl

Boron Aluminum

³Σ

C_∞v

181

BGa

Boron Gallium

³Σ

C_∞v

182

AlGa

Aluminum Gallium

³Σ

C_∞v

183

Ga₂

Gallium diatomic

³P_iu

184

HBBH

Diborane(2)

³Σ_G

D_∞h

185

B₂H₆⁺

Diborane cation

186

LiC

Lithium Carbide

⁴Σ

C_∞v

187

BeC

Beryllium Carbide

³Σ^-

C_∞v

188

BeC

Beryllium Carbide

189

CaC

Calcium monocarbide

190

boron monocarbide

⁴Σ^-

C_∞v

191

BC^-

boron monocarbide anion

³Π_u

C_∞v

192

AlC

Aluminum carbide

⁴Σ

C_∞v

193

BSi

Boron silicide

⁴Σ

C_∞v

194

BSi

Boron silicide

²Σ

C_∞v

195

C₂

Carbon diatomic

³Π_u

D_∞h

196

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

197

SiC

silicon monocarbide

³Σ

C_∞v

198

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

199

GeC

Germanium monocarbide

¹Σ

C_∞v

200

SiGe

Silicon Germanium

201

Ge₂

Germanium diatomic

³Σ_g

D_∞h

202

C₂H

Ethynyl radical

²Σ

C_∞v

203

ZnCH₂

Zinc methylene

³B₁

C_2v

204

ZnCH₂

Zinc methylene

¹A^'

C_s

205

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

206

CCH₂

vinylidene

³B₂

C_2v

207

H₂CC^-

vinylidene anion

208

HCCH^-

acetylene anion

209

HCCH^-

acetylene anion

210

ZnCH₃

Zinc monomethyl

²A₁

C_3v

211

C₂H₃

vinyl

²A^'

C_s

212

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

213

C₂H₄^-

Ethylene anion

²B_2g

D_2h

214

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

215

C₂H₄⁺

Ethylene cation

²B₃

D₂

216

CH₃CH

methylmethylene

³A^"

C_s

217

C₂H₅

Ethyl radical

²A^'

C_s

218

LiN

Lithium Nitride

³Σ

C_∞v

219

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

220

LiP

Lithium monophosphide

221

BeN

Beryllium mononitride

⁴Σ

C_∞v

222

BeN

Beryllium mononitride

²Π

C_∞v

223

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

224

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

225

MgN

Magnesium Nitride

226

MgN

Magnesium Nitride

227

Boron monophosphide

³Π

C_∞v

228

AlP

Aluminum monophosphide

³Σ

C_∞v

229

AlP

Aluminum monophosphide

³Π

C_∞v

230

GaN

Gallium mononitride

³Π

C_∞v

231

GaP

Gallium monophosphide

³Σ

C_∞v

232

GaAs

Gallium arsenide

³Π

233

GaAs

Gallium arsenide

¹Σ

234

boron nitride

³Π

C_∞v

235

Cyano radical

²Σ

C_∞v

236

SiP

Silicon monophosphide

²Π

C_∞v

237

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

238

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

239

N₂

Nitrogen diatomic

240

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

241

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

242

HNB

hydrogen nitrogen boron

²Σ

C_∞v

243

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

244

HNC⁺

hydrogen isocyanide cation

245

HCP⁺

Phosphaethyne cation

246

CNH₂

Aminomethylidyne radical

²B₂

C_2v

247

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

248

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

249

HCNH

methyleneazane

²A^'

CS cis

250

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

251

CH₂NH⁺

Methanimine cation

252

CHNH₂⁺

Aminocarbene cation

253

N₂H₄⁺

hydrazine cation

²A_G

C_2h

254

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

255

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

256

LiO

lithium oxide

²Σ

C_∞v

257

LiO^-

lithium oxide anion

¹Σ

C_∞v

258

LiO^-

lithium oxide anion

³Σ

C_∞v

259

LiO⁺

lithium oxide cation

³Σ

C_∞v

260

LiS

Lithium monosulfide

²Π

C_∞v

261

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

262

NaO

sodium monoxide

²Σ

C_∞v

263

Potassium monoxide

²Σ

C_∞v

264

KO⁺

Potassium monoxide cation

³Σ

C_∞v

265

NaS

Sodium sulfide

²Π

C_∞v

266

LiSe

Lithium monoselenide

267

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

268

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

269

boron monoxide

²Σ

C_∞v

270

BO^-

boron monoxide anion

¹Σ

C_∞v

271

ScO

Scandium monoxide

²Σ

C_∞v

272

GaO

Gallium monoxide

²Σ

C_∞v

273

GaS

Gallium monosulfide

274

Carbon monoxide

³Π

C_∞v

275

CO^-

carbon monoxide anion

²Π

C_∞v

276

CO⁺

carbon monoxide cation

²Σ

C_∞v

277

TiO

Titanium monoxide

³Δ

C_∞v

278

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

279

SiSe⁺

Silicon Monoselenide cation

280

Nitric oxide

²Π

C_∞v

281

NO^-

nitric oxide anion

³Σ

C_∞v

282

Mononitrogen monosulfide

²Π

C_∞v

283

NS^-

nitrogen sulfide anion

³Σ

C_∞v

284

Phosphorus monoxide

²Π

C_∞v

285

phosphorus sulfide

²Σ

C_∞v

286

Vanadium monoxide

⁴Σ^-

287

AsO

Arsenic monoxide

²Π

C_∞v

288

NSe

Nitrogen monoselenide

²Π

C_∞v

289

AsS

Arsenic monosulfide

²Π

C_∞v

290

PSe

Phosphorus monoselenide

²Π

C_∞v

291

AsSe

Arsenic monoselenide

²Π

C_∞v

292

O₂

Oxygen diatomic

³Σ_g

D_∞h

293

O₂^-

oxygen diatomic anion

²Π

D_∞h

294

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

295

Sulfur monoxide

³Σ

C_∞v

296

Sulfur monoxide

¹Σ

C_∞v

297

SO⁺

sulfur monoxide cation

²Π

C_∞v

298

S₂

Sulfur diatomic

³Σ_g

D_∞h

299

SeO

Selenium monoxide

³Σ

C_∞v

300

Se₂

Selenium diatomic

³Σ_g

D_∞h

301

BeOH

beryllium monohydroxide

²A^'

C_s

302

COH

Hydroxymethylidyne

303

HCO

Formyl radical

²A^'

C_s

304

HCO^-

formyl anion

¹A^'

C_s

305

HCO⁺

Formyl cation

¹Σ

C_∞v

306

HCS⁺

Thioformyl cation

¹Σ

C_∞v

307

HNO

Nitrosyl hydride

¹A^'

C_s

308

HNO^-

Nitrosyl hydride anion

²A^"

C_s

309

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

310

NOH

Hydroxyimidogen

³A^"

C_s

311

NOH⁺

O-protonated nitric oxide

²A^'

C_s

312

HNS^-

Sulfur imide anion

²A

C_s

313

HO₂

Hydroperoxy radical

²A^"

C_s

314

HO₂^-

Hydroperoxy anion

¹A^'

C_s

315

HO₂⁺

Hydroperoxy cation

³A^"

C_s

316

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

317

SOH

Sulfur Hydroxide

318

SOH⁺

Sulfur Monoxide, protonated

319

HS₂

Thiosulfeno radical

²A^"

C_s

320

H₂CO^-

formaldehyde anion

²A^'

C_s

321

H₂CO^-

formaldehyde anion

322

H₂CO⁺

formaldehyde cation

²B₂

C_2v

323

H₂CS^-

thioformaldehyde anion

324

H₂CS^-

thioformaldehyde anion

325

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

326

H₂NO

nitroxide

²B₁

C_2v

327

H₂NO

nitroxide

²A^'

C_s

328

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

329

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

330

CH₂OH

Hydroxymethyl radical

²A

C₁

331

CH₃O⁺

Methoxy cation

³A₁

C_3v

332

NH₂OH⁺

Hydroxylamine cation

333

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

334

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

335

CH₃SH⁺

Methanethiol cation

²A^"

C_s

336

NH₂OH₂⁺

protonated hydroxylamine

337

NH₃OH⁺

N-protonated hydroxylamine

338

NaF⁺

sodium fluoride cation

²Σ

C_∞v

339

LiF^-

lithium fluoride anion

²Σ

C_∞v

340

LiF⁺

lithium fluoride cation

²Π

C_∞v

341

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

342

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

343

TiCl

Titanium Monochloride

⁴Σ

C_∞v

344

ZnF

Zinc monofluoride

²Σ

C_∞v

345

ZnCl

Zinc monochloride

²Σ

C_∞v

346

CaBr

Calcium monobromide

347

GaF

Gallium monofluoride

¹Σ

C_∞v

348

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

349

GaCl

Gallium monochloride

¹Σ_G

C_∞v

350

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

351

Fluoromethylidyne

²Π

C_∞v

352

SiF

silicon monofluoride

²Π

C_∞v

353

SiF^-

silicon monofluoride anion

³Σ

C_∞v

354

SiCl

Clorosilylidyne

²Π

C_∞v

355

CBr

Carbon monobromide

²Π

C_∞v

356

GeF

Germanium monofluoride

²Π

C_∞v

357

GeCl

Germanium monochloride

²Π

C_∞v

358

SiBr

Silicon monobromide

²Π

C_∞v

359

SiBr⁺

Silicon monobromide cation

360

NCl

nitrogen monochloride

³Σ

C_∞v

361

NCl^-

nitrogen monochloride anion

²Π

C_∞v

362

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

363

AsF

Arsenic monofluoride

³Σ

C_∞v

364

NBr

nitrogen monobromide

³Σ^-

C_∞v

365

AsCl

Arsenic monochloride

³Σ

C_∞v

366

PBr

Phosphorus monobromide

367

Oxygen monofluoride

²Π

C_∞v

368

ClO

Monochlorine monoxide

²Π

C_∞v

369

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

370

Monosulfur monofluoride

²Π

C_∞v

371

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

372

SCl

sulfur monochloride

²Π

C_∞v

373

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

374

BrO

Bromine monoxide

²Π

C_∞v

375

BrO⁺

Bromine monoxide cation

376

SeF

Selenium monofluoride

²Π

C_∞v

377

SBr

Sulfur monobromide radical

378

SBr⁺

Sulfur monobromide cation

379

SeCl

Selenium monochloride

²Π

C_∞v

380

SeBr

Selenium monobromide

381

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

382

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

383

ClF⁺

clorine monofluoride cation

²Π

C_∞v

384

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

385

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

386

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

387

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

388

HCF

Fluoromethylene

³A^"

C_s

389

HCCl

Chloromethylene

³A^"

C_s

390

CHBr

bromomethylene

³A^"

C_s

391

HOCl⁺

hypochlorous acid cation

392

HOBr⁺

Hypobromous acid cation

²A^"

C_s

393

CH₂Br

bromomethyl radical

²A^'

C_s

394

CH₂Br

bromomethyl radical

395

CH₂F

fluoromethyl radical

²A

C_s

396

CH₂Cl

chloromethyl radical

²A^'

C_s

397

CH₂Cl

chloromethyl radical

²B₁

C_2v

398

CH₃F⁺

methyl fluoride cation

399

CH₃Cl⁺

Methyl chloride cation

400

CH₃Br

methyl bromide

¹A₁

C_3v

401

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

402

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

403

Li₃

Lithium trimer

²B₂

C_2v

404

C₃

carbon trimer

¹A₁

C_2v

405

C₃H₃

cyclopropenyl radical

²A^'

C_s

406

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

407

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

408

CH₃CHCH

1-propenyl radical

²A^'

C_s

409

C₃H₇

n-Propyl radical

²A^"

C₁

410

CH₃CHCH₃

Isopropyl radical

²A

C₂

411

LiCN

lithium cyanide

¹Σ

C*V LiCN

412

KCN

Potassium cyanide

¹Σ

C_∞v

413

ZnCN

Zinc monocyanide

²Σ

C_∞v

414

ZnNC

Zinc isocyanide

²Σ

C_∞v

415

CNN

Diazocarbene

416

NCN

Cyanoimidogen

³Σ_g

D_∞h

417

N₃

azide radical

²Π_g

D_∞h

418

N₃⁺

azide cation

³Σ_g

D_∞h

419

N₃⁺

azide cation

³Σ

C_∞v

420

HCCN

cyanomethylene

³A^"

C_s

421

HCCN

cyanomethylene

422

HN₃

hydrogen azide

¹A^'

C_s

423

HN₃⁺

Hydrazoic acid cation

424

CH₃CN^-

acetonitrile anion

²E

C_3v

425

CH₃CN^-

acetonitrile anion

²A^'

C_s

426

HCNCH₂⁺

2H-Azirine cation

427

CH₂CHNH

vinylazine

²A^"

CS cis

428

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

429

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

430

LiO₂

Lithium dioxide

431

NaO₂

Sodium superoxide

432

CCO

Dicarbon monoxide

³Σ

C_∞v

433

NCO

isocyanato radical

²Π

C_∞v

434

SCN

thiocyanato radical

²Π

C_∞v

435

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

436

N₂O^-

Nitrous oxide anion

²A^'

C_s

437

CO₂^-

Carbon dioxide anion

²A₁

C_2v

438

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

439

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

440

CS₂^-

Carbon disulfide anion

²A₁

C_2v

441

NO₂

Nitrogen dioxide

²A₁

C_2v

442

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

443

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

444

NSO

sulfinyl amidogen

445

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

446

AsO₂

Aresenic dioxide

²A₁

C_2v

447

O₃^-

Ozone anion

²B₁

C_2v

448

O₃⁺

Ozone cation

²A₁

C_2v

449

SO₂

Sulfur dioxide

¹A₁

C_2v

450

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

451

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

452

S₃^-

Sulfur trimer anion

²B₁

C_2v

453

S₃⁺

Sulfur trimer cation

²B₂

C_2v

454

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

455

HCCO

ketenyl radical

²Π

C_∞v

456

HCCO

ketenyl radical

²A^"

C_s

457

HCOO

formate neutral radical

²A^'

C_s

458

HOCO

Hydrocarboxyl radical

¹A^'

cis

459

HOCO

Hydrocarboxyl radical

¹A^'

trans

460

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

461

CH₂CO⁺

Ketene cation

²B₁

C_2v

462

Be(OH)₂

Beryllium hydroxide

463

CH₂CHO

Vinyloxy radical

²A^"

C_s

464

CH₂OOH

CH2OOH radical

²A

C₁

465

C₂H₄O⁺

ethylene oxide cation

466

CH₃CHO⁺

acetaldehyde cation

467

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

468

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

469

CH₃CH₂O

Ethoxy radical

²A^'

C_s

470

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

471

CH₃OCH₂

methoxymethyl radical

²A

C₁

472

CH₃SCH₃⁺

dimethyl sulfide cation

473

CuF₂

Copper difluoride

²Π_g

D_∞h

474

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

475

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

476

FCO

Carbonyl fluoride

²A^'

C_s

477

ClCO

carbonyl monochloride

²A^'

C_s

478

BF₂

Boron difluoride radical

²A₁

C_2v

479

CF₂

Difluoromethylene

³B₁

C_2v

480

CF₂^-

Difluoromethylene anion

²B₁

C_2v

481

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

482

SiF₂

Silicon difluoride

³B₁

C_2v

483

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

484

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

485

CBr₂

dibromomethylene

³B₁

C_2v

486

FOO⁺

Fluorine dioxide cation

487

ClOO⁺

chloroperoxy cation

¹A^'

C_s

488

OClO

Chlorine dioxide

²B₁

D_∞h

489

OClO^-

Chlorine dioxide anion

¹A^'

C_s

490

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

491

ClSO

Sulfur chloride oxide

²A^"

C_s

492

BrOO

Bromine dioxide

493

OBrO

Bromine dioxide radical

²B₁

C_2v

494

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

495

PF₂

Phosphorus difluoride

496

SF₂^-

sulfur difluoride anion

²A^'

C_s

497

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

498

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

499

HFCO⁺

formyl fluoride cation

²A^'

C_s

500

CHCl₂

dichloromethyl radical

²B₁

C_2v

501

CHCl₂

dichloromethyl radical

²A^'

C_s

502

CHF₂

difluoromethyl radical

²A

C_s

503

CHFCl

Chlorofluoromethyl radical

504

CHBr₂

dibromomethyl radical

505

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

506

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

507

CHClCH₃

1-chloroethyl radical

²A

C₁

508

C₄

Carbon tetramer

³Σ_g

D_∞h

509

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

510

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

511

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

512

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

513

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

514

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

515

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

516

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

517

HCO₃^-

bicarbonate anion

518

HSO₃

Hydroxysulfonyl radical

²A

C₁

519

C₂H₂O₂

Ethanedial

¹A_g

C_2h

520

CH₃COCH₂

Acetonyl radical

²A^"

C_s

521

C₂H₅OO

ethylperoxy radical

²A^'

C_s

522

CH₃COCH₃^-

acetone anion

²A^'

C_s

523

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

524

ClONO

chlorine nitrite

¹A^'

CS cis

525

CF₂O⁺

Carbonic difluoride cation

526

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

527

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

528

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

529

BF₃⁺

boron trifluoride cation

530

BCl₃⁺

Boron Trichloride cation

531

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

532

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

533

CF₂Cl

difluorochloromethyl radical

534

SiF₃

Silicon trifluoride radical

²A₁

C_3v

535

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

536

CFCl₂

dichlorofluoromethyl radical

537

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

538

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

539

CBr₃

tribromomethyl radical

540

NF₃

Nitrogen trifluoride

¹A₁

C_3v

541

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

542

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

543

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

544

SF₃

Sulfur trifluoride

²A^'

C_s

545

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

546

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

547

C₄H₄N

pyrrolide radical

²A₂

C_2v

548

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

549

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

550

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

551

C₆H₈

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

¹A^'

C_2h

552

SF₅

Sulfur pentafluoride

²A₁

C_4v

553

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

554

C₆H₅O

phenoxy radical

²B₁

C_2v

555

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

556

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

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 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

Te⁺

Tellurium atom cation

te+

100

Hydroxyl-d

101

Mercapto-d

102

HSe^-

selenium monohydride anion

hse-

103

TeH

Telluryl radical

teh

104

D₂O

Deuterium oxide

d2o

105

H₂O

Water

h2o

106

HDO

Water-d1

hdo

107

D₂S

Hydrogen sulfide-d2

d2s

108

H₂S

Hydrogen sulfide

h2s

109

H₂Te

Hydrogen Telluride

h2te

110

H₃O⁺

hydronium cation

h3o+

111

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

112

Manganese atom

113

Iodine atom

iodine

114

I^-

Iodine atom anion

iodine-

115

I⁺

Iodine atom cation

iodine+

116

Hydrofluoric acid-d

117

Hydrogen fluoride

118

DCl

Hydrochloric acid-d

dcl

119

HCl

Hydrogen chloride

hcl

120

HBr

hydrogen bromide

hbr

121

Hydrogen iodide

122

HI⁺

Hydrogen iodide cation

hi+

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

SiC⁺

silicon monocarbide cation

sic+

169

Si₂

Silicon diatomic

si2

170

Si₂^-

silcon diatomic anion

si2-

171

Si₂⁺

silcon diatomic cation

si2+

172

C₂H^-

Ethynyl anion

c2h-

173

C₂H⁺

Ethynyl cation

c2h+

174

C₂H₂

Acetylene

c2h2

175

CCH₂

vinylidene

176

Si₂H₂

disilyne

si2h2

177

CH₃Li

methyl lithium

ch3li

178

CuCH₃

monomethyl copper

cuch3

179

CH₂BH

methyleneborane

ch2bh

180

C₂H₃^-

vinyl anion

c2h3-

181

C₂H₄

Ethylene

c2h4

182

Si₂H₄

Disilene

si2h4

183

CH₃BH₂

methylborane

ch3bh2

184

C₂H₅^-

Ethyl anion

c2h5-

185

C₂H₅⁺

Ethyl cation

c2h5+

186

C₂H₆

Ethane

c2h6

187

CH₃SiH₃

methyl silane

ch3sih3

188

Si₂H₆

disilane

si2h6

189

GeH₃CH₃

methyl germane

geh3ch3

190

C₂H₇⁺

Ethane, protonated

c2h7+

191

BeN⁺

Beryllium mononitride cation

ben+

192

BN^-

boron nitride anion

bn-

193

AlN^-

aluminum mononitride anion

aln-

194

AlN⁺

aluminum mononitride cation

aln+

195

BN⁺

boron nitride cation

bn+

196

AlN

Aluminum nitride

aln

197

CN^-

cyanide anion

cn-

198

CN⁺

Cyano cation

cn+

199

Carbon monophosphide

200

CP^-

carbon monophosphide anion

cp-

201

CP⁺

carbon monophosphide cation

cp+

202

SiN

Silicon nitride

sin

203

SiN^-

silicon mononitride anion

sin-

204

SiN⁺

silicon mononitride cation

sin+

205

TiN

Titanium mononitride

tin

206

N₂

Nitrogen diatomic

207

Phosphorus mononitride

208

PN^-

phosphorus nitride anion

pn-

209

PN⁺

phosphorus nitride cation

pn+

210

P₂

Phosphorus diatomic

211

P₂^-

phosphorus diatomic anion

p2-

212

P₂⁺

phosphorus diatomic cation

p2+

213

AsN

Arsenic mononitride

asn

214

AsP

Arsenic monophosphide

asp

215

SbN

Antimony nitride

sbn

216

As₂

Arsenic diatomic

as2

217

HNC

hydrogen isocyanide

hnc

218

HCN

Hydrogen cyanide

hcn

219

HCN^-

Hydrogen cyanide anion

hcn-

220

HCP

Phosphaethyne

hcp

221

NNH

Dinitrogen monohydride

nnh

222

NNH⁺

Dinitrogen monohydride cation

nnh+

223

HPO

Hydrogen phosphorus oxide

hpo

224

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

225

LiNH₂

lithium amide

linh2

226

HBNH

Boranimine

hbnh

227

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

228

HCNH⁺

N-protonated HCN

hcnh+

229

H₂NN

Isodiazene

h2nn

230

N₂H₂

(E)-diazene

n2h2

231

N₂H₂

(Z)-Diazene

n2h2z

232

CH₂NH

Methanimine

ch3n

233

CHNH₂

aminomethylene

chnh2

234

CH₂PH

Phosphaethene

ch3p

235

BH₂NH₂

Boranamine

bh2nh2

236

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

237

N₂H₄

Hydrazine

n2h4

238

P₂H₄

Diphosphine

p2h4

239

CH₃NH₂

methyl amine

ch3nh2

240

CH₃PH₂

Methyl phosphine

ch3ph2

241

SiH₃NH₂

Silane, amino

sih3nh2

242

N₂H₅⁺

protonated hydrazine

n2h5+

243

BH₃PH₃

borane phosphine

bh3ph3

244

BH₃NH₃

borane ammonia

bh3nh3

245

CH₃NH₃⁺

protonated methylamine

ch3nh3+

246

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

247

NH₃NH₃

Ammonia Dimer

nh3nh3

248

N₂H₇⁺

ammonia ammonium dimer

n2h7+

249

NaO^-

sodium oxide anion

nao-

250

NaO⁺

sodium oxide cation

nao+

251

CuO

Copper Monoxide

cuo

252

BeO

beryllium oxide

beo

253

BeS

beryllium sulfide

bes

254

MgO

magnesium oxide

mgo

255

MgO^-

magnesium oxide anion

mgo-

256

MgO⁺

magnesium oxide cation

mgo+

257

CaO

Calcium monoxide

cao

258

MgS

magnesium sulfide

mgs

259

MgS^-

magnesium sulfide anion

mgs-

260

MgS⁺

magnesium sulfide cation

mgs+

261

CaS

Calcium sulfide

cas

262

ZnO

zinc monoxide

zno

263

ZnS

Zinc sulfide

zns

264

BeS^-

Beryllium monosulfide anion

bes-

265

BeS⁺

Beryllium monosulfide cation

bes+

266

AlO

Aluminum monoxide

alo

267

AlO^-

Aluminum monoxide anion

alo-

268

AlO⁺

aluminum monoxide cation

alo+

269

boron sulfide

270

BS^-

boron monosulfide anion

bs-

271

BS⁺

boron monosulfide cation

bs+

272

AlS

Aluminum sulfide

als

273

AlS^-

aluminum monosulfide anion

als-

274

AlS⁺

aluminum monosulfide cation

als+

275

BO⁺

boron monoxide cation

bo+

276

Carbon monoxide

277

carbon monosulfide

278

CS^-

carbon monosulfide anion

cs-

279

CS⁺

carbon monosulfide cation

cs+

280

SiO

Silicon monoxide

sio

281

SiO^-

silicon monoxide anion

sio-

282

SiO⁺

silicon monoxide cation

sio+

283

SiS

silicon monosulfide

sis

284

SiS^-

silicon monosulfide anion

sis-

285

SiS⁺

silicon monosulfide cation

sis+

286

CSe

Carbon monoselenide

cse

287

CSe^-

Carbon monoselenide anion

cse-

288

CSe⁺

Carbon monoselenide cation

cse+

289

GeO

Germanium monoxide

geo

290

GeS

Germanium monosulfide

ges

291

SiSe

Silicon Monoselenide

sise

292

GeSe

Germanium monoselenide

gese

293

NO⁺

nitric oxide cation

no+

294

NS⁺

nitrogen sulfide cation

ns+

295

PO^-

phosphorus monoxide anion

po-

296

PO⁺

phosphorus monoxide cation

po+

297

PS^-

phosphorus monosulfide anion

ps-

298

PS⁺

phosphorus monosulfide cation

ps+

299

O₂^--

dioxygen dianion

o2--

300

SO^-

sulfur monoxide anion

so-

301

S₂^-

sulfur diatomic anion

s2-

302

S₂⁺

sulfur diatomic cation

s2+

303

SeO^-

selenium monoxide anion

seo-

304

SeO⁺

selenium monoxide cation

seo+

305

SeS

Selenium monosulfide

ses

306

SeS^-

selenium monosulfide anion

ses-

307

SeS⁺

selenium monosulfide cation

ses+

308

TeO

Tellurium monoxide

teo

309

Se₂^-

selenium diatomic anion

se2-

310

Se₂⁺

selenium diatomic cation

se2+

311

Te₂

Tellurium diatomic

te2

312

LiOH

lithium hydroxide

lioh

313

NaOH

sodium hydroxide

naoh

314

KOH

Potassium hydroxide

koh

315

MgOH

magnesium hydroxide

mgoh

316

CaOH

Calcium monohydroxide

caoh

317

HBO

Boron hydride oxide

hbo

318

HBS

hydrogen boron sulfide

hbs

319

COH⁺

Carbon Monoxide, protonated

coh+

320

HCS

Thioformyl radical

hcs

321

HCS^-

Thioformyl anion

hcs-

322

HNS

Sulfur imide

hns

323

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

324

H₂CO

Formaldehyde

h2co

325

HOCH

hydroxycarbene

hoch

326

H₂CS

Thioformaldehyde

h2cs

327

H₂CSe

Selenoformaldehyde

h2cse

328

H₂O₂

Hydrogen peroxide

h2o2

329

H₂OO

water oxide

h2oo

330

HOSH

hydrogen thioperoxide

hosh

331

H₂S₂

Disulfane

h2s2

332

H₂Se₂

hydrogen diselenide

h2se2

333

CH₂OH⁺

hydroxymethyl cation

ch2oh+

334

CH₃O

Methoxy radical

ch3o

335

CH₃O^-

methoxy anion

ch3o-

336

CH₃S

thiomethoxy

ch3s

337

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

338

NH₂OH

hydroxylamine

nh2oh

339

NH₃O

Ammonia Oxide

nh3o

340

H₂POH

Phosphinous acid

h2poh

341

H₃PO

Phosphine oxide

h3po

342

NH₂SH

Thiohydroxylamine

nh2sh

343

NH₃S

sulfidoazane

nh3s

344

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

345

CH₃OH

Methyl alcohol

ch3oh

346

CH₃SH

Methanethiol

ch3sh

347

SiH₃OH

silanol

sih3oh

348

CH₃SeH

Methane selenol

ch3seh

349

H₂OH₂O

water dimer

h2oh2o

350

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

351

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

352

H₂ONH₃

Water Ammonia Dimer

h2onh3

353

H₅O₂⁺

Dihydroxonium ion

h5o2+

354

LiF

lithium fluoride

lif

355

LiCl

lithium chloride

licl

356

LiCl^-

lithium chloride anion

licl-

357

LiCl⁺

lithium chloride cation

licl+

358

NaF

sodium fluoride

naf

359

NaF^-

sodium fluoride anion

naf-

360

Potassium Fluoride

361

NaCl

Sodium Chloride

nacl

362

NaCl^-

sodium chloride anion

nacl-

363

NaCl⁺

sodium chloride cation

nacl+

364

KCl

Potassium Chloride

kcl

365

CuF

Copper monofluoride

cuf

366

LiBr

Lithium Bromide

libr

367

LiBr^-

lithium bromide anion

libr-

368

LiBr⁺

lithium bromide cation

libr+

369

CuCl

Copper monochloride

cucl

370

NaBr

Sodium Bromide

nabr

371

NaBr^-

sodium bromide anion

nabr-

372

NaBr⁺

sodium bromide cation

nabr+

373

KBr

Potassium Bromide

kbr

374

LiI

Lithium Iodide

lii

375

NaI

Sodium Iodide

nai

376

Potassium Iodide

377

BeF

Beryllium monofluoride

bef

378

BeCl

beryllium monochloride

becl

379

MgF

Magnesium monofluoride

mgf

380

MgF^-

magnesium fluoride anion

mgf-

381

MgF⁺

magnesium fluoride cation

mgf+

382

CaF

Calcium monofluoride

caf

383

MgCl

magnesium monochloride

mgcl

384

MgCl^-

magnesium monochloride anion

mgcl-

385

MgCl⁺

magnesium monochloride cation

mgcl+

386

ZnF^-

Zinc monofluoride anion

znf-

387

ZnF⁺

Zinc monofluoride cation

znf+

388

BeCl^-

beryllium monochloride anion

becl-

389

BeCl⁺

beryllium monochloride cation

becl+

390

Boron monofluoride

391

BF^-

Boron monofluoride anion

bf-

392

BF⁺

Boron monofluoride cation

bf+

393

AlF

Aluminum monofluoride

alf

394

AlF^-

Aluminum monofluoride anion

alf-

395

AlF⁺

Aluminum monofluoride cation

alf+

396

BCl

boron monochloride

bcl

397

BCl^-

boron monochloride anion

bcl-

398

BCl⁺

boron monochloride cation

bcl+

399

AlCl

Aluminum monochloride

alcl

400

AlCl^-

aluminum monochloride anion

alcl-

401

AlCl⁺

aluminum monochloride cation

alcl+

402

ScF

Scandium monofluoride

scf

403

BBr

Boron monobromide

bbr

404

AlBr

Aluminum monobromide

albr

405

AlI

Aluminum monoiodide

ali

406

GaBr

Gallium monobromide

gabr

407

CF^-

carbon monofluoride anion

cf-

408

CF⁺

carbon monofluoride cation

cf+

409

CCl

carbon monochloride

ccl

410

CCl^-

carbon monochloride anion

ccl-

411

CCl⁺

carbon monochloride cation

ccl+

412

SiF⁺

silicon monofluoride cation

sif+

413

SiCl^-

silicon monochloride anion

sicl-

414

SiCl⁺

silicon monochloride cation

sicl+

415

GeF⁺

Germanium monofluoride cation

gef+

416

GeCl⁺

Germanium monochloride cation

gecl+

417

nitrogen fluoride

418

NF^-

nitrogen monofluorine anion

nf-

419

NF⁺

nitrogen monofluoirde cation

nf+

420

phosphorus monofluoride

421

PF^-

phosphorus monofluoride anion

pf-

422

PF⁺

phosphorus monofluoride cation

pf+

423

PCl

phosphorus chloride

pcl

424

PCl^-

phosphorus monochloride anion

pcl-

425

PCl⁺

phosphorus monochloride cation

pcl+

426

SbF

Antimony monofluoride

sbf

427

SbCl

Antimony monochloride

sbcl

428

FO^-

flourine oxide anion

fo-

429

FO⁺

fluorine monoxide cation

fo+

430

ClO^-

chlorine monoxide anion

clo-

431

SF^-

sulfur monofluoride anion

sf-

432

SCl^-

sulfur monochloride anion

scl-

433

BrO^-

Bromine monoxide anion

bro-

434

Iodine monoxide

435

BrCl

Bromine monochloride

brcl

436

F₂

Fluorine diatomic

437

ClF

Chlorine monofluoride

clf

438

ClF^-

clorine monofluoride anion

clf-

439

Cl₂

Chlorine diatomic

cl2

440

BrF

Bromine monofluoride

brf

441

BrF^-

bromine fluoride anion

brf-

442

BrF⁺

bromine fluoride cation

brf+

443

BrCl^-

bromine chloride anion

brcl-

444

BrCl⁺

bromine chloride cation

brcl+

445

Iodine monofluoride

446

Br₂

Bromine diatomic

br2

447

ICl

Iodine monochloride

icl

448

IBr

Iodine monobromide

ibr

449

I₂

Iodine diatomic

450

I₂⁺

Iodine diatomic cation

i2+

451

HCF

Fluoromethylene

hcf

452

HCCl

Chloromethylene

hccl

453

HSiF

fluorosilylene

hsif

454

HSiCl

Chlorosilylene

hsicl

455

HSiBr

monobromosilylene

hsibr

456

CHBr

bromomethylene

chbr

457

HOF

Hypofluorous acid

hfo

458

DOCl

Hypochlorous acid-d

docl

459

HOCl

hypochlorous acid

hocl

460

HOBr

Hypobromous acid

hobr

461

HOI

Hypoiodous acid

hoi

462

F₂H⁺

Fluorine, protonated

f2h+

463

FHF

Hydrogen difluoride

fhf

464

FHF^-

Hydrogen difluoride anion

fhf-

465

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

466

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

467

Cl₂H⁺

Chlorine, protonated

cl2h+

468

CH₂F⁺

fluoromethyl cation

ch2f+

469

CH₂Cl⁺

chloromethyl cation

ch2cl+

470

NH₂F

monofluoroamine

nh2f

471

NH₂Cl

chloramine

nh2cl

472

H₂F₂

Hydrogen fluoride dimer

h2f2

473

CD₃F

methylfluoride-d3

cd3f

474

CH₃F

Methyl fluoride

ch3f

475

CD₃Cl

methyl chloride d3

cd3cl

476

CH₃Cl

Methyl chloride

ch3cl

477

SiH₃F

monofluorosilane

sih3f

478

SiH₃Cl

chlorosilane

sih3cl

479

GeH₃F

monofluorogermane

geh3f

480

GeH₃Cl

monochlorogermane

geh3cl

481

SiH₃Br

bromosilane

sih3br

482

CH₃I

methyl iodide

ch3i

483

SiH₃I

Silyl Iodide

sih3i

484

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

485

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

486

NH₄Cl

Ammonium chloride

nh4cl

487

LiNe⁺

Lithium Neon cation

line+

488

Ne₂

Neon diatomic

ne2

489

Ar₂

Argon diatomic

ar2

490

Li₃⁺

Lithium trimer cation

li3+

491

C₃⁺

carbon trimer cation

c3+

492

SiC₂

Silicon dicarbide

sic2

493

C₃H₃

Propargyl radical

propargyl

494

C₃H₄

cyclopropene

cprop

495

CH₂CCH₂

allene

496

CH₃CCH

propyne

497

C₃H₅⁺

Allyl cation

allyl+

498

Zn(CH₃)₂

dimethyl zinc

dmz

499

C₃H₆

Cyclopropane

c3h6

500

CH₂CHCH₃

Propene

propene

501

C₃H₇⁺

cyclopropane, protonated

c3h7+

502

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

503

C₃H₈

Propane

propane

504

SiH₂(CH₃)₂

dimethylsilane

dms

505

Si₃H₈

trisilane

si3h8

506

NaCN

Sodium Cyanide

nacn

507

CuCN

Copper cyanide

cucn

508

AlCN

Aluminum monocyanide

alcn

509

AlNC

Aluminum isocyanide

alnc

510

CN₂

3H-Diazirin-3-ylidene

cn2

511

N₃^-

azide anion

n3-

512

HCNN

diazomethyl radical

hcnn

513

HNCNH

diiminomethane

hncnh

514

CH₂N₂

diazirine

ch2n2

515

CH₂NN

diazomethane

ch2nn

516

NH₂CN

cyanamide

517

HNNNH⁺

1,2-Triazadienium

n2h3+

518

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

519

CH₃CN

Acetonitrile

ch3cn

520

CH₃NC

methyl isocyanide

ch3nc

521

CHNCH₂

2H-Azirine

c157164

522

CHNHCH

1H-Azirine

chnhch

523

H₂CCNH

Ethenimine

ch2cnh

524

H₂CNCH

methyleneaminomethylene

ch2nch

525

HCCNH₂

Ethynamine

hccnh2

526

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

527

NCNH₃⁺

Cyanamide, protonated

ncnh3+

528

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

529

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

530

NHCHNH₂

aminomethanimine

cn2h4

531

C₂H₅N

Aziridine

c2h5n

532

CH₂CHNH₂

aminoethene

533

CH₂NCH₃

N-methylmethanimine

nmm

534

CH₃CHNH

ethanimine

535

NH₂BHNH₂

diaminoborane

nh2bhnh2

536

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

537

C₂H₆N⁺

aziridine, protonated

c2h6n+

538

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

539

CH₃CH₂NH₂

Ethylamine

etam

540

CH₃NHCH₃

Dimethylamine

ch3nhch3

541

CH₃PHCH₃

dimethylphosphine

ch3phch3

542

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

543

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

544

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

545

Li₂O

dilithium oxide

li2o

546

Li₂S

dilithium sulfide

li2s

547

Na₂O

disodium monoxide

na2o

548

Na₂S

Sodium sulfide

na2s

549

CNO^-

fulminate

cno-

550

NCO^-

cyanate

nco-

551

SCN^-

thiocyanide anion

scn-

552

BO₂

Boron dioxide

bo2

553

BO₂^-

Boron dioxide anion

bo2-

554

N₂O

Nitrous oxide

n2o

555

N₂O⁺

Nitrous oxide cation

n2o+

556

NNS

Nitrogen sulfide

nns

557

PPO

Phosphorus oxide phosphide

ppo

558

CO₂

Carbon dioxide

co2

559

OCS

Carbonyl sulfide

cos

560

SiO₂

silicon dioxide

sio2

561

CS₂

Carbon disulfide

cs2

562

CS₂⁺

Carbon disulfide cation

cs2+

563

TiO₂

Titanium dioxide

tio2

564

SiS₂

Silicon disulfide

sis2

565

GeO₂

Germanium dioxide

geo2

566

OCSe

Carbonyl selenide

ocse

567

SCSe

Carbon sulfide selenide

scse

568

GeS₂

Germanium disulfide

ges2

569

CSe₂

Carbon diselenide

cse2

570

SCTe

Carbon sulfide Telluride

scte

571

PO₂

Phosphorus dioxide

po2

572

PO₂^-

Phosphorus dioxide anion

po2-

573

O₃

Ozone

574

SSO

Disulfur monoxide

sso

575

S₃

Sulfur trimer

576

SeO₂

Selenium dioxide

seo2

577

TeO₂

Tellurium Dioxide

teo2

578

CS₂H⁺

Carbon disulfide, protonated

cs2h+

579

HCNO

fulminic acid

hcno

580

HNCO

Isocyanic acid

hnco

581

HOCN

cyanic acid

hocn

582

HNCS

Isothiocyanic acid

hncs

583

HSCN

thiocyanic acid

hscn

584

HCO₂^-

formate anion

hco2-

585

HNNO

nitrosoazane

hnno

586

HNNO⁺

Nitrous oxide, N-protonated

hnno+

587

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

588

HNO₂

Nitrous acid

hno2

589

HNO₂⁺

nitrous acid cation

hno2+

590

O₃H⁺

protonated ozone

o3h+

591

SO₂H⁺

protonated sulfur dioxide

so2h+

592

C₂H₂O

Oxirene

oxirene

593

CH₂CO

Ketene

ch2co

594

HCCOH

ethynol

hccoh

595

CH₂CS

Thioketene

ch2cs

596

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

597

NH₂NO

Nitrosamide

nh2no

598

CH₂O₂

Dioxirane

diox

599

H₂COO

Dioxymethyl radical

h2coo

600

H₂COO⁺

dioxymethyl cation

h2coo+

601

HCOOH

Formic acid

ch2o2

602

H₂O₃

Hydrogen trioxide

h2o3

603

HSSSH

trisulfane

hsssh

604

NaOCH₃

Sodium methoxide

naoch3

605

CH₂BOH

hydroxy(methylene)borane

ch2boh

606

BH₃CO

Borane carbonyl

bh3co

607

CH₃BO

Borane, methyloxo-

ch3bo

608

CH₂COH⁺

ketene, protonated

ch2coh+

609

CH₃CO

Acetyl radical

ch3co

610

CH₃CO⁺

acetyl cation

ch3co+

611

CH₂NOH

formaldoxime

ch2noh

612

CH₃NO

nitrosomethane

ch3no

613

CHONH₂

formamide

614

CNOH₃

1,2-oxaziridine

cnoh3

615

HOCHNH

hydroxymethylimine

hochnh

616

CHSNH₂

thioformamide

chsnh2

617

NHCHSH

Methanimidothioic acid

nhchsh

618

CH₃OO

methylperoxy radical

ch3oo

619

CH₃OO^-

methylperoxy anion

ch3oo-

620

C₂H₄O

Ethylene oxide

c2h4o

621

CH₂CHOH

ethenol

ch2choh

622

CH₃CHO

Acetaldehyde

ch3cho

623

C₂H₄S

Thiirane

thiirane

624

CH₂CHSH

Ethenethiol

ch2chsh

625

CH₃CHS

Thioacetaldehyde

ch3chs

626

H₂CONH₂⁺

protonated formamide

h2conh2+

627

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

628

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

629

CH₂(OH)₂

methanediol

ch2o2h2

630

CH₃OOH

Methyl peroxide

ch3ooh

631

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

632

HSCH₂SH

Methanedithiol

ch4s2

633

H₂OH₂CO

water formaldehyde dimer

h2oh2co

634

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

635

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

636

NH₂CH₂OH

aminomethanol

nh2ch2oh

637

CH₃CH₂OH

Ethanol

etoh

638

CH₃OCH₃

Dimethyl ether

meome

639

CH₃CH₂SH

ethanethiol

etsh

640

CH₃SCH₃

Dimethyl sulfide

mesme

641

CH₃SeCH₃

dimethylselenide

dmse

642

CH₃OHH₂O

methanol water dimer

ch3ohh2o

643

H₂OCH₃OH

water methanol dimer

h2och3oh

644

CNF

iso cyanogen fluoride

cnf

645

FCN

Cyanogen fluoride

fcn

646

ClCN

chlorocyanogen

clcn

647

BrCN

Cyanogen bromide

brcn

648

ICN

Cyanogen iodide

icn

649

FBO

Boron monofluoride monoxide

fbo

650

BeF₂

Beryllium fluoride

bef2

651

MgF₂

Magnesium fluoride

mgf2

652

BeCl₂

Beryllium chloride

becl2

653

MgCl₂

Magnesium dichloride

mgcl2

654

CaCl₂

Calcium Chloride

cacl2

655

BeBr₂

Beryllium bromide

bebr2

656

CaBr₂

Calcium dibromide

cabr2

657

CaF₂

Calcium difluoride

caf2

658

FCO⁺

Carbonyl fluoride cation

fco+

659

FNO

Nitrosyl fluoride

fno

660

ClNO

Nitrosyl chloride

clno

661

FNS

Thionitrosyl fluoride

fns

662

FSN

Thiazyl fluoride

fsn

663

OPCl

Phosphorus oxychloride

opcl

664

BrNO

Nitrosyl bromide

brno

665

INO

Nitrosyl iodide

ino

666

CF₂

Difluoromethylene

cf2

667

CFCl

chlorofluoromethylene

cfcl

668

CCl₂

dichloromethylene

ccl2

669

SiCl₂

Dichlorosilylene

sicl2

670

GeF₂

Germanium difluoride

gef2

671

GeCl₂

Germanium dichloride

gecl2

672

CBr₂

dibromomethylene

cbr2

673

FOO

Dioxygen monofluoride radical

foo

674

ClOO

chloroperoxy radical

cloo

675

ClS₂

Sulfur chloride

cls2

676

NF₂

Difluoroamino radical

nf2

677

PF₂⁺

Phosphorus difluoride cation

pf2+

678

FClO

chlorosyl fluoride

fclo

679

F₂O

Difluorine monoxide

f2o

680

ClOF

Chlorine hypofluorite

clof

681

SF₂

sulfur difluoride

sf2

682

Cl₂O

Dichlorine monoxide

cl2o

683

SCl₂

Sulfur dichloride

scl2

684

SeF₂

Selenium difluoride

sef2

685

BrOCl

Bromine hypochlorite

brocl

686

SeCl₂

Selenium Dichloride

secl2

687

SBr₂

Sulfur dibromide

sbr2

688

SeBr₂

Selenium dibromide

sebr2

689

BrOBr

Bromine oxide

brobr

690

F₃^-

trifluoride anion

f3-

691

Cl₃^-

trichloride anion

cl3-

692

Br₃^-

tribromide anion

br3-

693

I₃^-

triiodide

i3-

694

SFCl

Sulfur chloride fluoride

sfcl

695

HCCF

Fluoroacetylene

hccf

696

HCCCl

Chloroacetylene

hcccl

697

HCCBr

bromoacetylene

hccbr

698

HFCO

formyl fluoride

hfco

699

BHF₂

Difluoroborane

bhf2

700

BHCl₂

Borane, dichloro-

bhcl2

701

CHF₂⁺

difluoromethyl cation

chf2+

702

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

703

CHCl₂⁺

dichloromethyl cation

chcl2+

704

HOClO

Chlorous acid

hoclo

705

NHF₂

difluoramine

nhf2

706

NHCl₂

dichloroamine

nhcl2

707

CH₂F₂

Methane, difluoro-

ch2f2

708

CH₂FCl

fluorochloromethane

ch2fcl

709

SiH₂F₂

difluorosilane

sih2f2

710

CH₂Cl₂

Methylene chloride

ch2cl2

711

CH₂BrF

Methane, bromofluoro-

ch2fbr

712

CH₂BrCl

Methane, bromochloro-

ch2clbr

713

CH₂FI

fluoroiodomethane

ch2fi

714

CH₂Br₂

dibromomethane

ch2br2

715

CH₂ClI

chloroiodomethane

ch2cli

716

CH₂BrI

bromoiodomethane

ch2bri

717

CH₂I₂

Diiodomethane

ch2i2

718

SiH₂Cl₂

dichlorosilane

sih2cl2

719

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

720

CH₂CHF⁺

fluoroethene cation

ch2chf+

721

C₂H₃Cl

Ethene, chloro-

ch2chcl

722

C₂H₃Br

vinyl bromide

c2h3br

723

C₂H₃I

Vinyl iodide

c2h3i

724

CH₂FOH

fluoromethanol

ch2foh

725

C₂H₅F

fluoroethane

c2h5f

726

CH₃CH₂Cl

Ethyl chloride

c2h5cl

727

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

728

C₂H₅Br

Ethyl bromide

etbr

729

C₂H₅I

Ethyl iodide

c2h5i

730

KrF₂

Krypton difluoride

krf2

731

XeF₂

Xenon difluoride

xef2

732

B₄H₁₀

Tetraborane(10)

b4h10

733

C₄⁺

Carbon tetramer cation

c4+

734

C₄H₂

Diacetylene

c4h2

735

C₂H₃CCH

1-Buten-3-yne

c2h3cch

736

C₄H₄

cyclobutadiene

cbd

737

C₄H₄

Tetrahedrane

c4h4

738

H₂CCCCH₂

Butatriene

h2cccch2

739

C₄H₆

1-Methylcyclopropene

c3100047

740

C₄H₆

Cyclobutene

c822355

741

C₄H₆

Methylenecyclopropane

c6142730

742

CH₂CCHCH₃

1,2-Butadiene

butad12

743

CH₂CHCHCH₂

1,3-Butadiene

c106990

744

CH₃CCCH₃

2-Butyne

c503173

745

CHCCH₂CH₃

1-Butyne

c107006

746

C₄H₈

methylcyclopropane

mcp

747

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

748

CH₂CHCH₂CH₃

1-Butene

bute1

749

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

750

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

751

B(CH₃)₃

trimethylborane

bme3

752

Al(CH₃)₃

trimethyl aluminum

tma

753

C(CH₃)₃

Tert-butyl radical

tbutyl

754

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

755

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

756

CH₃CH(CH₃)CH₃

Isobutane

isobutane

757

CH₃CH₂CH₂CH₃

Butane

butane

758

SiH(CH₃)₃

trimethylsilane

trimsi

759

Li₃N

trilithium nitride

li3n

760

C₂N₂

Cyanogen

c2n2

761

P₄

Phosphorus tetramer

762

As₄

Arsenic tetramer

as4

763

HCCCN

Cyanoacetylene

hcccn

764

H₂CNCN

cyanamide, methylene

ch2ncn

765

HNCCNH

Ethenediimine

hnccnh

766

C₃H₃N

acrylonitrile

ch2chcn

767

CH₃N₃

methyl azide

ch3n3

768

NH₂CCNH₂

Diaminoacetylene

daa

769

NH₂CH₂CN

Aminoacetonitrile

aan

770

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

771

C₂H₅CN

ethyl cyanide

c2h5cn

772

CH₅N₃

Guanidine

guanidine

773

C₄H₆

Bicyclo[1.1.0]butane

c157335

774

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

775

H₂NCHCHNH₂

diaminoethylene

dae

776

CH₆N₃⁺

guanidinium

ch6n3+

777

C₃H₇N

Cyclopropylamine

cpram

778

CH₇N₃

triaminomethane

tam

779

C₃H₇N

Azetidine

azet

780

C₄H₈

cyclobutane

cbutane

781

C₂H₈N₂

Ethylenediamine

ethdiam

782

CH₃NHNHCH₃

dimethyl hydrazine

dmh

783

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

784

N(CH₃)₃

Trimethylamine

trimeam

785

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

786

P(CH₃)₃

trimethylphosphine

tmp

787

N(SiH₃)₃

trisilylamine

tsa

788

As(CH₃)₃

trimethyl arsine

tmas

789

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

790

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

791

Li₂O₂

dilithium dioxide

li2o2

792

Na₂O₂

disodium dioxide

na2o2

793

K₂O₂

dipotassium dioxide

k2o2

794

C₃O

Tricarbon monoxide

c3o

795

B₂O₂

Diboron dioxide

b2o2

796

ONNO

NO dimer

onno

797

S₂N₂

Disulfur dinitride

s2n2

798

CO₃

Carbon trioxide

co3

799

CO₃^--

carbonate

co3--

800

CS₃^--

Carbonotrithioate

cs3--

801

NO₃

Nitrogen trioxide

no3

802

NO₃^-

nitrate anion

no3-

803

SO₃

Sulfur trioxide

so3

804

SO₃^--

Sulfate dianion

so3--

805

SeO₃

selenium trioxide

seo3

806

S₄

Sulfur tetramer

807

TeO₃

Tellurium trioxide

teo3

808

HNO₃

Nitric acid

hno3

809

NH₂NO₂

nitramide

nh2no2

810

C₂H₂CO

cyclopropenone

c2h2co

811

C₃H₂O

Propadienal

c3h2o

812

HCCCHO

2-propynal

hcccho

813

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

814

H₂CO₃

Carbonic acid

h2co3

815

H₂CS₃

thiocarbonic acid

h2cs3

816

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

817

H₂SO₃

Sulfurous acid

h2so3

818

C₂H₃NO

Nitrosoethylene

c2h3no

819

CH₃NCO

methylisocyante

ch3nco

820

HOCH₂CN

cyanomethanol

hoch2cn

821

CH₃COO^-

acetate anion

ch3coo-

822

CH₃NO₂

Methane, nitro-

ch3no2

823

CH₃ONO

Methyl nitrite

ch3ono

824

NH₂COOH

Carbamic acid

nh2cooh

825

H₃BO₃

Boric acid

h3bo3

826

H₃AlO₃

Aluminum hydroxide

h3alo3

827

H₃CO₃⁺

carbonic acid, protonated

h3co3+

828

C₃H₄O

2-Propyn-1-ol

c107197

829

C₃H₄O

allenol

c9000071

830

C₃H₄O

Cyclopropanone

cpone

831

C₃H₄O

Methylketene

c6004440

832

CH₂CHCHO

Acrolein

c3h4o

833

NH₂CONH₂

Urea

urea

834

NH₂CONH₂⁺

Urea cation

urea+

835

NH₂CSNH₂

Thiourea

thiourea

836

C₂H₄O₂

1,3-dioxetane

c2h4o2

837

CH₃COOH

Acetic acid

ch3cooh

838

CH₃OCHO

methyl formate

ch3ocho

839

CHOCH₂OH

hydroxy acetaldehyde

haa

840

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

841

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

842

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

843

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

844

HCOOHH₂O

Formic acid water dimer

hcoohh2o

845

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

846

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

847

CH₃C(OH)=NH

Ethaninidic acid

eia

848

CH₃CHNOH

Acetaldoxime

acetaldoxime

849

CH₃CONH₂

Acetamide

acetamide

850

HCONHCH₃

N-methylformamide

nmfa

851

CH₃CSNH₂

Ethanethioamide

ch3csnh2

852

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

853

H₂NCOHNH₂⁺

urea, protonated

ureah+

854

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

855

C₃H₅OH

Cyclopropanol

cproh

856

C₃H₆O

2-Propen-1-ol

c107186

857

C₃H₆O

Acetone enol

enol

858

C₃H₆O

Oxetane

oxetane

859

C₃H₆O

Propylene oxide

prox

860

CH₃CH₂CHO

Propanal

propanal

861

CH₃COCH₃

Acetone

acetone

862

C₃H₆S

Thietane

thietane

863

C₃H₆S

Thiirane, methyl-

methiirane

864

CH₃CSCH₃

Thioacetone

ch3csch3

865

C₂H₆O₂

1,2-Ethanediol

ethdiol

866

CH₃OOCH₃

dimethylperoxide

dmp

867

CH₃SOCH₃

Dimethyl sulfoxide

dmso

868

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

869

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

870

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

871

HOCH₂CH₂NH₂

monoethanolamine

mea

872

C₃H₇OH

1-Propanol

proh

873

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

874

CH₃OC₂H₅

Ethane, methoxy-

etome

875

C₃H₇SH

1-Propanethiol

prsh

876

CH₃CHSHCH₃

2-Propanethiol

isoprsh

877

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

878

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

879

Li₂F₂

Lithium fluoride dimer

li2f2

880

Na₂F₂

Sodium Fluoride Dimer

na2f2

881

Na₂Cl₂

Disodium dichloride

na2cl2

882

C₂F₂

difluoroacetylene

c2f2

883

C₂Cl₂

dichloroacetylene

c2cl2

884

FNO₂

Nitryl fluoride

fno2

885

FONO

Nitrosyl hypofluorite

fono

886

ClNO₂

Nitryl chloride

clno2

887

N₂F₂

(Z)-Difluorodiazene

n2f2_z

888

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

889

CF₂O

Carbonic difluoride

f2co

890

CCl₂O

Phosgene

cl2co

891

Cl₂CS

Thiophosgene

cl2cs

892

BF₃

Borane, trifluoro-

bf3

893

AlF₃

Aluminum trifluoride

alf3

894

BClF₂

Chlorodifluoroborane

bclf2

895

AlF₂Cl

Aluminum chloride difluoride

alclf2

896

ScF₃

Scandium trifluoride

ScF3

897

AlFCl₂

Aluminum dichloride fluoride

alcl2f

898

BCl₃

Borane, trichloro-

bcl3

899

GaF₃

Gallium trifluoride

gaf3

900

AlCl₃

Aluminum trichloride

alcl3

901

GaCl₃

Gallium trichloride

gacl3

902

BBr₃

Boron tribromide

bbr3

903

AlBr₃

Aluminum Bromide

albr3

904

ClO₃

Chlorine trioxide

clo3

905

ClO₃^-

chlorate anion

clo3-

906

BrO₃^-

Bromate anion

bro3-

907

CF₃

Trifluoromethyl radical

cf3

908

CCl₃

Trichloromethyl radical

ccl3

909

SiCl₃

trichlorosilyl radical

sicl3

910

SiCl₃⁺

trichlorosilyl cation

sicl3+

911

FOOF

Perfluoroperoxide

foof

912

ClO₂F

Chloryl fluoride

clo2f

913

F₂SO

Thionyl Fluoride

f2so

914

ClOOCl

Dichlorine dioxide

cloocl

915

FSSF

Difluorodisulfane

fssf

916

S₂F₂

Thio-thionyl fluoride

s2f2

917

SOCl₂

thionyl chloride

socl2

918

SSCl₂

Thiothionyl chloride

sscl2

919

SeOCl₂

selenium oxychloride

seocl2

920

PF₃

Phosphorus trifluoride

pf3

921

NCl₃

nitrogen trichloride

ncl3

922

AsF₃

Arsenic trifluoride

asf3

923

PCl₃

Phosphorus trichloride

pcl3

924

SbF₃

Antimony Trifluoride

sbf3

925

AsCl₃

Arsenous trichloride

ascl3

926

SbCl₃

Antimony Trichloride

sbcl3

927

PBr₃

Phosphorus tribromide

pbr3

928

AsBr₃

Arsenic tribromide

asbr3

929

NI₃

Nitrogen triiodide

ni3

930

PI₃

Phosphorus triiodide

pi3

931

ClSSCl

Disulfur dichloride

s2cl2

932

ClF₃

Chlorine trifluoride

clf3

933

BrF₃

Bromine trifluoride

brf3

934

IF₃

iodone trifluoride

if3

935

HClO₃

Chloric Acid

hclo3

936

CHF₃

Methane, trifluoro-

chf3

937

CHF₂Cl

difluorochloromethane

chf2cl

938

SiHF₃

trifluorosilane

sihf3

939

CHFCl₂

fluorodichloromethane

chfcl2

940

CDCl₃

trichloromethane-d

cdcl3

941

CHCl₃

Chloroform

chcl3

942

CHBrF₂

Methane, bromodifluoro-

chbrf2

943

SiHCl₃

Trichlorosilane

sihcl3

944

CHFClBr

fluorochlorobromomethane

chfclbr

945

CHF₂I

difluoroiodomethane

chf2i

946

CHBr₂F

dibromofluoromethane

chbr2f

947

CHFClI

fluorochloroiodomethane

chfcli

948

CHCl₂I

dichloroiodomethane

chcl2i

949

CHBr₃

bromoform

chbr3

950

CHI₃

Iodoform

chi3

951

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

952

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

953

C₂H₂F₂

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

c2h2f2e

954

C₂H₂F₂

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

c2h2f2z

955

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

956

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

957

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

958

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

959

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

960

CHClCHCl

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

chclchcle

961

CHClCHCl

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

chclchclz

962

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

963

CHBrCHBr

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

chbrchbre

964

CHBrCHBr

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

chbrchbrz

965

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

966

CH₃COF

Acetyl fluoride

ch3cof

967

CH₃COCl

Acetyl Chloride

ch3cocl

968

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

969

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

970

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

971

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

972

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

973

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

974

CH₂CFCH₃

2-fluoropropene

2fpro

975

CH₂CHCH₂F

Allyl Fluoride

allylf

976

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

977

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

978

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

979

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

980

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

981

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

982

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

983

CH₂FCH₂CH₃

1-Fluoropropane

prf1

984

CH₃CHFCH₃

2-Fluoropropane

prf2

985

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

986

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

987

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

988

B₅H₉

pentaborane9

b5h9

989

C₅H₄

pentatetraene

ptrene

990

C₅H₅^-

cylopentadienyl anion

c5h5-

991

C₅H₆

1,3-Cyclopentadiene

c542927

992

C₅H₆

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

c78808

993

C₅H₆

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

c2004695

994

C₅H₆

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

c1574409

995

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

996

C₅H₆

Cyclopropylacetylene

c6746947

997

C₅H₆

Propellane

propellane

998

C₅H₇

1,3-pentadienyl radical

pdyl

999

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

1000

C₅H₈

1,2-Pentadiene

c591957

1001

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

1002

C₅H₈

1,3-Pentadiene, (E)-

c2004708

1003

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

1004

C₅H₈

1,4-Pentadiene

c591935

1005

C₅H₈

1-pentyne

a1pentyne

1006

C₅H₈

2,3-Pentadiene

c591968

1007

C₅H₈

Bicyclo[1.1.1]pentane

bcp

1008

C₅H₈

Cyclobutane, methylene-

c1120565

1009

C₅H₈

Cyclopentene

c142290

1010

C₅H₈

Ethenylcyclopropane

c693867

1011

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

1012

C₅H₁₀

1-Butene, 2-methyl-

c563462

1013

C₅H₁₀

2-Butene, 2-methyl-

c513359

1014

C₅H₁₀

2-Pentene, (E)-

c646048

1015

C₅H₁₀

2-Pentene, (Z)-

c627203

1016

C₅H₁₀

Cyclopentane

c287923

1017

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

1018

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

1019

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

1020

C₅H₁₂

Butane, 2-methyl-

buta2

1021

C₅H₁₂

Pentane

pentane

1022

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1023

Si(CH₃)₄

tetramethylsilane

tms

1024

N₂O₃

Dinitrogen trioxide

n2o3

1025

C₃H₂N₂

Malononitrile

c3h2n2

1026

CH₂N₄

1H-Tetrazole

1htz

1027

C₃H₃N₂^-

imidizolyl anion

im-

1028

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1029

C₄H₄N^-

pyrrolide anion

c4h4n-

1030

C₃H₄N₂

1H-Pyrazole

1hpyraz

1031

C₃H₄N₂

2H-Imidazole

imid2h

1032

C₃H₄N₂

4H-Imidazole

imid4h

1033

C₄H₅N

(E)-2-Butenenitrile

c627269

1034

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1035

C₄H₅N

2H-pyrrole

pyrrole2

1036

C₄H₅N

3H-pyrrole

pyrrole3

1037

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1038

C₄H₅N

Pyrrole

pyrrole

1039

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1040

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1041

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1042

C₄H₆N⁺

pyrrole, protonated

ppyr

1043

C₃H₆N₂

3-Aminopropionitrile

c151188

1044

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1045

CH₃CH₂CH₂CN

Butanenitrile

c109740

1046

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1047

C₅H₈

Spiropentane

c157404

1048

C₄H₉N

Cyclobutylamine

cbam

1049

C₄H₉N

Pyrrolidine

pyrrolidine

1050

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1051

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1052

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1053

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1054

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1055

NH(C₂H₅)₂

diethylamine

dea

1056

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1057

C₃O₂

Carbon suboxide

c3o2

1058

B₂O₃

diboron trioxide

b2o3

1059

MgCO₃

Magnesium Carbonate

mgco3

1060

BeCO₃

Beryllium Carbonate

beco3

1061

CaCO₃

Calcium Carbonate

caco3

1062

ONONO

Nitrosyl nitrite

onono

1063

PO₄^---

phosphate

po4---

1064

SO₄^--

sulfate

so4--

1065

HOONO₂

peroxy nitric acid

hoono2

1066

HSO₄^-

bisulfate anion

hso4-

1067

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1068

C₃H₂O₂

Propiolic acid

c3h2o2

1069

CHOCOOH

oxo acetic acid

oaa

1070

CHOOCHO

diformyl ether

choocho

1071

H₂SO₄

Sulfuric acid

h2so4

1072

H₂SeO₄

Selenic acid

h2seo4

1073

C₃H₃NO

Isoxazole

isox

1074

C₃H₃NO

Oxazole

oxazole

1075

C₃H₃NS

Thiazole

thiazole

1076

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1077

CH₃NO₃

Methyl nitrate

ch3no3

1078

H₃PO₄

Phosphoric Acid

h3po4

1079

C₄H₄O

Furan

furan

1080

C₄H₄O⁺

Furan cation

furan+

1081

CH₃COCCH

3-butyn-2-one

c1423605

1082

C₄H₄S

Thiophene

furans

1083

C₄H₄Se

selenophene

c4h4se

1084

C₃H₄O₂

β–Propiolactone

beta

1085

C₃H₄O₂

2-Propenoic acid

propenoic2

1086

C₃H₄O₂

Methyl glyoxal

megly

1087

C₃H₄O₂

propanedial

1088

C₃H₄O₂

propenalol

1089

HOCHCCHOH

allenediol

aldiol

1090

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1091

C₂H₄O₃

trioxolane124

triox

1092

HOCH₂COOH

Hydroxyacetic acid

hac

1093

CH₂CHCONH₂

Acrylamide

c79061

1094

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1095

CH₅N₃S

Hydrazinecarbothioamide

c79196

1096

H₂NCH₂COOH

Glycine

glycine

1097

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1098

C₄H₆O

cis-2-butenal

butenal2c

1099

C₄H₆O

Cyclobutanone

cbutone

1100

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1101

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1102

CH₂CHOCHCH₂

Vinyl ether

vinylether

1103

CHOCHCHCH₃

2-Butenal

butenal2

1104

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1105

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1106

CH₂CHSCHCH₂

Divinyl sulfide

divis

1107

C₂H₆N₂O

Urea, methyl-

c598505

1108

C₃H₆O₂

1,3-Dioxolane

dioxolane

1109

CH₃CH₂COOH

Propanoic Acid

propanoic

1110

CH₃COOCH₃

methyl acetate

aame

1111

HCOOC₂H₅

Ethyl formate

faee

1112

C₂H₆O₂S

Dimethyl sulfone

c67710

1113

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1114

C₃H₇NO

dimethylformamide

dmf

1115

C₃H₇NO

Propanamide

propanam

1116

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1117

C₄H₈O

Cyclobutanol

c2919235

1118

C₄H₈O

Furan, tetrahydro-

thf

1119

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1120

CH₃COCH₂CH₃

2-Butanone

buta2one

1121

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1122

CHOCH₂CH₂CH₃

Butanal

butanal

1123

C₄H₈S

Thiophene, tetrahydro-

tht

1124

C₃H₈O₂

1,3-Propanediol

c504632

1125

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1126

C₃H₈O₂

Methane, dimethoxy-

c109875

1127

C₃H₈O₂

Propylene glycol

c57556

1128

C₃H₈S₂

1,3-Propanedithiol

c109808

1129

C₄H₁₀O

1-Butanol

butanol1

1130

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1131

C₄H₁₀O

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

butanol2

1132

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1133

C₄H₁₀O

Ethoxy ethane

etoet

1134

C₄H₁₀O

Methyl propyl ether

meopr

1135

C₄H₁₀O

Propane, 2-methoxy-

c598538

1136

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1137

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1138

C₂H₅SC₂H₅

Diethyl sulfide

etset

1139

C₄H₉SH

1-Butanethiol

bush

1140

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1141

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1142

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1143

FNO₃

Fluorine nitrate

fno3

1144

ClONO₂

Chlorine nitrate

clono2

1145

BrONO₂

Bromine nitrate

brono2

1146

TiCl₄

Titanium tetrachloride

ticl4

1147

ClO₄^-

perchlorate anion

clo4-

1148

BF₄^-

tetrafluoroboron anion

bf4-

1149

ClFO₃

Perchloryl fluoride

clfo3

1150

SO₂F₂

Sulfuryl fluoride

so2f2

1151

SO₂Cl₂

Sulfuryl chloride

so2cl2

1152

F₃NO

Nitrogen trifluoride oxide

f3no

1153

F₃PO

Phosphoryl fluoride

pf3o

1154

Cl₃PO

Phosphoryl chloride

pcl3o

1155

CF₄

Carbon tetrafluoride

cf4

1156

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1157

SiF₄

Silicon tetrafluoride

sif4

1158

CF₂Cl₂

difluorodichloromethane

cf2cl2

1159

TiF₄

Titanium tetrafluoride

tif4

1160

CFCl₃

Trichloromonofluoromethane

cfcl3

1161

CF₃Br

Bromotrifluoromethane

cf3br

1162

GeF₄

Germanium tetrafluoride

gef4

1163

CCl₄

Carbon tetrachloride

ccl4

1164

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1165

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1166

SiCl₄

Silane, tetrachloro-

sicl4

1167

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1168

CF₃I

trifluoroiodomethane

cf3i

1169

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1170

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1171

GeCl₄

Germanium Tetrachloride

gecl4

1172

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1173

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1174

CCl₃I

trichloroiodomethane

ccl3i

1175

CFBr₃

fluorotribromomethane

cfbr3

1176

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1177

CBr₃Cl

tribromochloromethane

cbr3cl

1178

CF₂I₂

difluorodiiodomethane

cf2i2

1179

CBr₄

Carbon tetrabromide

cbr4

1180

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1181

SiBr₄

Silicon tetrabromide

sibr4

1182

CBr₃I

tribromoiododmethane

cbr3i

1183

GeBr₄

Germanium tetrabromide

gebr4

1184

CI₄

tetraiodomethane

ci4

1185

SiI₄

silicon tetraiodide

sii4

1186

ClOF₃

Chlorine trifluoride oxide

clof3

1187

SF₄

Sulfur tetrafluoride

sf4

1188

SeF₄

Selenium tetrafluoride

sef4

1189

SCl₄

Sulfur tetrachloride

scl4

1190

C₂HF₃

Trifluoroethylene

c2hf3

1191

CHClCCl₂

Trichloroethylene

chclccl2

1192

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1193

HClO₄

perchloric acid

hclo4

1194

HSO₃F

Fluorosulfonic acid

hso3f

1195

CF₃OH

trifluoromethanol

cf3oh

1196

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

1197

CHClCCHCl

1,3-dichloroallene

chclcchcl

1198

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

1199

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1200

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1201

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1202

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1203

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1204

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1205

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1206

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1207

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1208

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1209

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1210

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1211

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1212

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1213

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1214

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1215

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1216

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1217

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1218

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1219

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1220

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1221

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1222

CH₃CClCHCH₃

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

bute2cl2e

1223

CH₃CClCHCH₃

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

bute2cl2z

1224

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1225

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1226

C₄H₉F

1-fluorobutane

butaf1

1227

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1228

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1229

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1230

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1231

XeF₄

Xenon tetrafluoride

xef4

1232

C₂H₂N₂O

Furazan

furazan

1233

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1234

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1235

C₆H₂

hexatriyne

c6h2

1236

C₆H₄

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

c6h4e

1237

C₆H₄

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

c6h4z

1238

C₆H₄

Benzyne

benzyne

1239

C₆H₅

phenyl

1240

C₆H₅^-

phenyl anion

phenyl-

1241

C₆H₆

Prismane

prismane

1242

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1243

C₆H₆

2,4-Hexadiyne

hexadiyne

1244

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1245

C₆H₆

Benzene

benzene

1246

C₆H₆

Benzvalene

1247

C₆H₆

Dewar Benzene

dewar

1248

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1249

C₆H₆

Trimethylenecycopropane

tmcp

1250

C₆H₆⁺

Benzene cation

c6h6+

1251

C₆H₇⁺

benzene, protonated

c6h7+

1252

C₆H₈

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

c821078

1253

C₆H₈

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

hexatri135

1254

C₆H₈

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

hetr234c

1255

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1256

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1257

C₆H₈

3-Methylenecyclopentene

c930267

1258

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1259

C₆H₈

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

c30830207

1260

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1261

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1262

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1263

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1264

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1265

C₆H₁₀

1,5-Hexadiene

c592427

1266

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1267

C₆H₁₀

1-Hexyne

hexyne1

1268

C₆H₁₀

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

hexdi24ee

1269

C₆H₁₀

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

hexdi24ez

1270

C₆H₁₀

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

hexdi24zz

1271

C₆H₁₀

2-Hexyne

c764352

1272

C₆H₁₀

3-Hexyne

hexyne3

1273

C₆H₁₀

cyclohexene

1274

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1275

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1276

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1277

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1278

C₆H₁₂

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

dmcb12t

1279

C₆H₁₂

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

dmcb13t

1280

C₆H₁₂

(E)-2-Hexene

e2hexene

1281

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1282

C₆H₁₂

(E)-hex-3-ene

e3hexene

1283

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1284

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1285

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1286

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1287

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1288

C₆H₁₂

3-methylenepentane

c760214

1289

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1290

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1291

C₆H₁₂

Cyclohexane

cyclohexane

1292

C₆H₁₂

Cyclopentane, methyl-

c96377

1293

C₆H₁₂

Ethylcyclobutane

c4806615

1294

C₆H₁₂

hex-1-ene

hexene1

1295

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1296

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1297

C₆H₁₄

Hexane

hexane

1298

C₆H₁₄

Pentane, 2-methyl-

penta2

1299

C₆H₁₄

Pentane, 3-methyl-

penta3

1300

C₄N₂

2-Butynedinitrile

c4n2

1301

N₃P₃

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

n3p3

1302

C₄H₂N₂

Fumaronitrile

c4h2n2

1303

C₂H₂N₄

sym-tetrazine

ttz

1304

C₃H₃N₃

1,3,5-Triazine

triazine135

1305

CH₃N₅

5-Aminotetrazole

c4418615

1306

C₄H₄N₂

1,3-Diazine

diazine13

1307

C₄H₄N₂

Pyrazine

pyrazine

1308

C₄H₄N₂

Pyridazine

pyridazine

1309

C₄H₄N₂

Succinonitrile

c110612

1310

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1311

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1312

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1313

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1314

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1315

C₅H₅N

Pyridine

pyridine

1316

B₃N₃H₆

borazine

1317

C₆H₆

Fulvene

fulvene

1318

C₅H₆N⁺

Pyridinium

c5h6n

1319

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1320

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1321

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1322

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1323

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1324

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1325

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1326

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1327

C₅H₉N

Pentanenitrile

c110598

1328

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1329

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1330

C₅H₁₁N

Cyclopentanamine

cypentam

1331

C₅H₁₁N

Piperidine

piper

1332

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1333

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1334

Li₂CO₃

Lithium Carbonate

li2co3

1335

Na₂CO₃

Sodium Carbonate

na2co3

1336

C₂O₄^--

oxalate anion

c2o4

1337

MgSO₄

Magnesium Sulfate

mgso4

1338

N₂O₄

Dinitrogen tetroxide

n2o4

1339

C₃H₂O₃

vinylene carbonate

vica

1340

C₂H₂O₄

Oxalic Acid

oxalic

1341

C₂H₃NO₃

Oxamic acid

oxamic

1342

C₄H₄O₂

2(5H)-Furanone

furanone

1343

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1344

C₂H₄N₂O₂

Oxalamide

oxalamide

1345

C₂H₄N₂S₂

Ethanedithioamide

c79403

1346

C₂H₄CO₃

Ethylene carbonate

etco3

1347

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1348

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1349

C₂H₄O₄

Formic acid dimer

fadimer

1350

C₄H₅NO

3-Methylisoxazole

isox3m

1351

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1352

C₄H₅NS

4-Methylthiazole

c693958

1353

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1354

C₅H₆O

2H-Pyran

pyran2

1355

C₅H₆O

2-methylfuran

furan2m

1356

C₅H₆O

3-Methylfuran

furan3m

1357

C₅H₆O

Pentadienal

pdal

1358

C₅H₆S

Thiophene, 2-methyl-

c554143

1359

C₅H₆S

Thiophene, 3-methyl-

c616444

1360

C₄H₆O₂

γ–Butyrolactone

c96480

1361

C₄H₆O₂

2,3-Butanedione

c431038

1362

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1363

C₄H₆O₂

Crotonic Acid

crot

1364

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1365

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1366

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1367

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1368

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1369

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1370

C₄H₆OS

Vinyl sulfoxide

c1115157

1371

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1372

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1373

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1374

C₃H₆O₃

1,3,5-Trioxane

trioxane

1375

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1376

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1377

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1378

C₄H₇NO

2-Pyrrolidinone

c616455

1379

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1380

C₄H₇NO

Methacrylamide

c79390

1381

C₄H₇NO

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

c1120645

1382

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1383

C₃H₇ONO

Propyl nitrite

prono

1384

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1385

CH₃CH(NH₂)COOH

Alanine

alanine

1386

CH₃NHCH₂COOH

Sarcosine

sarcosine

1387

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1388

NH₂COOC₂H₅

Urethane

urethane

1389

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1390

C₅H₈O

Cyclopentanone

c120923

1391

C₅H₈O

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

c1487156

1392

C₅H₈O

Methyl cyclopropyl ketone

c765435

1393

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1394

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1395

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1396

C₄H₈O₂

1,3-Dioxane

dioxan13

1397

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1398

C₄H₈O₂

1,4-Dioxane

dioxan14

1399

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1400

C₄H₈O₂

Ethyl acetate

c141786

1401

C₄H₈OS

s-Ethyl thioacetate

c625605

1402

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1403

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1404

C₄H₉NO

Butanamide

c541355

1405

C₄H₉NO

Propanamide, 2-methyl-

c563837

1406

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1407

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1408

C₅H₁₀O

2-methylbutyraldehyde

2meba

1409

C₅H₁₀O

2-Pentanone

mpk

1410

C₅H₁₀O

3-Pentanone

dek

1411

C₅H₁₀O

Cyclopentanol

c96413

1412

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1413

C₅H₁₀O

Pentanal

pal

1414

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1415

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1416

C₅H₁₀S

Cyclopentanethiol

c1679078

1417

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1418

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1419

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1420

C₄H₁₀O₂

1,3-Butanediol

budiol13

1421

C₄H₁₀O₂

1,4-Butanediol

budiol14

1422

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1423

C₄H₁₀OS

Diethyl sulfoxide

c70291

1424

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1425

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1426

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1427

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1428

C₅H₁₂O

1-Pentanol

pentanol1

1429

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1430

C₅H₁₂O

2-Pentanol

peol2

1431

C₅H₁₂O

3-Pentanol

pentan3ol

1432

C₅H₁₂O

Butane, 1-methoxy-

meobu

1433

C₅H₁₂O

Propane, 1-ethoxy-

proet

1434

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1435

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1436

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1437

C₅H₁₂S

1-Pentanethiol

c110667

1438

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1439

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1440

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1441

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1442

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1443

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1444

C₅H₁₂S

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

c6163640

1445

C₄F₂

difluorobutadiyne

c4f2

1446

ClCOClCO

Oxalyl chloride

oxcl

1447

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1448

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1449

B₂F₄

Diboron tetrafluoride

b2f4

1450

B₂Cl₄

Diboron tetrachloride

b2cl4

1451

C₂F₄

Tetrafluoroethylene

c2f4

1452

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1453

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1454

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1455

CFClCClF

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

cfclcclf

1456

CFClCFCl

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

cfclcfcl

1457

C₂FCl₃

fluorotrichloroethene

c2fcl3

1458

C₂Cl₄

Tetrachloroethylene

c2cl4

1459

C₂Br₄

tetrabromoethene

c2br4

1460

CF₃OF

Trifluoromethylhypofluorite

cf3of

1461

SiF₅^-

silicon pentafluoride anion

sif5-

1462

SOF₄

Sulfur tetrafluoride oxide

sof4

1463

PF₅

Phosphorus pentafluoride

pf5

1464

AsF₅

Arsenic pentafluoride

asf5

1465

PCl₅

Phosphorus pentachloride

pcl5

1466

SF₅⁺

pentafluoro sulfur cation

sf5+

1467

SbCl₅

Antimony pentachloride

sbcl5

1468

BrF₅

bromine pentafluoride

brf5

1469

ClF₅

chlorinepentafluoride

clf5

1470

IF₅

pentafluoroiodine

if5

1471

CF₃CHO

trifluoroacetaldehyde

cf3cho

1472

CHFClCHClF

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

chfclchclf

1473

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1474

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1475

CHFClCHFCl

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

chfclchfcl

1476

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1477

CHCl₂CHCl₂

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

chcl2chcl2

1478

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1479

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1480

CF₃COOH

trifluoroacetic acid

cf3cooh

1481

C₄H₃ClO

Furan, 2-chloro

fur2cl

1482

C₄H₃ClO

Furan,3-chloro

fur3cl

1483

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1484

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1485

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1486

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1487

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1488

C₄H₈Cl₂

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

c2211678

1489

C₄H₈Cl₂

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

c4028562

1490

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1491

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1492

C₄H₈O₂

Butanoic acid

bua

1493

C₆H₅CH₂

benzyl radical

benzyl

1494

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1495

C₆H₅CH₃

toluene

1496

C₇H₈

cycloheptatriene

cht

1497

C₇H₈

Norbornadiene

norbor

1498

C₇H₈

Quadricyclane

qucy

1499

C₇H₁₂

Norbornane

nor

1500

C₇H₁₄

cycloheptane

c7h14

1501

C₇H₁₆

2-methylhexane

2mhex

1502

C₇H₁₆

3-methylhexane

hex3m

1503

C₇H₁₆

heptane

1504

CH(CN)₃

tricyanomethane

mecn3

1505

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1506

C₆H₇N

2-Methylpyridine

1507

C₆H₅NH₂

aniline

1508

C₆H₁₃N

2-Methylpiperidine

pip2m

1509

C₆H₁₃N

cyclohexanamine

cham

1510

C₆H₁₅N

triethylamine

tea

1511

N₂O₅

Dinitrogen pentoxide

n2o5

1512

C₄H₂O₃

Maleic Anhydride

malan

1513

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1514

C₅H₄O₂

furfural

1515

C₅H₅NO

2(1H)-Pyridinone

c72762006

1516

C₅H₅NO

2(3H)-Pyridinone

c9000048

1517

C₅H₅NO

2(5H)-Pyridinone

c9000037

1518

C₅H₅NO

2-Pyridinol

c109104

1519

C₅H₅NO

3(2H)-Pyridinone

c9000004

1520

C₅H₅NO

3(4H)-Pyridinone

c9000026

1521

C₅H₅NO

3(6H)-Pyridinone

c9000015

1522

C₅H₅NO

3-Pyridinol

c109002

1523

C₅H₅NO

4(1H)-Pryidinone

c9000060

1524

C₅H₅NO

4(3H)-Pryidinone

c9000059

1525

C₅H₅NO

4-Pyridinol

c626642

1526

C₆H₅OH

phenol

1527

C₆H₆O

2,4-Cyclohexadienone

c24599573

1528

C₆H₆O

2,5-Cyclohexadienone

c5664335

1529

C₆H₅SH

Benzenethiol

phsh

1530

HO₂CCHNH₂CH₂OH

Serine

serine

1531

C₅H₈O₂

Acetylacetone

acac

1532

C₄H₈O₂S

Sulfolane

sulfolane

1533

C₇H₁₀

Norbornene

norbornene

1534

CH(C₂H₃)₃

trivinyl methane

tvm

1535

C₆H₁₀O

cyclohexanone

chexo

1536

C₆H₁₂O

hexanal

c6h12o

1537

C₆H₁₂O

Oxepane

oxepane

1538

C₃H₇OC₃H₇

di-n-propyl ether

propr

1539

F₂CCCF₂

tetrafluoroallene

pfa

1540

CF₃COO^-

trifluoro acetate anion

cf3coo-

1541

CF₃COF

trifluoroacetyl fluoride

cf3cof

1542

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1543

PF₆^-

Hexafluorophosphate ion

pf6-

1544

SF₆

Sulfur Hexafluoride

sf6

1545

SeF₆

Selenium hexafluoride

sef6

1546

SF₅Cl

sulfur chloropentafluoride

sf5cl

1547

CF₃CHF₂

pentafluoroethane

cf3chf2

1548

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1549

CF₃CHCl₂

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

cf3chcl2

1550

CHCl₂CClF₂

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

chcl2cclf2

1551

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1552

C₆H₅F

Fluorobenzene

bzf

1553

C₆H₅Cl

chlorobenzene

bzcl

1554

C₆H₅Br

bromobenzene

bzbr

1555

C₈H₆

Calicene

calicene

1556

C₆H₅CCH

phenylacetylene

phac

1557

C₈H₆

benzocyclobutadiene

bcbd

1558

C₈H₆

Pentalene

pentalene

1559

C₆H₅CHCH₂

Styrene

styrene

1560

C₈H₈

cubane

1561

C₈H₈

cyclooctatetraene

cot

1562

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1563

CH₃C₆H₄CH₃

meta-xylene

mxylene

1564

CH₃C₆H₄CH₃

paraxylene

pxylene

1565

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1566

C₈H₁₆

cyclooctane

cyclooct

1567

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1568

C₈H₁₈

Octane

c8h18

1569

C₆H₅CN

phenyl cyanide

phcn

1570

C₆H₁₂N₂

Triethylenediamine

ted

1571

C₄O₄^--

squarate dianion

c4o4--

1572

S₄N₄

Tetrasulfur tetranitride

s4n4

1573

S₈

Octasulfur

1574

C₆H₄O₂

parabenzoquinone

pbq

1575

C₄H₄N₂O₂

Uracil

uracil

1576

C₆H₅OCH₃

Anisole

anisole

1577

C₅H₉NO₂

Proline

proline

1578

C₆H₁₂O₂

Methyl pivalate

c598981

1579

C₆H₁₂O₂

Hexanoic acid

hexa

1580

C₄F₄

tetrafluorcyclobutadiene

c4f4

1581

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1582

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1583

CF₂ClCFCl₂

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

cf2clcfcl2

1584

CF₃CCl₃

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

cf3ccl3

1585

C₂F₆

hexafluoroethane

c2f6

1586

C₂Cl₆

hexachloroethane

c2cl6

1587

IF₇

Iodine heptafluoride

if7

1588

C₆H₄F₂

metadifluorobenzene

mdfb

1589

C₆H₄F₂

orthodifluorobenzene

odfb

1590

C₆H₄F₂

1,4-difluorobenzene

pdfb

1591

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1592

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1593

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1594

C₆H₅NO

nitrosobenzene

bzno

1595

C₉H₈

Indene

indene

1596

C₉H₈

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

snt

1597

C₉H₁₂

n-propyl benzene

prbz

1598

C₉H₂₀

Nonane

nonane

1599

C(CN)₄

tetracyanomethane

c5n4

1600

C₅H₄N₄

purine

1601

C₈H₇N

Indole

indole

1602

C₃H₃N₃O₃

cyanuric acid

cyanuric

1603

C₆H₅NO₂

Nitrobenzene

c6h5no2

1604

C₆H₅COOH

benzoic acid

benzo

1605

CH₃COC₆H₅

acetophenone

acph

1606

C₃Cl₃N₃

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

c3cl3n3

1607

C₃F₆

hexafluoropropene

c3f6

1608

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1609

C₈H₁₈O

1-Octanol

octanol

1610

C₁₀H₈

Azulene

azu

1611

C₁₀H₈

naphthalene

naph

1612

C₁₀H₁₀

bullvalene

bullv

1613

C₁₀H₁₆

adamantane

1614

C₆N₄

Tetracyanoethylene

tcne

1615

C₁₀H₂₂

Decane

decane

1616

C₄F₆

perfluorobutadiene

c4f6

1617

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1618

C₃F₈

perfluoropropane

c3f8

1619

Fe(CO)₅

Iron pentacarbonyl

ipc

1620

Fe(C₅H₅)₂

ferrocene

fecp2

1621

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1622

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1623

C₁₂H₈

Acenaphthylene

acenaph

1624

C₁₂H₈

biphenylene

biph

1625

C₁₂H₁₀

biphenyl

1626

C₁₂H₁₀

Heptalene

heptalene

1627

C₆H₁₂O₆

Inositol

inositol

1628

C₆F₆

hexafluorobenzene

c6f6

1629

S₂F₁₀

disulphur decafluoride

s2f10

1630

C₁₃H₁₀

Fluorene

fluorene

1631

C₁₄H₁₀

Anthracene

anth

1632

C₁₄H₁₀

Phenanthrene

phenanthrene

1633

C₁₄H₁₄

Bibenzyl

bibenzyl

1634

C₁₂H₁₀N₂

azobenzene

1635

C₆H₅COC₆H₅

benzophenone

1636

C₁₆H₁₀

Pyrene

pyrene

1637

C₁₈H₁₂

Tetracene

tetracene

1638

C₁₉H₁₆

Triphenylmethane

tpm

1639

C₂₄H₁₂

Coronene

coronene

1640

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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