CCCBDB List of Species with completed calculations

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List of which calculations are completed at wB97X-D /cc-pVQZ

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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	¹S	K_h
6	He	Helium atom
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 anion	¹S	K_h
11	LiH⁺	lithium hydride cation	²Σ	C_∞v
12	MgH	magnesium monohydride	²Σ	C_∞v
13	ZnH⁺	Zinc, protonated
14	BeH₂⁺	Beryllium dihydride cation
15	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
16	Al	Aluminum atom	²P	K_h
17	Al^-	Aluminum atom anion	³P	K_h
18	Al⁺	Aluminum atom cation	¹S	K_h
19	Ga	Gallium atom	²P
20	Ga^-	Gallium atom anion	³P	O_h
21	Ga⁺	Gallium atom cation	¹S
22	BH	Boron monohydride	¹Σ	C_∞v
23	BH	Boron monohydride	³Π	C_∞v
24	GaH	Gallium monohydride	¹Σ	C_∞v
25	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
26	BH₃⁺	boron trihydride cation	²B₂	C_2v
27	BH₃⁺	boron trihydride cation		C_2v
28	AlH₃	aluminum trihydride	¹A₁^'	D_3h
29	AlH₃^-	aluminum trihydride anion		C_3v
30	BH₄	borohydride	²B₂	C_2v
31	BH₄^-	borohydride anion	¹A₁	T_d
32	C	Carbon atom	³P₀	K_h
33	Si^-	Silicon atom anion	⁴S	K_h
34	Ge	Germanium atom	³P	K_h
35	Ge^-	Germanium anion	⁴S	K_h
36	Ge⁺	Germanium cation	²P	K_h
37	CH	Methylidyne	²Π_1/2	C_∞v
38	SiH	Silylidyne	²Π	C_∞v
39	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
40	GeH	germylidene	²Π	C_∞v
41	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
42	CH₂^-	methylene anion	²B₁	C_2v
43	GeH₂	germylene	¹A₁	C_2v
44	CH₃	Methyl radical	²A₁	D_3h
45	SiH₃	Silyl radical	²A₁	C_3v
46	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
47	GeH₃	Germyl radical	²A₁	C_3v
48	GeH₃⁺	germyl cation	¹A₁^'	D_3h
49	CH₄	Methane	¹A₁	T_d
50	CH₄^-	Methane anion	²A₁	T_d
51	CH₄^-	Methane anion	²A₁	C_3v
52	SiH₂D₂	silane-d2
53	SiH₄	Silane	¹A₁	T_d
54	GeH₄	Germane	¹A₁	T_d
55	SiH₅⁺	Silane, protonated
56	N	Nitrogen atom	⁴S	K_h
57	P	Phosphorus atom	⁴S	K_h
58	V⁺	Vanadium atom cation	⁵D	K_h
59	As	Arsenic atomic	⁴S	K_h
60	As^-	Arsenic anion	³P	K_h
61	As⁺	Arsenic cation	³P	K_h
62	PH	phosphorus monohydride	³Σ^-	C_∞v
63	AsH	Arsenic monohydride	³Σ	C_∞v
64	NH₂	Amino radical	²B₁	C_2v
65	NH₂⁺	Amino cation	³B₁	C_2v
66	NH₂⁺	Amino cation	¹A₁	C_2v
67	NH₃	Ammonia	¹A₁	C_3v
68	NH₃^-	Ammonia anion	²A₁	C_3v
69	PH₃	Phosphine	¹A₁	C_3v
70	PH₃⁺	Phosphine cation	²A₁	C_3v
71	AsH₃	Arsine	¹A₁	C_3v
72	AsH₃⁺	Arsine cation	²A₁	C_3v
73	AsH₄⁺	Arsonium
74	NH₄	Ammonium radical
75	NH₄⁺	ammonium cation	¹A₁	T_d
76	PH₄	Phosphoranyl radical
77	PH₄⁺	phosphonium cation
78	O	Oxygen atom	³S	K_h
79	S	Sulfur atom	³P	K_h
80	S	Sulfur atom
81	S^-	Sulfur atom anion	²P	K_h
82	S⁺	Sulfur atom cation	⁴S	K_h
83	Se	Selenium atom	³P	K_h
84	Se^-	Selenium atom anion	²P	K_h
85	Se⁺	Selenium atom cation	⁴S	K_h
86	OH	Hydroxyl radical	²Π	C_∞v
87	OH^-	hydroxide anion	¹Σ	C_∞v
88	OH⁺	hydoxyl cation	³Σ	C_∞v
89	HS^-	mercapto anion	¹Σ	C_∞v
90	HS⁺	sulfur monohydride cation	³Σ	C_∞v
91	CrH	Chromium hydride	⁶Σ	C_∞v
92	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
93	HSe	Selenium monohydride	²Π	C_∞v
94	HSe^-	selenium monohydride anion	¹Σ	C_∞v
95	HSe⁺	selenium monohydride cation	³Σ	C_∞v
96	H₂O	Water	¹A₁	C_2v
97	H₂O^-	water anion	²A₁	C_2v
98	H₂O^-	water anion	²A^'	C_s
99	H₂O⁺	water cation	²B₁	C_2v
100	HDO	Water-d1	¹A₁	C_2v
101	H₂S	Hydrogen sulfide	¹A₁	C_2v
102	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
103	H₂Se	Hydrogen selenide	¹A₁	C_2v
104	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
105	H₃O⁺	hydronium cation	¹A₁	C_3v
106	H₃S⁺	Sulfonium cation	¹A₁	C_3v
107	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
108	F	Fluorine atom	²P	K_h
109	F^-	Fluorine atom anion	¹S	K_h
110	F⁺	Fluorine atom cation	³S	K_h
111	F⁺	Fluorine atom cation	¹D	K_h
112	Cl	Chlorine atom	²P	K_h
113	Cl^-	Chlorine atom anion	¹S	K_h
114	Cl⁺	Chlorine atom cation	³P	K_h
115	Cl⁺	Chlorine atom cation	¹D	K_h
116	Br	Bromine atom	²P	K_h
117	Br^-	Bromine atom anion	¹S	K_h
118	Br⁺	Bromine atom cation	³P	K_h
119	HF	Hydrogen fluoride	¹Σ	C_∞v
120	HF^-	hydrogen fluoride anion	²Σ	C_∞v
121	HF⁺	hydrogen fluoride cation	²Π	C_∞v
122	HCl	Hydrogen chloride	¹Σ	C_∞v
123	HCl^-	hydrogen chloride anion	²Σ	C_∞v
124	HCl⁺	hydrogen chloride cation	²Π	C_∞v
125	HBr	hydrogen bromide	¹Σ	C_∞v
126	HBr^-	hydrogen bromide anion	²Σ	C_∞v
127	HBr⁺	hydrogen bromide cation	²Π	C_∞v
128	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
129	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
130	Ne	Neon atom
131	Kr	Krypton atom	¹S	K_h
132	Kr⁺	Krypton cation	²P	K_h
133	HeLi⁺	Helium Lithium cation
134	ArH⁺	Argon hydride cation	¹Σ	C_∞v
135	KrH⁺	Protonated Krypton	¹Σ	C_∞v
136	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
137	NaLi	lithium sodium	¹Σ	C_∞v
138	Na₂	Sodium diatomic	¹Σ_g	D_∞h
139	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
140	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
141	BeMg	Beryllium Magnesium	¹Σ	C_∞v
142	LiAl	Lithium Aluminum
143	NaAl	Sodium aluminum	¹Σ	C_∞v
144	BAl	Boron Aluminum	³Σ	C_∞v
145	BGa	Boron Gallium	³Σ	C_∞v
146	AlGa	Aluminum Gallium	³Σ	C_∞v
147	AlGa	Aluminum Gallium	¹Σ	C_∞v
148	HBBH	Diborane(2)	³Σ_G	D_∞h
149	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
150	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
151	B₂H₆	Diborane	¹A_g	D_2h
152	B₂H₆⁺	Diborane cation
153	CaC	Calcium monocarbide
154	BSi	Boron silicide	⁴Σ	C_∞v
155	BSi	Boron silicide	²Σ	C_∞v
156	GeC	Germanium monocarbide	¹Σ	C_∞v
157	SiGe	Silicon Germanium
158	C₂H	Ethynyl radical	²Σ	C_∞v
159	C₂H^-	Ethynyl anion	¹Σ	C_∞v
160	C₂H₂	Acetylene	¹Σ_g	D_∞h
161	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
162	C₂H₂⁺	acetylene cation
163	H₂CC^-	vinylidene anion
164	HCCH^-	acetylene anion
165	HCCH^-	acetylene anion
166	Si₂H₂	disilyne
167	Si₂H₂	disilyne
168	Si₂H₂	disilyne
169	Si₂H₂	disilyne
170	CH₃Li	methyl lithium	¹A₁	C_3v
171	CH₂BH	methyleneborane	¹A₁	C_2v
172	C₂H₃	vinyl	²A^'	C_s
173	C₂H₃^-	vinyl anion	¹A^'	C_s
174	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
175	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
176	C₂H₄	Ethylene	¹A_g	D_2h
177	C₂H₄⁺	Ethylene cation	²B₃	D₂
178	Si₂H₄	Disilene
179	Si₂H₄	Disilene
180	Si₂H₄	Disilene
181	CH₃BH₂	methylborane	¹A^'	C_s
182	C₂H₅	Ethyl radical	²A^'	C_s
183	C₂H₆	Ethane	¹A_1g	D_3d
184	Si₂H₆	disilane	¹E_u	D_3d
185	LiN	Lithium Nitride	³Σ	C_∞v
186	LiP	Lithium monophosphide
187	LiP	Lithium monophosphide
188	MgN	Magnesium Nitride
189	MgN	Magnesium Nitride
190	BP	Boron monophosphide	³Π	C_∞v
191	BP	Boron monophosphide	¹Σ	C_∞v
192	GaP	Gallium monophosphide	³Σ	C_∞v
193	GaP	Gallium monophosphide	¹Σ	C_∞v
194	GaAs	Gallium arsenide	³Π
195	GaAs	Gallium arsenide	¹Σ
196	CN	Cyano radical	²Σ	C_∞v
197	SiP	Silicon monophosphide	²Π	C_∞v
198	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
199	N₂	Nitrogen diatomic
200	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
201	PN	Phosphorus mononitride	¹Σ	C_∞v
202	HCN	Hydrogen cyanide	¹Σ	C_∞v
203	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
204	HNC⁺	hydrogen isocyanide cation
205	HCP⁺	Phosphaethyne cation
206	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
207	LiNH₂	lithium amide
208	HBNH	Boranimine	¹Σ	C_∞v
209	H₂NN	Isodiazene
210	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
211	CH₂NH	Methanimine	¹A^'	C_s
212	CH₂NH⁺	Methanimine cation
213	CHNH₂	aminomethylene
214	CHNH₂⁺	Aminocarbene cation
215	BH₂NH₂	Boranamine
216	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
217	N₂H₄	Hydrazine	¹A	C₂
218	CH₃NH₂	methyl amine	¹A^'	C_s
219	SiH₃NH₂	Silane, amino
220	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
221	BH₃PH₃	borane phosphine
222	BH₃NH₃	borane ammonia	¹A₁	C_3v
223	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
224	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
225	N₂H₇⁺	ammonia ammonium dimer
226	LiSe	Lithium monoselenide
227	CaO	Calcium monoxide	¹Σ	C_∞v
228	BO	boron monoxide	²Σ	C_∞v
229	GaO	Gallium monoxide	²Σ	C_∞v
230	GaS	Gallium monosulfide
231	CO	Carbon monoxide	¹Σ	C_∞v
232	CO^-	carbon monoxide anion	²Π	C_∞v
233	CO⁺	carbon monoxide cation	²Σ	C_∞v
234	SiO	Silicon monoxide	¹Σ	C_∞v
235	SiS	silicon monosulfide	¹Σ	C_∞v
236	CSe	Carbon monoselenide	¹Σ	C_∞v
237	GeO	Germanium monoxide	¹Σ	C_∞v
238	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
239	GeS	Germanium monosulfide	¹Σ	C_∞v
240	SiSe	Silicon Monoselenide
241	SiSe⁺	Silicon Monoselenide cation
242	GeSe	Germanium monoselenide
243	NO	Nitric oxide	²Π	C_∞v
244	NO^-	nitric oxide anion	³Σ	C_∞v
245	NO⁺	nitric oxide cation	¹Σ	C_∞v
246	NS	Mononitrogen monosulfide	²Π	C_∞v
247	PO	Phosphorus monoxide	²Π	C_∞v
248	PS	phosphorus sulfide	²Σ	C_∞v
249	NSe	Nitrogen monoselenide	²Π	C_∞v
250	AsS	Arsenic monosulfide	²Π	C_∞v
251	PSe	Phosphorus monoselenide	²Π	C_∞v
252	AsSe	Arsenic monoselenide	²Π	C_∞v
253	O₂	Oxygen diatomic	³Σ_g	D_∞h
254	O₂^-	oxygen diatomic anion	²Π	D_∞h
255	O₂^--	dioxygen dianion
256	SO	Sulfur monoxide	³Σ	C_∞v
257	SO	Sulfur monoxide	¹Σ	C_∞v
258	SO⁺	sulfur monoxide cation	²Π	C_∞v
259	S₂	Sulfur diatomic	³Σ_g	D_∞h
260	SeO	Selenium monoxide	³Σ	C_∞v
261	Se₂	Selenium diatomic	³Σ_g	D_∞h
262	LiOH	lithium hydroxide	¹Σ	C_∞v
263	BeOH	beryllium monohydroxide	²A^'	C_s
264	HBO	Boron hydride oxide	¹Σ	C_∞v
265	HBS	hydrogen boron sulfide	¹Σ	C_∞v
266	COH	Hydroxymethylidyne
267	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
268	HCO	Formyl radical	²A^'	C_s
269	HCO^-	formyl anion	¹A^'	C_s
270	HCO⁺	Formyl cation	¹Σ	C_∞v
271	HNO	Nitrosyl hydride	¹A^'	C_s
272	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
273	NOH	Hydroxyimidogen	³A^"	C_s
274	NOH⁺	O-protonated nitric oxide	²A^'	C_s
275	HO₂⁺	Hydroperoxy cation	³A^"	C_s
276	HSO⁺	Sulfur Monoxide, S-protonated
277	SOH	Sulfur Hydroxide
278	SOH⁺	Sulfur Monoxide, protonated
279	H₂CO	Formaldehyde	¹A₁	C_2v
280	H₂CO^-	formaldehyde anion	²A^'	C_s
281	H₂CO^-	formaldehyde anion
282	H₂CO⁺	formaldehyde cation	²B₂	C_2v
283	H₂CS	Thioformaldehyde	¹A₁	C_2v
284	H₂CS^-	thioformaldehyde anion
285	H₂CS^-	thioformaldehyde anion
286	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
287	H₂CSe	Selenoformaldehyde
288	H₂NO	nitroxide	²B₁	C_2v
289	H₂NO	nitroxide	²A^'	C_s
290	H₂O₂	Hydrogen peroxide	¹A	C₂
291	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
292	H₂OO	water oxide
293	HOSH	hydrogen thioperoxide
294	H₂S₂	Disulfane	¹A	C₂
295	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
296	H₂Se₂	hydrogen diselenide
297	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
298	CH₃O^-	methoxy anion	¹A₁	C_3v
299	CH₃O⁺	Methoxy cation	³A₁	C_3v
300	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
301	NH₂OH	hydroxylamine	¹A^'	C_s
302	NH₂OH⁺	Hydroxylamine cation
303	NH₂SH	Thiohydroxylamine
304	CH₃OH	Methyl alcohol	¹A^'	C_s
305	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
306	CH₃SH	Methanethiol	¹A^'	C_s
307	CH₃SH⁺	Methanethiol cation	²A^"	C_s
308	SiH₃OH	silanol
309	NH₂OH₂⁺	protonated hydroxylamine
310	NH₃OH⁺	N-protonated hydroxylamine
311	H₂OH₂O	water dimer	¹A^'	C_s
312	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
313	LiF	lithium fluoride	¹Σ	C_∞v
314	LiCl	lithium chloride	¹Σ	C_∞v
315	NaF⁺	sodium fluoride cation	²Σ	C_∞v
316	LiBr	Lithium Bromide	¹Σ	C_∞v
317	LiF⁺	lithium fluoride cation	²Π	C_∞v
318	ZnF	Zinc monofluoride	²Σ	C_∞v
319	CaBr	Calcium monobromide
320	BF	Boron monofluoride	¹Σ	C_∞v
321	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
322	GaF	Gallium monofluoride	¹Σ	C_∞v
323	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
324	AlBr	Aluminum monobromide
325	GaCl	Gallium monochloride	¹Σ_G	C_∞v
326	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
327	GaBr	Gallium monobromide
328	CF	Fluoromethylidyne	²Π	C_∞v
329	SiF	silicon monofluoride	²Π	C_∞v
330	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
331	SiCl	Clorosilylidyne	²Π	C_∞v
332	CBr	Carbon monobromide	²Π	C_∞v
333	GeF	Germanium monofluoride	²Π	C_∞v
334	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
335	GeCl	Germanium monochloride	²Π	C_∞v
336	GeCl⁺	Germanium monochloride cation
337	SiBr	Silicon monobromide	²Π	C_∞v
338	SiBr⁺	Silicon monobromide cation
339	NCl	nitrogen monochloride	³Σ	C_∞v
340	AsCl	Arsenic monochloride	³Σ	C_∞v
341	PBr	Phosphorus monobromide
342	FO	Oxygen monofluoride	²Π	C_∞v
343	ClO	Monochlorine monoxide	²Π	C_∞v
344	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
345	SF	Monosulfur monofluoride	²Π	C_∞v
346	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
347	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
348	BrO	Bromine monoxide	²Π	C_∞v
349	BrO⁺	Bromine monoxide cation
350	SBr	Sulfur monobromide radical
351	SBr⁺	Sulfur monobromide cation
352	SeCl	Selenium monochloride	²Π	C_∞v
353	SeBr	Selenium monobromide
354	BrCl	Bromine monochloride	¹Σ	C_∞v
355	F₂	Fluorine diatomic	¹Σ_g	D_∞h
356	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
357	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
358	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
359	ClF⁺	clorine monofluoride cation	²Π	C_∞v
360	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
361	BrF	Bromine monofluoride	¹Σ	C_∞v
362	Br₂	Bromine diatomic	¹Σ_g	D_∞h
363	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
364	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
365	HCF	Fluoromethylene	¹A^'	C_s
366	HCF	Fluoromethylene	³A^"	C_s
367	HSiF	fluorosilylene
368	HSiCl	Chlorosilylene
369	HSiBr	monobromosilylene
370	HOF	Hypofluorous acid	¹A^'	C_s
371	HOCl	hypochlorous acid	¹A^'	C_s
372	HOCl⁺	hypochlorous acid cation
373	F₂H⁺	Fluorine, protonated	¹A^'	C_s
374	ClFH⁺	Chlorine fluoride, F-protonated
375	FClH⁺	Chlorine fluoride, Cl-protonated
376	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
377	CH₂Br	bromomethyl radical
378	CH₂F	fluoromethyl radical	²A	C_s
379	CH₂F⁺	fluoromethyl cation
380	CH₂Cl⁺	chloromethyl cation
381	CH₂Cl	chloromethyl radical	²A^'	C_s
382	CH₂Cl	chloromethyl radical	²B₁	C_2v
383	NH₂Cl	chloramine	¹A^'	C_s
384	CH₃F⁺	methyl fluoride cation
385	CH₃F	Methyl fluoride	¹A₁	C_3v
386	CH₃Cl	Methyl chloride	¹A₁	C_3v
387	CH₃Cl⁺	Methyl chloride cation
388	SiH₃F	monofluorosilane	¹A₁	C_3v
389	SiH₃Cl	chlorosilane	¹A₁	C₁
390	CH₃Br	methyl bromide	¹A₁	C_3v
391	GeH₃F	monofluorogermane
392	GeH₃Cl	monochlorogermane
393	NH₃Cl⁺	protonated monochloroammonia
394	CH₃ClH⁺	methyl chloride, protonated
395	NH₄Cl	Ammonium chloride
396	LiNe⁺	Lithium Neon cation
397	Ar₂	Argon diatomic	¹S_g	D_∞h
398	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
399	C₃	carbon trimer	¹Σ_g	D_∞h
400	C₃	carbon trimer	¹A₁	C_2v
401	SiC₂	Silicon dicarbide
402	C₃H₄	cyclopropene	¹A₁	C_2v
403	CH₂CCH₂	allene	¹A₁	D_2d
404	CH₃CCH	propyne	¹A^'	C_3v
405	C₃H₆	Cyclopropane	¹A₁^'	D_3h
406	CH₂CHCH₃	Propene	¹A^'	C_s
407	C₃H₇	n-Propyl radical	²A^"	C₁
408	C₃H₇⁺	cyclopropane, protonated
409	CH₃CHCH₃	Isopropyl radical	²A	C₂
410	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
411	C₃H₈	Propane	¹A₁	C_2v
412	Si₃H₈	trisilane
413	LiCN	lithium cyanide	¹Σ	C*V LiCN
414	ZnCN	Zinc monocyanide	²Σ	C_∞v
415	ZnNC	Zinc isocyanide	²Σ	C_∞v
416	AlCN	Aluminum monocyanide
417	AlNC	Aluminum isocyanide
418	CNN	Diazocarbene
419	N₃	azide radical	²Π_g	D_∞h
420	N₃⁺	azide cation	³Σ_g	D_∞h
421	N₃⁺	azide cation	³Σ	C_∞v
422	HN₃	hydrogen azide	¹A^'	C_s
423	HN₃⁺	Hydrazoic acid cation
424	HNCNH	diiminomethane	¹A	C₂
425	HNNNH⁺	1,2-Triazadienium
426	NH₂NN⁺	hydrazoic acid, protonated
427	CH₃CN	Acetonitrile	¹A₁	C_3v
428	HCNCH₂⁺	2H-Azirine cation
429	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
430	NH₂CNH⁺	cyanamide, cn protonated
431	NH₃CN⁺	cyanamide, amine protonated
432	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
433	CH₃CH₂NH₂	Ethylamine
434	Li₂O	dilithium oxide	¹Σ_g	D_∞h
435	Na₂O	disodium monoxide	¹Σ_g	Linear
436	Na₂O	disodium monoxide	¹A₁	C_2v
437	Na₂S	Sodium sulfide
438	Na₂S	Sodium sulfide
439	LiO₂	Lithium dioxide
440	NaO₂	Sodium superoxide
441	NCO	isocyanato radical	²Π	C_∞v
442	N₂O	Nitrous oxide	¹Σ	C_∞v
443	N₂O^-	Nitrous oxide anion	²A^'	C_s
444	CO₂	Carbon dioxide	¹Σ_g	D_∞h
445	OCS	Carbonyl sulfide	¹Σ	C_∞v
446	CS₂	Carbon disulfide	¹Σ_g	D_∞h
447	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
448	OCSe	Carbonyl selenide	¹Σ	C_∞v
449	SCSe	Carbon sulfide selenide
450	NO₂	Nitrogen dioxide	²A₁	C_2v
451	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
452	NSO	sulfinyl amidogen
453	SNO	Nitrogen oxide sulfide
454	O₃	Ozone	¹A₁	C_s
455	SO₂	Sulfur dioxide	¹A₁	C_2v
456	SSO	Disulfur monoxide	¹A^'	C_s
457	S₃	Sulfur trimer	¹A₁	C_2v
458	S₃	Sulfur trimer
459	SeO₂	Selenium dioxide	¹A₁	C_2v
460	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
461	HCCO	ketenyl radical	²Π	C_∞v
462	HCCO	ketenyl radical	²A^"	C_s
463	HCNO	fulminic acid	¹Σ	C_∞v
464	HOCO	Hydrocarboxyl radical	¹A^'	cis
465	HOCO	Hydrocarboxyl radical	¹A^'	trans
466	O₃H⁺	protonated ozone	¹A^'	C_s
467	O₃H⁺	protonated ozone
468	C₂H₂O	Oxirene	¹A₁	C_2v
469	CH₂CO	Ketene	¹A₁	C_2v
470	CH₂CS	Thioketene
471	Be(OH)₂	Beryllium hydroxide
472	H₂COO	Dioxymethyl radical	²A^'	C_s
473	H₂COO⁺	dioxymethyl cation	²A^'	C_s
474	HCOOH	Formic acid	¹A^'	C_s
475	HCOOH	Formic acid
476	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
477	BH₃CO	Borane carbonyl	¹A₁	C_3v
478	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
479	CH₂COH⁺	ketene, protonated
480	CH₂NOH	formaldoxime	¹A^'	C_s
481	CH₃NO	nitrosomethane	¹A^'	C_s
482	CNOH₃	1,2-oxaziridine	¹A	C₁
483	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
484	C₂H₄O	Ethylene oxide	¹A₁	C_2v
485	C₂H₄O⁺	ethylene oxide cation
486	CH₃CHO⁺	acetaldehyde cation
487	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
488	C₂H₄S	Thiirane	¹A₁	C_2v
489	CH₂CHSH	Ethenethiol
490	NH₂CHOH⁺	Formamide, O-protonated
491	HSCH₂SH	Methanedithiol
492	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
493	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
494	CH₃CH₂OH	Ethanol	¹A^'	C_s
495	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
496	CH₃CH₂SH	ethanethiol	¹A^'	C_s
497	CH₃CH₂SH	ethanethiol	¹A	C₁
498	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
499	CH₃SCH₃⁺	dimethyl sulfide cation
500	CNF	iso cyanogen fluoride	¹Σ	C_∞v

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

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂^-

methylene anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

CrH

Chromium hydride

⁶Σ

C_∞v

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

HSe

Selenium monohydride

²Π

C_∞v

HSe^-

selenium monohydride anion

¹Σ

C_∞v

HSe⁺

selenium monohydride cation

³Σ

C_∞v

H₂O

Water

¹A₁

C_2v

H₂O^-

water anion

²A₁

C_2v

H₂O^-

water anion

²A^'

C_s

H₂O⁺

water cation

²B₁

C_2v

100

HDO

Water-d1

¹A₁

C_2v

101

H₂S

Hydrogen sulfide

¹A₁

C_2v

102

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

103

H₂Se

Hydrogen selenide

¹A₁

C_2v

104

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

105

H₃O⁺

hydronium cation

¹A₁

C_3v

106

H₃S⁺

Sulfonium cation

¹A₁

C_3v

107

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

108

Fluorine atom

²P

K_h

109

F^-

Fluorine atom anion

¹S

K_h

110

F⁺

Fluorine atom cation

³S

K_h

111

F⁺

Fluorine atom cation

¹D

K_h

112

Chlorine atom

²P

K_h

113

Cl^-

Chlorine atom anion

¹S

K_h

114

Cl⁺

Chlorine atom cation

³P

K_h

115

Cl⁺

Chlorine atom cation

¹D

K_h

116

Bromine atom

²P

K_h

117

Br^-

Bromine atom anion

¹S

K_h

118

Br⁺

Bromine atom cation

³P

K_h

119

Hydrogen fluoride

¹Σ

C_∞v

120

HF^-

hydrogen fluoride anion

²Σ

C_∞v

121

HF⁺

hydrogen fluoride cation

²Π

C_∞v

122

HCl

Hydrogen chloride

¹Σ

C_∞v

123

HCl^-

hydrogen chloride anion

²Σ

C_∞v

124

HCl⁺

hydrogen chloride cation

²Π

C_∞v

125

HBr

hydrogen bromide

¹Σ

C_∞v

126

HBr^-

hydrogen bromide anion

²Σ

C_∞v

127

HBr⁺

hydrogen bromide cation

²Π

C_∞v

128

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

129

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

130

Neon atom

131

Krypton atom

¹S

K_h

132

Kr⁺

Krypton cation

²P

K_h

133

HeLi⁺

Helium Lithium cation

134

ArH⁺

Argon hydride cation

¹Σ

C_∞v

135

KrH⁺

Protonated Krypton

¹Σ

C_∞v

136

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

137

NaLi

lithium sodium

¹Σ

C_∞v

138

Na₂

Sodium diatomic

¹Σ_g

D_∞h

139

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

140

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

141

BeMg

Beryllium Magnesium

¹Σ

C_∞v

142

LiAl

Lithium Aluminum

143

NaAl

Sodium aluminum

¹Σ

C_∞v

144

BAl

Boron Aluminum

³Σ

C_∞v

145

BGa

Boron Gallium

³Σ

C_∞v

146

AlGa

Aluminum Gallium

³Σ

C_∞v

147

AlGa

Aluminum Gallium

¹Σ

C_∞v

148

HBBH

Diborane(2)

³Σ_G

D_∞h

149

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

150

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

151

B₂H₆

Diborane

¹A_g

D_2h

152

B₂H₆⁺

Diborane cation

153

CaC

Calcium monocarbide

154

BSi

Boron silicide

⁴Σ

C_∞v

155

BSi

Boron silicide

²Σ

C_∞v

156

GeC

Germanium monocarbide

¹Σ

C_∞v

157

SiGe

Silicon Germanium

158

C₂H

Ethynyl radical

²Σ

C_∞v

159

C₂H^-

Ethynyl anion

¹Σ

C_∞v

160

C₂H₂

Acetylene

¹Σ_g

D_∞h

161

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

162

C₂H₂⁺

acetylene cation

163

H₂CC^-

vinylidene anion

164

HCCH^-

acetylene anion

165

HCCH^-

acetylene anion

166

Si₂H₂

disilyne

167

Si₂H₂

disilyne

168

Si₂H₂

disilyne

169

Si₂H₂

disilyne

170

CH₃Li

methyl lithium

¹A₁

C_3v

171

CH₂BH

methyleneborane

¹A₁

C_2v

172

C₂H₃

vinyl

²A^'

C_s

173

C₂H₃^-

vinyl anion

¹A^'

C_s

174

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

175

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

176

C₂H₄

Ethylene

¹A_g

D_2h

177

C₂H₄⁺

Ethylene cation

²B₃

D₂

178

Si₂H₄

Disilene

179

Si₂H₄

Disilene

180

Si₂H₄

Disilene

181

CH₃BH₂

methylborane

¹A^'

C_s

182

C₂H₅

Ethyl radical

²A^'

C_s

183

C₂H₆

Ethane

¹A_1g

D_3d

184

Si₂H₆

disilane

¹E_u

D_3d

185

LiN

Lithium Nitride

³Σ

C_∞v

186

LiP

Lithium monophosphide

187

LiP

Lithium monophosphide

188

MgN

Magnesium Nitride

189

MgN

Magnesium Nitride

190

Boron monophosphide

³Π

C_∞v

191

Boron monophosphide

¹Σ

C_∞v

192

GaP

Gallium monophosphide

³Σ

C_∞v

193

GaP

Gallium monophosphide

¹Σ

C_∞v

194

GaAs

Gallium arsenide

³Π

195

GaAs

Gallium arsenide

¹Σ

196

Cyano radical

²Σ

C_∞v

197

SiP

Silicon monophosphide

²Π

C_∞v

198

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

199

N₂

Nitrogen diatomic

200

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

201

Phosphorus mononitride

¹Σ

C_∞v

202

HCN

Hydrogen cyanide

¹Σ

C_∞v

203

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

204

HNC⁺

hydrogen isocyanide cation

205

HCP⁺

Phosphaethyne cation

206

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

207

LiNH₂

lithium amide

208

HBNH

Boranimine

¹Σ

C_∞v

209

H₂NN

Isodiazene

210

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

211

CH₂NH

Methanimine

¹A^'

C_s

212

CH₂NH⁺

Methanimine cation

213

CHNH₂

aminomethylene

214

CHNH₂⁺

Aminocarbene cation

215

BH₂NH₂

Boranamine

216

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

217

N₂H₄

Hydrazine

¹A

C₂

218

CH₃NH₂

methyl amine

¹A^'

C_s

219

SiH₃NH₂

Silane, amino

220

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

221

BH₃PH₃

borane phosphine

222

BH₃NH₃

borane ammonia

¹A₁

C_3v

223

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

224

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

225

N₂H₇⁺

ammonia ammonium dimer

226

LiSe

Lithium monoselenide

227

CaO

Calcium monoxide

¹Σ

C_∞v

228

boron monoxide

²Σ

C_∞v

229

GaO

Gallium monoxide

²Σ

C_∞v

230

GaS

Gallium monosulfide

231

Carbon monoxide

¹Σ

C_∞v

232

CO^-

carbon monoxide anion

²Π

C_∞v

233

CO⁺

carbon monoxide cation

²Σ

C_∞v

234

SiO

Silicon monoxide

¹Σ

C_∞v

235

SiS

silicon monosulfide

¹Σ

C_∞v

236

CSe

Carbon monoselenide

¹Σ

C_∞v

237

GeO

Germanium monoxide

¹Σ

C_∞v

238

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

239

GeS

Germanium monosulfide

¹Σ

C_∞v

240

SiSe

Silicon Monoselenide

241

SiSe⁺

Silicon Monoselenide cation

242

GeSe

Germanium monoselenide

243

Nitric oxide

²Π

C_∞v

244

NO^-

nitric oxide anion

³Σ

C_∞v

245

NO⁺

nitric oxide cation

¹Σ

C_∞v

246

Mononitrogen monosulfide

²Π

C_∞v

247

Phosphorus monoxide

²Π

C_∞v

248

phosphorus sulfide

²Σ

C_∞v

249

NSe

Nitrogen monoselenide

²Π

C_∞v

250

AsS

Arsenic monosulfide

²Π

C_∞v

251

PSe

Phosphorus monoselenide

²Π

C_∞v

252

AsSe

Arsenic monoselenide

²Π

C_∞v

253

O₂

Oxygen diatomic

³Σ_g

D_∞h

254

O₂^-

oxygen diatomic anion

²Π

D_∞h

255

O₂^--

dioxygen dianion

256

Sulfur monoxide

³Σ

C_∞v

257

Sulfur monoxide

¹Σ

C_∞v

258

SO⁺

sulfur monoxide cation

²Π

C_∞v

259

S₂

Sulfur diatomic

³Σ_g

D_∞h

260

SeO

Selenium monoxide

³Σ

C_∞v

261

Se₂

Selenium diatomic

³Σ_g

D_∞h

262

LiOH

lithium hydroxide

¹Σ

C_∞v

263

BeOH

beryllium monohydroxide

²A^'

C_s

264

HBO

Boron hydride oxide

¹Σ

C_∞v

265

HBS

hydrogen boron sulfide

¹Σ

C_∞v

266

COH

Hydroxymethylidyne

267

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

268

HCO

Formyl radical

²A^'

C_s

269

HCO^-

formyl anion

¹A^'

C_s

270

HCO⁺

Formyl cation

¹Σ

C_∞v

271

HNO

Nitrosyl hydride

¹A^'

C_s

272

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

273

NOH

Hydroxyimidogen

³A^"

C_s

274

NOH⁺

O-protonated nitric oxide

²A^'

C_s

275

HO₂⁺

Hydroperoxy cation

³A^"

C_s

276

HSO⁺

Sulfur Monoxide, S-protonated

277

SOH

Sulfur Hydroxide

278

SOH⁺

Sulfur Monoxide, protonated

279

H₂CO

Formaldehyde

¹A₁

C_2v

280

H₂CO^-

formaldehyde anion

²A^'

C_s

281

H₂CO^-

formaldehyde anion

282

H₂CO⁺

formaldehyde cation

²B₂

C_2v

283

H₂CS

Thioformaldehyde

¹A₁

C_2v

284

H₂CS^-

thioformaldehyde anion

285

H₂CS^-

thioformaldehyde anion

286

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

287

H₂CSe

Selenoformaldehyde

288

H₂NO

nitroxide

²B₁

C_2v

289

H₂NO

nitroxide

²A^'

C_s

290

H₂O₂

Hydrogen peroxide

¹A

C₂

291

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

292

H₂OO

water oxide

293

HOSH

hydrogen thioperoxide

294

H₂S₂

Disulfane

¹A

C₂

295

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

296

H₂Se₂

hydrogen diselenide

297

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

298

CH₃O^-

methoxy anion

¹A₁

C_3v

299

CH₃O⁺

Methoxy cation

³A₁

C_3v

300

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

301

NH₂OH

hydroxylamine

¹A^'

C_s

302

NH₂OH⁺

Hydroxylamine cation

303

NH₂SH

Thiohydroxylamine

304

CH₃OH

Methyl alcohol

¹A^'

C_s

305

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

306

CH₃SH

Methanethiol

¹A^'

C_s

307

CH₃SH⁺

Methanethiol cation

²A^"

C_s

308

SiH₃OH

silanol

309

NH₂OH₂⁺

protonated hydroxylamine

310

NH₃OH⁺

N-protonated hydroxylamine

311

H₂OH₂O

water dimer

¹A^'

C_s

312

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

313

LiF

lithium fluoride

¹Σ

C_∞v

314

LiCl

lithium chloride

¹Σ

C_∞v

315

NaF⁺

sodium fluoride cation

²Σ

C_∞v

316

LiBr

Lithium Bromide

¹Σ

C_∞v

317

LiF⁺

lithium fluoride cation

²Π

C_∞v

318

ZnF

Zinc monofluoride

²Σ

C_∞v

319

CaBr

Calcium monobromide

320

Boron monofluoride

¹Σ

C_∞v

321

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

322

GaF

Gallium monofluoride

¹Σ

C_∞v

323

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

324

AlBr

Aluminum monobromide

325

GaCl

Gallium monochloride

¹Σ_G

C_∞v

326

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

327

GaBr

Gallium monobromide

328

Fluoromethylidyne

²Π

C_∞v

329

SiF

silicon monofluoride

²Π

C_∞v

330

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

331

SiCl

Clorosilylidyne

²Π

C_∞v

332

CBr

Carbon monobromide

²Π

C_∞v

333

GeF

Germanium monofluoride

²Π

C_∞v

334

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

335

GeCl

Germanium monochloride

²Π

C_∞v

336

GeCl⁺

Germanium monochloride cation

337

SiBr

Silicon monobromide

²Π

C_∞v

338

SiBr⁺

Silicon monobromide cation

339

NCl

nitrogen monochloride

³Σ

C_∞v

340

AsCl

Arsenic monochloride

³Σ

C_∞v

341

PBr

Phosphorus monobromide

342

Oxygen monofluoride

²Π

C_∞v

343

ClO

Monochlorine monoxide

²Π

C_∞v

344

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

345

Monosulfur monofluoride

²Π

C_∞v

346

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

347

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

348

BrO

Bromine monoxide

²Π

C_∞v

349

BrO⁺

Bromine monoxide cation

350

SBr

Sulfur monobromide radical

351

SBr⁺

Sulfur monobromide cation

352

SeCl

Selenium monochloride

²Π

C_∞v

353

SeBr

Selenium monobromide

354

BrCl

Bromine monochloride

¹Σ

C_∞v

355

F₂

Fluorine diatomic

¹Σ_g

D_∞h

356

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

357

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

358

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

359

ClF⁺

clorine monofluoride cation

²Π

C_∞v

360

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

361

BrF

Bromine monofluoride

¹Σ

C_∞v

362

Br₂

Bromine diatomic

¹Σ_g

D_∞h

363

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

364

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

365

HCF

Fluoromethylene

¹A^'

C_s

366

HCF

Fluoromethylene

³A^"

C_s

367

HSiF

fluorosilylene

368

HSiCl

Chlorosilylene

369

HSiBr

monobromosilylene

370

HOF

Hypofluorous acid

¹A^'

C_s

371

HOCl

hypochlorous acid

¹A^'

C_s

372

HOCl⁺

hypochlorous acid cation

373

F₂H⁺

Fluorine, protonated

¹A^'

C_s

374

ClFH⁺

Chlorine fluoride, F-protonated

375

FClH⁺

Chlorine fluoride, Cl-protonated

376

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

377

CH₂Br

bromomethyl radical

378

CH₂F

fluoromethyl radical

²A

C_s

379

CH₂F⁺

fluoromethyl cation

380

CH₂Cl⁺

chloromethyl cation

381

CH₂Cl

chloromethyl radical

²A^'

C_s

382

CH₂Cl

chloromethyl radical

²B₁

C_2v

383

NH₂Cl

chloramine

¹A^'

C_s

384

CH₃F⁺

methyl fluoride cation

385

CH₃F

Methyl fluoride

¹A₁

C_3v

386

CH₃Cl

Methyl chloride

¹A₁

C_3v

387

CH₃Cl⁺

Methyl chloride cation

388

SiH₃F

monofluorosilane

¹A₁

C_3v

389

SiH₃Cl

chlorosilane

¹A₁

C₁

390

CH₃Br

methyl bromide

¹A₁

C_3v

391

GeH₃F

monofluorogermane

392

GeH₃Cl

monochlorogermane

393

NH₃Cl⁺

protonated monochloroammonia

394

CH₃ClH⁺

methyl chloride, protonated

395

NH₄Cl

Ammonium chloride

396

LiNe⁺

Lithium Neon cation

397

Ar₂

Argon diatomic

¹S_g

D_∞h

398

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

399

C₃

carbon trimer

¹Σ_g

D_∞h

400

C₃

carbon trimer

¹A₁

C_2v

401

SiC₂

Silicon dicarbide

402

C₃H₄

cyclopropene

¹A₁

C_2v

403

CH₂CCH₂

allene

¹A₁

D_2d

404

CH₃CCH

propyne

¹A^'

C_3v

405

C₃H₆

Cyclopropane

¹A₁^'

D_3h

406

CH₂CHCH₃

Propene

¹A^'

C_s

407

C₃H₇

n-Propyl radical

²A^"

C₁

408

C₃H₇⁺

cyclopropane, protonated

409

CH₃CHCH₃

Isopropyl radical

²A

C₂

410

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

411

C₃H₈

Propane

¹A₁

C_2v

412

Si₃H₈

trisilane

413

LiCN

lithium cyanide

¹Σ

C*V LiCN

414

ZnCN

Zinc monocyanide

²Σ

C_∞v

415

ZnNC

Zinc isocyanide

²Σ

C_∞v

416

AlCN

Aluminum monocyanide

417

AlNC

Aluminum isocyanide

418

CNN

Diazocarbene

419

N₃

azide radical

²Π_g

D_∞h

420

N₃⁺

azide cation

³Σ_g

D_∞h

421

N₃⁺

azide cation

³Σ

C_∞v

422

HN₃

hydrogen azide

¹A^'

C_s

423

HN₃⁺

Hydrazoic acid cation

424

HNCNH

diiminomethane

¹A

C₂

425

HNNNH⁺

1,2-Triazadienium

426

NH₂NN⁺

hydrazoic acid, protonated

427

CH₃CN

Acetonitrile

¹A₁

C_3v

428

HCNCH₂⁺

2H-Azirine cation

429

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

430

NH₂CNH⁺

cyanamide, cn protonated

431

NH₃CN⁺

cyanamide, amine protonated

432

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

433

CH₃CH₂NH₂

Ethylamine

434

Li₂O

dilithium oxide

¹Σ_g

D_∞h

435

Na₂O

disodium monoxide

¹Σ_g

Linear

436

Na₂O

disodium monoxide

¹A₁

C_2v

437

Na₂S

Sodium sulfide

438

Na₂S

Sodium sulfide

439

LiO₂

Lithium dioxide

440

NaO₂

Sodium superoxide

441

NCO

isocyanato radical

²Π

C_∞v

442

N₂O

Nitrous oxide

¹Σ

C_∞v

443

N₂O^-

Nitrous oxide anion

²A^'

C_s

444

CO₂

Carbon dioxide

¹Σ_g

D_∞h

445

OCS

Carbonyl sulfide

¹Σ

C_∞v

446

CS₂

Carbon disulfide

¹Σ_g

D_∞h

447

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

448

OCSe

Carbonyl selenide

¹Σ

C_∞v

449

SCSe

Carbon sulfide selenide

450

NO₂

Nitrogen dioxide

²A₁

C_2v

451

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

452

NSO

sulfinyl amidogen

453

SNO

Nitrogen oxide sulfide

454

O₃

Ozone

¹A₁

C_s

455

SO₂

Sulfur dioxide

¹A₁

C_2v

456

SSO

Disulfur monoxide

¹A^'

C_s

457

S₃

Sulfur trimer

¹A₁

C_2v

458

S₃

Sulfur trimer

459

SeO₂

Selenium dioxide

¹A₁

C_2v

460

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

461

HCCO

ketenyl radical

²Π

C_∞v

462

HCCO

ketenyl radical

²A^"

C_s

463

HCNO

fulminic acid

¹Σ

C_∞v

464

HOCO

Hydrocarboxyl radical

¹A^'

cis

465

HOCO

Hydrocarboxyl radical

¹A^'

trans

466

O₃H⁺

protonated ozone

¹A^'

C_s

467

O₃H⁺

protonated ozone

468

C₂H₂O

Oxirene

¹A₁

C_2v

469

CH₂CO

Ketene

¹A₁

C_2v

470

CH₂CS

Thioketene

471

Be(OH)₂

Beryllium hydroxide

472

H₂COO

Dioxymethyl radical

²A^'

C_s

473

H₂COO⁺

dioxymethyl cation

²A^'

C_s

474

HCOOH

Formic acid

¹A^'

C_s

475

HCOOH

Formic acid

476

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

477

BH₃CO

Borane carbonyl

¹A₁

C_3v

478

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

479

CH₂COH⁺

ketene, protonated

480

CH₂NOH

formaldoxime

¹A^'

C_s

481

CH₃NO

nitrosomethane

¹A^'

C_s

482

CNOH₃

1,2-oxaziridine

¹A

C₁

483

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

484

C₂H₄O

Ethylene oxide

¹A₁

C_2v

485

C₂H₄O⁺

ethylene oxide cation

486

CH₃CHO⁺

acetaldehyde cation

487

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

488

C₂H₄S

Thiirane

¹A₁

C_2v

489

CH₂CHSH

Ethenethiol

490

NH₂CHOH⁺

Formamide, O-protonated

491

HSCH₂SH

Methanedithiol

492

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

493

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

494

CH₃CH₂OH

Ethanol

¹A^'

C_s

495

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

496

CH₃CH₂SH

ethanethiol

¹A^'

C_s

497

CH₃CH₂SH

ethanethiol

¹A

C₁

498

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

499

CH₃SCH₃⁺

dimethyl sulfide cation

500

CNF

iso cyanogen fluoride

¹Σ

C_∞v

501

BrCN

Cyanogen bromide

¹Σ

C_∞v

502

FBO

Boron monofluoride monoxide

503

BeBr₂

Beryllium bromide

504

BF₂

Boron difluoride radical

²A₁

C_2v

505

FNO

Nitrosyl fluoride

¹A^'

C_s

506

ClNO

Nitrosyl chloride

¹A^'

C_s

507

FNS

Thionitrosyl fluoride

¹A^'

C_s

508

FSN

Thiazyl fluoride

¹A^'

C_s

509

OPCl

Phosphorus oxychloride

510

CF₂

Difluoromethylene

¹A₁

D_∞h

511

CFCl

chlorofluoromethylene

¹A^'

C_s

512

SiF₂

Silicon difluoride

¹A₁

C_2v

513

GeCl₂

Germanium dichloride

¹A₁

C_2v

514

FOO⁺

Fluorine dioxide cation

515

OClO

Chlorine dioxide

²B₁

D_∞h

516

OClO^-

Chlorine dioxide anion

¹A^'

C_s

517

ClSO

Sulfur chloride oxide

²A^"

C_s

518

BrOO

Bromine dioxide

519

OBrO

Bromine dioxide radical

²B₁

C_2v

520

PF₂

Phosphorus difluoride

521

PF₂⁺

Phosphorus difluoride cation

522

FClO

chlorosyl fluoride

¹A^'

C_s

523

ClOF

Chlorine hypofluorite

¹A^'

C_s

524

SF₂

sulfur difluoride

¹A₁

C_2v

525

SeF₂

Selenium difluoride

526

SeCl₂

Selenium Dichloride

527

SBr₂

Sulfur dibromide

528

SeBr₂

Selenium dibromide

529

Br₃^-

tribromide anion

530

SFCl

Sulfur chloride fluoride

531

HCCF

Fluoroacetylene

¹Σ

C_∞v

532

CHF₂

difluoromethyl radical

²A

C_s

533

CHF₂⁺

difluoromethyl cation

534

CHFCl

Chlorofluoromethyl radical

535

CHFCl⁺

Chlorofluoromethyl cation

536

CHCl₂⁺

dichloromethyl cation

537

NHF₂

difluoramine

538

NHCl₂

dichloroamine

539

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

540

SiH₂F₂

difluorosilane

541

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

542

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

543

CH₂Br₂

dibromomethane

¹A₁

C_2v

544

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

545

CH₃MgBr

Methyl Magnesium Bromide

546

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

547

CH₂FOH

fluoromethanol

548

C₂H₅Br

Ethyl bromide

¹A^'

C_s

549

C₄

Carbon tetramer

³Σ_g

D_∞h

550

C₄

Carbon tetramer

551

C₄H₄

Tetrahedrane

552

C₄H₆

1-Methylcyclopropene

¹A

C₁

553

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

554

C₂N₂

Cyanogen

¹Σ_g

D_∞h

555

As₄

Arsenic tetramer

¹A₁

T_d

556

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

557

H₂CNCN

cyanamide, methylene

558

HNCCNH

Ethenediimine

559

C₂H₅CN

ethyl cyanide

¹A^'

C_s

560

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

561

N(SiH₃)₃

trisilylamine

562

C₃O

Tricarbon monoxide

¹Σ

C_∞v

563

ONNO

NO dimer

¹A_g

trans C2H

564

ONNO

NO dimer

¹A₁

cis C2V

565

S₂N₂

Disulfur dinitride

¹A_G

D_2h

566

NO₃^-

nitrate anion

¹A₁^'

D_3h

567

SO₃

Sulfur trioxide

¹A₁^'

D_3h

568

SO₃^--

Sulfate dianion

569

S₄

Sulfur tetramer

570

S₄

Sulfur tetramer

571

S₄

Sulfur tetramer

572

HNO₃

Nitric acid

¹A^'

C_s

573

C₃H₂O

Propadienal

574

C₃H₂O

Propadienal

575

C₂H₂O₂

Ethanedial

¹A_g

C_2h

576

C₂H₃NO

Nitrosoethylene

577

CH₃NCO

methylisocyante

578

CH₃NO₂

Methane, nitro-

¹A^'

C_s

579

H₃AlO₃

Aluminum hydroxide

580

CH₂CHCHO

Acrolein

¹A^'

C_s

581

CH₂CHCHO

Acrolein

582

NH₂CONH₂

Urea

¹A₁

C_2v

583

CH₃CH₂CHO

Propanal

¹A^'

C_s

584

CH₃COCH₃

Acetone

¹A₁

C_2v

585

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

586

C₃H₇OH

1-Propanol

587

Li₂F₂

Lithium fluoride dimer

588

CF₂O

Carbonic difluoride

¹A₁

C_2v

589

CF₂O⁺

Carbonic difluoride cation

590

BF₃⁺

boron trifluoride cation

591

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

592

BCl₃⁺

Boron Trichloride cation

593

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

594

CF₂Cl

difluorochloromethyl radical

595

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

596

CFCl₂

dichlorofluoromethyl radical

597

ClO₂F

Chloryl fluoride

¹A^'

C_s

598

SSCl₂

Thiothionyl chloride

599

NF₃

Nitrogen trifluoride

¹A₁

C_3v

600

NCl₃

nitrogen trichloride

¹A₁

C_3v

601

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

602

HClO₃

Chloric Acid

¹A^'

C_s

603

HClO₃

Chloric Acid

¹A

C₁

604

CHF₃

Methane, trifluoro-

¹A₁

C_3v

605

SiHF₃

trifluorosilane

606

CHCl₃

Chloroform

¹A₁

C_3v

607

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

608

CHFClBr

fluorochlorobromomethane

¹A

C₁

609

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

610

AsF₃H⁺

Arsenic trifluoride, protonated

611

CHBrCHBr

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

612

CHBrCHBr

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

613

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

614

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

615

CH₂CHCH₂F

Allyl Fluoride

616

CH₂CHCH₂F

Allyl Fluoride

617

CH₃CHCHF

trans-1-Fluoro-1-propene

618

CH₂FCH₂OH

2-fluoroethanol

619

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

620

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

621

B₅H₉

pentaborane9

622

C₅H₄

pentatetraene

623

C₅H₈

Bicyclo[1.1.1]pentane

624

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

625

B₂O₃

diboron trioxide

626

C₃H₃NO

Isoxazole

¹A^'

C_s

627

C₄H₄O

Furan

¹A₁

C₂

628

CH₂CHSCHCH₂

Divinyl sulfide

629

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

630

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

631

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

632

GeF₄

Germanium tetrafluoride

¹A₁

T_d

633

CCl₄

Carbon tetrachloride

¹A₁

T_d

634

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

635

CH₂ClCCCl

1,3-dichloropropyne

636

CHCl₂CCH

3,3-dichloropropyne

637

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

638

C₂H₂N₂O

Furazan

639

C₆H₆

Benzene

¹A_1g

D_6h

640

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

641

C₃H₂O₃

vinylene carbonate

642

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

643

C₅H₆O

2H-Pyran

644

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

645

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

646

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

647

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

648

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

649

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

650

C₅H₄O₂

furfural

¹A^'

OCCO cis

651

C₅H₄O₂

furfural

¹A^'

OCCO trans

652

C₆H₁₂O

Oxepane

653

C₈H₈

cubane

¹A_1G

O_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	Li	Lithium atom	li
12	Li⁺	Lithium atom cation	li+
13	Na	Sodium atom	na
14	Na^-	Sodium atom anion	na-
15	Na⁺	Sodium atom cation	na+
16	K	Potassium atom	k
17	K^-	Potassium atom anion	k-
18	K⁺	Potassium atom cation	k+
19	Cu	Copper atom	cu
20	Cu^-	Copper atom anion	cu-
21	Cu⁺	Copper atom cation	cu+
22	LiH	Lithium Hydride	lih
23	LiH^-	lithium hydride anion	lih-
24	NaH	sodium hydride	nah
25	NaH^-	sodium hydride anion	nah-
26	NaH⁺	sodium hydride cation	nah+
27	KH	Potassium hydride	kh
28	KH⁺	Potassium hydrogen cation	kh+
29	CuH	Copper monohydride	cuh
30	Be	Beryllium atom	be
31	Be^-	Beryllium atom anion	be-
32	Be⁺	Beryllium atom cation	be+
33	Mg	Magnesium atom	mg
34	Mg^-	Magnesium atom anion	mg-
35	Mg⁺	Magnesium atom cation	mg+
36	Ca	Calcium atom	ca
37	Ca^-	Calcium atom anion	ca-
38	Ca⁺	Calcium atom cation	ca+
39	Zn	Zinc atom	zn
40	Zn^-	Zinc atom anion	zn-
41	Zn⁺	Zinc atom cation	zn+
42	BeH	beryllium monohydride	beh
43	BeH^-	berylium monohydride anion	beh-
44	BeH⁺	beryllium monohydride cation	beh+
45	MgH^-	magnesium monohydride anion	mgh-
46	MgH⁺	magnesium monohydride cation	mgh+
47	CaH	Calcium monohydride	cah
48	CaH⁺	Calcium monohydride cation	cah+
49	TiH	Titanium monohydride	tih
50	ZnH	Zinc monohydride	znh
51	BeH₂	beryllium dihydride	beh2
52	CaH₂	Calcium Hydride	cah2
53	ZnH₂	Zinc hydride	znh2
54	B	Boron atom	b
55	B^-	Boron atom anion	b-
56	B⁺	Boron atom cation	b+
57	Sc	Scandium atom	sc
58	Sc⁺	Scandium cation	sc+
59	BH^-	boron monohydride anion	bh-
60	BH⁺	boron monohydride cation	bh+
61	AlH	aluminum monohydride	alh
62	AlH^-	aluminum monohydride anion	alh-
63	AlH⁺	aluminum monohydride cation	alh+
64	ScH	Scandium monohydride	sch
65	ScH⁺	Scandium monohydride cation	sch+
66	BH₂	boron dihydride	bh2
67	BH₂^-	boron dihydride anion	bh2-
68	BH₂⁺	Boron dihydride cation	bh2+
69	AlH₂	aluminum dihydride	alh2
70	AlH₂^-	aluminum dihydride anion	alh2-
71	AlH₂⁺	aluminum dihydride cation	alh2+
72	BH₃	boron trihydride	bh3
73	BH₃^-	boron trihydride anion	bh3-
74	AlH₃⁺	aluminum trihydride cation	alh3+
75	ScH₃	Scandium trihydride	sch3
76	GaH₃	Gallium trihydride	gah3
77	AlH₄^-	Aluminum tetrahydride anion	alh4-
78	C^-	Carbon atom anion	c-
79	C⁺	Carbon atom cation	c+
80	Si	Silicon atom	si
81	Si⁺	Silicon atom cation	si+
82	Ti	Titanium atom	ti
83	Ti^-	Titanium atom anion	ti-
84	Ti⁺	Titanium atom cation	ti+
85	Sn	Tin atom	sn
86	Sn⁺	Tin cation	sn+
87	CH^-	methylidyne anion	ch-
88	CH⁺	Methylidyne cation	ch+
89	SiH^-	silicon monohydride anion	sih-
90	CH₂	Methylene	ch2
91	CH₂⁺	methylene cation	ch2+
92	SiH₂	silicon dihydride	sih2
93	SiH₂^-	silicon dihydride anion	sih2-
94	SiH₂⁺	silicon dihydride cation	sih2+
95	GeH₂^-	germylene anion	geh2-
96	CH₃^-	methyl anion	ch3-
97	CH₃⁺	methyl cation	ch3+
98	SiH₃^-	Silyl anion	sih3-
99	CD₄	methane-d4	cd4
100	CH₂D₂	methane-d2	ch2d2
101	CH₃D	methane-d	ch3d
102	CH₄⁺	Methane cation	ch4+
103	CHD₃	methane-d3	chd3
104	SiH₄⁺	Silane cation	sih4+
105	SnH₄	Stannane	snh4
106	N^-	Nitrogen atom anion	n-
107	N⁺	Nitrogen atom cation	n+
108	P^-	Phosphorus atom anion	p-
109	P⁺	Phosphorus atom cation	p+
110	V	Vanadium atom	v
111	Sb	Antimony atom	sb
112	NH	Imidogen	nh
113	NH^-	Imidogen anion	nh-
114	NH⁺	imidogen cation	nh+
115	PH^-	phosphorus monohydride anion	ph-
116	PH⁺	phosphorus monohydride cation	ph+
117	AsH⁺	Arsenic monohydride cation	ash+
118	SbH	Antimony monohydride	sbh
119	ND₂	Amidogen-d2	nd2
120	NH₂^-	amino anion	nh2-
121	PH₂	Phosphino radical	ph2
122	PH₂^-	Phosphino anion	ph2-
123	PH₂⁺	Phosphino cation	ph2+
124	AsH₂	Arsenic dihydride	ash2
125	AsH₂⁺	Arsenic dihydride cation	ash2+
126	ND₃	Ammonia-d3	nd3
127	NH₃⁺	ammonia cation	nh3+
128	SbH₃	Stibine	sbh3
129	O^-	Oxygen atom anion	o-
130	O⁺	Oxygen atom cation	o+
131	Cr	Chromium atom	cr
132	Te	Tellurium atom	te
133	Te⁺	Tellurium atom cation	te+
134	DO	Hydroxyl-d	od
135	DS	Mercapto-d	ds
136	HS	Mercapto radical	hs
137	TeH	Telluryl radical	teh
138	D₂O	Deuterium oxide	d2o
139	D₂S	Hydrogen sulfide-d2	d2s
140	H₂S^-	Hydrogen sulfide anion	h2s-
141	H₂Te	Hydrogen Telluride	h2te
142	Mn	Manganese atom	mn
143	I	Iodine atom	iodine
144	I^-	Iodine atom anion	iodine-
145	I⁺	Iodine atom cation	iodine+
146	DF	Hydrofluoric acid-d	df
147	DCl	Hydrochloric acid-d	dcl
148	HI	Hydrogen iodide	hi
149	HI⁺	Hydrogen iodide cation	hi+
150	H₂F⁺	dihydrogen fluoride cation	h2f+
151	H₂I⁺	Iodonium	h2i+
152	Ne	Neon atom	ne
153	Ne^-	Neon atom anion	ne-
154	Ne⁺	Neon atom cation	ne+
155	Ar	Argon atom	ar
156	Ar^-	Argon atom anion	ar-
157	Ar⁺	Argon atom cation	ar+
158	Fe	Iron atom	fe
159	Xe	Xenon atom	xe
160	NeH	neon hydrogen	neh
161	NeH⁺	neon hydrogen cation	neh+
162	XeH⁺	Xenon, protonated	xeh+
163	Co	Cobalt atom	cobalt
164	Ni	Nickel atom	ni
165	Li₂	Lithium diatomic	li2
166	Li₂^-	lithium diatomic anion	li2-
167	Li₂⁺	lithium diatomic cation	li2+
168	NaLi^-	lithium sodium anion	lina-
169	NaLi⁺	lithium sodium cation	lina+
170	LiK	Lithium Potassium	lik
171	NaK	Sodium Potassium	nak
172	NaK⁺	Sodium Potassium diatomic cation	nak+
173	K₂	Potassium diatomic	k2
174	Cu₂	Copper diatomic	cu2
175	LiBe	Lithium Beryllium	libe
176	LiMg	Lithium magnesium	limg
177	NaBe	Sodium Beryllium	nabe
178	NaMg	Sodium Magnesium	namg
179	Be₂	Beryllium diatomic	be2
180	Be₂^-	Beryllium diatomic anion	be2-
181	Be₂⁺	Beryllium diatomic cation	be2+
182	Mg₂	Magnesium diatomic	mg2
183	Mg₂^-	magnesium diatomic anion	mg2-
184	Mg₂⁺	magnesium diatomic cation	mg2+
185	Ca₂	Calcium diatomic	ca2
186	LiB	Lithium boride	lib
187	BeB	Beryllium monoboride	beb
188	B₂	Boron diatomic	b2
189	B₂^-	Boron diatomic anion	b2-
190	B₂⁺	Boron diatomic cation	b2+
191	Al₂	Aluminum diatomic	al2
192	Al₂^-	aluminum diatomic anion	al2-
193	Al₂⁺	aluminum diatomic cation	al2+
194	Ga₂	Gallium diatomic	ga2
195	LiBH₄	Lithium borohydride	libh4
196	Al₂H₆	dialane	al2h6
197	Ga₂H₆	digallane	ga2h6
198	LiC	Lithium Carbide	lic
199	BeC	Beryllium Carbide	bec
200	BC	boron monocarbide	bc
201	BC^-	boron monocarbide anion	bc-
202	BC⁺	boron monocarbide cation	bc+
203	AlC	Aluminum carbide	alc
204	C₂	Carbon diatomic	c2
205	C₂^-	carbon diatomic anion	c2-
206	C₂⁺	carbon diatomic cation	c2+
207	SiC	silicon monocarbide	sic
208	SiC^-	silicon monocarbide anion	sic-
209	SiC⁺	silicon monocarbide cation	sic+
210	Si₂	Silicon diatomic	si2
211	Si₂^-	silcon diatomic anion	si2-
212	Si₂⁺	silcon diatomic cation	si2+
213	Ge₂	Germanium diatomic	ge2
214	C₂H⁺	Ethynyl cation	c2h+
215	ZnCH₂	Zinc methylene	znch2
216	CCH₂	vinylidene	vinylidene
217	CuCH₃	monomethyl copper	cuch3
218	ZnCH₃	Zinc monomethyl	znch3
219	C₂H₄^-	Ethylene anion	c2h4-
220	CH₃CH	methylmethylene	ch3ch
221	CH₂SiH₂	silaethylene	ch2sih2
222	C₂H₅^-	Ethyl anion	c2h5-
223	C₂H₅⁺	Ethyl cation	c2h5+
224	C₂H₆⁺	ethane cation	c2h6+
225	CH₃SiH₃	methyl silane	ch3sih3
226	GeH₃CH₃	methyl germane	geh3ch3
227	C₂H₇⁺	Ethane, protonated	c2h7+
228	LiN⁺	Lithium Nitride cation	lin+
229	BeN	Beryllium mononitride	ben
230	BeN^-	Beryllium mononitride anion	ben-
231	BeN⁺	Beryllium mononitride cation	ben+
232	BN^-	boron nitride anion	bn-
233	AlN^-	aluminum mononitride anion	aln-
234	AlN⁺	aluminum mononitride cation	aln+
235	AlP	Aluminum monophosphide	alp
236	GaN	Gallium mononitride	gan
237	BN	boron nitride	bn
238	BN⁺	boron nitride cation	bn+
239	AlN	Aluminum nitride	aln
240	CN^-	cyanide anion	cn-
241	CN⁺	Cyano cation	cn+
242	CP	Carbon monophosphide	cp
243	CP^-	carbon monophosphide anion	cp-
244	CP⁺	carbon monophosphide cation	cp+
245	SiN	Silicon nitride	sin
246	SiN^-	silicon mononitride anion	sin-
247	SiN⁺	silicon mononitride cation	sin+
248	SiP^-	Silicon monophosphide anion	sip-
249	SiP⁺	Silicon monophosphide cation	sip+
250	TiN	Titanium mononitride	tin
251	N₂⁺	diatomic nitrogen cation	n2+
252	PN^-	phosphorus nitride anion	pn-
253	PN⁺	phosphorus nitride cation	pn+
254	P₂	Phosphorus diatomic	p2
255	P₂^-	phosphorus diatomic anion	p2-
256	P₂⁺	phosphorus diatomic cation	p2+
257	AsN	Arsenic mononitride	asn
258	AsP	Arsenic monophosphide	asp
259	SbN	Antimony nitride	sbn
260	As₂	Arsenic diatomic	as2
261	HNB	hydrogen nitrogen boron	hnb
262	HNC	hydrogen isocyanide	hnc
263	HCN^-	Hydrogen cyanide anion	hcn-
264	HCP	Phosphaethyne	hcp
265	NNH	Dinitrogen monohydride	nnh
266	HPO	Hydrogen phosphorus oxide	hpo
267	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
268	CNH₂	Aminomethylidyne radical	cnh2
269	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
270	H₂CN	Dihydrogen cyanide radical	h2cn
271	H₂CN⁺	hydrocyanonium cation	h2cn+
272	HCNH	methyleneazane	hcnh
273	HCNH⁺	N-protonated HCN	hcnh+
274	N₂H₂	(E)-diazene	n2h2
275	N₂H₂	(Z)-Diazene	n2h2z
276	CH₂PH	Phosphaethene	ch3p
277	N₂H₄⁺	hydrazine cation	n2h4+
278	P₂H₄	Diphosphine	p2h4
279	CH₃NH₂⁺	methyl amine cation	ch3nh2+
280	CH₃PH₂	Methyl phosphine	ch3ph2
281	CH₃NH₃⁺	protonated methylamine	ch3nh3+
282	NH₃NH₃	Ammonia Dimer	nh3nh3
283	LiO	lithium oxide	lio
284	LiO^-	lithium oxide anion	lio-
285	LiO⁺	lithium oxide cation	lio+
286	LiS	Lithium monosulfide	lis
287	LiS⁺	Lithium sulfide cation	lis+
288	NaO	sodium monoxide	nao
289	NaO^-	sodium oxide anion	nao-
290	NaO⁺	sodium oxide cation	nao+
291	KO	Potassium monoxide	ko
292	KO⁺	Potassium monoxide cation	ko+
293	NaS	Sodium sulfide	nas
294	CuO	Copper Monoxide	cuo
295	BeO	beryllium oxide	beo
296	BeO^-	Beryllium monoxide anion	beo-
297	BeO⁺	Beryllium monoxide cation	beo+
298	BeS	beryllium sulfide	bes
299	MgO	magnesium oxide	mgo
300	MgO^-	magnesium oxide anion	mgo-
301	MgO⁺	magnesium oxide cation	mgo+
302	MgS	magnesium sulfide	mgs
303	MgS^-	magnesium sulfide anion	mgs-
304	MgS⁺	magnesium sulfide cation	mgs+
305	CaS	Calcium sulfide	cas
306	ZnO	zinc monoxide	zno
307	ZnS	Zinc sulfide	zns
308	BeS^-	Beryllium monosulfide anion	bes-
309	BeS⁺	Beryllium monosulfide cation	bes+
310	BO^-	boron monoxide anion	bo-
311	AlO	Aluminum monoxide	alo
312	AlO^-	Aluminum monoxide anion	alo-
313	AlO⁺	aluminum monoxide cation	alo+
314	BS	boron sulfide	bs
315	BS^-	boron monosulfide anion	bs-
316	BS⁺	boron monosulfide cation	bs+
317	AlS	Aluminum sulfide	als
318	AlS^-	aluminum monosulfide anion	als-
319	AlS⁺	aluminum monosulfide cation	als+
320	ScO	Scandium monoxide	sco
321	BO⁺	boron monoxide cation	bo+
322	CS	carbon monosulfide	cs
323	CS^-	carbon monosulfide anion	cs-
324	CS⁺	carbon monosulfide cation	cs+
325	SiO^-	silicon monoxide anion	sio-
326	SiO⁺	silicon monoxide cation	sio+
327	SiS^-	silicon monosulfide anion	sis-
328	SiS⁺	silicon monosulfide cation	sis+
329	TiO	Titanium monoxide	tio
330	CSe^-	Carbon monoselenide anion	cse-
331	CSe⁺	Carbon monoselenide cation	cse+
332	NS^-	nitrogen sulfide anion	ns-
333	NS⁺	nitrogen sulfide cation	ns+
334	PO^-	phosphorus monoxide anion	po-
335	PO⁺	phosphorus monoxide cation	po+
336	PS^-	phosphorus monosulfide anion	ps-
337	PS⁺	phosphorus monosulfide cation	ps+
338	VO	Vanadium monoxide	vo
339	AsO	Arsenic monoxide	aso
340	O₂⁺	diatomic oxygen cation	o2+
341	SO^-	sulfur monoxide anion	so-
342	S₂^-	sulfur diatomic anion	s2-
343	S₂⁺	sulfur diatomic cation	s2+
344	SeO^-	selenium monoxide anion	seo-
345	SeO⁺	selenium monoxide cation	seo+
346	SeS	Selenium monosulfide	ses
347	SeS^-	selenium monosulfide anion	ses-
348	SeS⁺	selenium monosulfide cation	ses+
349	TeO	Tellurium monoxide	teo
350	Se₂^-	selenium diatomic anion	se2-
351	Se₂⁺	selenium diatomic cation	se2+
352	Te₂	Tellurium diatomic	te2
353	NaOH	sodium hydroxide	naoh
354	KOH	Potassium hydroxide	koh
355	MgOH	magnesium hydroxide	mgoh
356	CaOH	Calcium monohydroxide	caoh
357	HCS	Thioformyl radical	hcs
358	HCS^-	Thioformyl anion	hcs-
359	HCS⁺	Thioformyl cation	hcs+
360	HNO^-	Nitrosyl hydride anion	hno-
361	HNS	Sulfur imide	hns
362	HNS^-	Sulfur imide anion	hns-
363	HO₂	Hydroperoxy radical	ho2
364	HO₂^-	Hydroperoxy anion	ho2-
365	HS₂	Thiosulfeno radical	hs2
366	HOCH	hydroxycarbene	hoch
367	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
368	CH₂OH	Hydroxymethyl radical	ch2oh
369	CH₃O	Methoxy radical	ch3o
370	CH₃S	thiomethoxy	ch3s
371	NH₃O	Ammonia Oxide	nh3o
372	H₂POH	Phosphinous acid	h2poh
373	H₃PO	Phosphine oxide	h3po
374	NH₃S	sulfidoazane	nh3s
375	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
376	CH₃OH^-	Methyl alcohol anion	ch3oh-
377	CH₃SeH	Methane selenol	ch3seh
378	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
379	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
380	H₂ONH₃	Water Ammonia Dimer	h2onh3
381	LiCl^-	lithium chloride anion	licl-
382	LiCl⁺	lithium chloride cation	licl+
383	NaF	sodium fluoride	naf
384	NaF^-	sodium fluoride anion	naf-
385	KF	Potassium Fluoride	kf
386	NaCl	Sodium Chloride	nacl
387	NaCl^-	sodium chloride anion	nacl-
388	NaCl⁺	sodium chloride cation	nacl+
389	KCl	Potassium Chloride	kcl
390	CuF	Copper monofluoride	cuf
391	LiBr^-	lithium bromide anion	libr-
392	LiBr⁺	lithium bromide cation	libr+
393	CuCl	Copper monochloride	cucl
394	NaBr	Sodium Bromide	nabr
395	NaBr^-	sodium bromide anion	nabr-
396	NaBr⁺	sodium bromide cation	nabr+
397	KBr	Potassium Bromide	kbr
398	LiI	Lithium Iodide	lii
399	NaI	Sodium Iodide	nai
400	KI	Potassium Iodide	ki
401	LiF^-	lithium fluoride anion	lif-
402	BeF	Beryllium monofluoride	bef
403	BeF^-	Beryllium monofluoride anion	bef-
404	BeF⁺	Beryllium monofluoride cation	bef+
405	BeCl	beryllium monochloride	becl
406	MgF	Magnesium monofluoride	mgf
407	MgF^-	magnesium fluoride anion	mgf-
408	MgF⁺	magnesium fluoride cation	mgf+
409	CaF	Calcium monofluoride	caf
410	MgCl	magnesium monochloride	mgcl
411	MgCl^-	magnesium monochloride anion	mgcl-
412	MgCl⁺	magnesium monochloride cation	mgcl+
413	CaCl	calcium monochloride	cacl
414	TiCl	Titanium Monochloride	ticl
415	ZnF^-	Zinc monofluoride anion	znf-
416	ZnF⁺	Zinc monofluoride cation	znf+
417	ZnCl	Zinc monochloride	zncl
418	BeCl^-	beryllium monochloride anion	becl-
419	BeCl⁺	beryllium monochloride cation	becl+
420	BF^-	Boron monofluoride anion	bf-
421	BF⁺	Boron monofluoride cation	bf+
422	AlF^-	Aluminum monofluoride anion	alf-
423	AlF⁺	Aluminum monofluoride cation	alf+
424	BCl	boron monochloride	bcl
425	BCl^-	boron monochloride anion	bcl-
426	BCl⁺	boron monochloride cation	bcl+
427	AlCl	Aluminum monochloride	alcl
428	AlCl^-	aluminum monochloride anion	alcl-
429	AlCl⁺	aluminum monochloride cation	alcl+
430	ScF	Scandium monofluoride	scf
431	BBr	Boron monobromide	bbr
432	AlI	Aluminum monoiodide	ali
433	CF^-	carbon monofluoride anion	cf-
434	CF⁺	carbon monofluoride cation	cf+
435	CCl	carbon monochloride	ccl
436	CCl^-	carbon monochloride anion	ccl-
437	CCl⁺	carbon monochloride cation	ccl+
438	SiF^-	silicon monofluoride anion	sif-
439	SiCl^-	silicon monochloride anion	sicl-
440	SiCl⁺	silicon monochloride cation	sicl+
441	NF	nitrogen fluoride	nf
442	NF^-	nitrogen monofluorine anion	nf-
443	NF⁺	nitrogen monofluoirde cation	nf+
444	NCl^-	nitrogen monochloride anion	ncl-
445	NCl⁺	nitrogen monochloride cation	ncl+
446	PF	phosphorus monofluoride	pf
447	PF^-	phosphorus monofluoride anion	pf-
448	PF⁺	phosphorus monofluoride cation	pf+
449	PCl	phosphorus chloride	pcl
450	PCl^-	phosphorus monochloride anion	pcl-
451	PCl⁺	phosphorus monochloride cation	pcl+
452	AsF	Arsenic monofluoride	asf
453	NBr	nitrogen monobromide	nbr
454	SbF	Antimony monofluoride	sbf
455	SbCl	Antimony monochloride	sbcl
456	FO^-	flourine oxide anion	fo-
457	FO⁺	fluorine monoxide cation	fo+
458	ClO^-	chlorine monoxide anion	clo-
459	SF^-	sulfur monofluoride anion	sf-
460	SCl	sulfur monochloride	scl
461	SCl^-	sulfur monochloride anion	scl-
462	BrO^-	Bromine monoxide anion	bro-
463	SeF	Selenium monofluoride	sef
464	IO	Iodine monoxide	io
465	ClF^-	clorine monofluoride anion	clf-
466	Cl₂	Chlorine diatomic	cl2
467	Cl₂^-	chlorine diatomic anion	cl2-
468	BrF^-	bromine fluoride anion	brf-
469	BrF⁺	bromine fluoride cation	brf+
470	BrCl^-	bromine chloride anion	brcl-
471	BrCl⁺	bromine chloride cation	brcl+
472	IF	Iodine monofluoride	if
473	ICl	Iodine monochloride	icl
474	IBr	Iodine monobromide	ibr
475	I₂	Iodine diatomic	i2
476	I₂⁺	Iodine diatomic cation	i2+
477	HCCl	Chloromethylene	hccl
478	CHBr	bromomethylene	chbr
479	DOCl	Hypochlorous acid-d	docl
480	HOBr	Hypobromous acid	hobr
481	HOBr⁺	Hypobromous acid cation	hobr+
482	HOI	Hypoiodous acid	hoi
483	FHF	Hydrogen difluoride	fhf
484	FHF^-	Hydrogen difluoride anion	fhf-
485	NH₂F	monofluoroamine	nh2f
486	H₂F₂	Hydrogen fluoride dimer	h2f2
487	CD₃F	methylfluoride-d3	cd3f
488	CD₃Cl	methyl chloride d3	cd3cl
489	SiH₃Br	bromosilane	sih3br
490	CH₃I	methyl iodide	ch3i
491	SiH₃I	Silyl Iodide	sih3i
492	Ne₂	Neon diatomic	ne2
493	Ne₂⁺	Neon diatomic cation	ne2+
494	Li₃	Lithium trimer	li3
495	Li₃⁺	Lithium trimer cation	li3+
496	C₃⁺	carbon trimer cation	c3+
497	C₃H₃	cyclopropenyl radical	cpr
498	C₃H₃	Propargyl radical	propargyl
499	C₃H₃^-	Propargyl anion	c3h3-
500	C₃H₃⁺	cyclopropenyl cation	cpr+

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+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Scandium atom

Sc⁺

Scandium cation

sc+

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

ScH⁺

Scandium monohydride cation

sch+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

CH₂

Methylene

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

100

CH₂D₂

methane-d2

ch2d2

101

CH₃D

methane-d

ch3d

102

CH₄⁺

Methane cation

ch4+

103

CHD₃

methane-d3

chd3

104

SiH₄⁺

Silane cation

sih4+

105

SnH₄

Stannane

snh4

106

N^-

Nitrogen atom anion

107

N⁺

Nitrogen atom cation

108

P^-

Phosphorus atom anion

109

P⁺

Phosphorus atom cation

110

Vanadium atom

111

Antimony atom

112

Imidogen

113

NH^-

Imidogen anion

nh-

114

NH⁺

imidogen cation

nh+

115

PH^-

phosphorus monohydride anion

ph-

116

PH⁺

phosphorus monohydride cation

ph+

117

AsH⁺

Arsenic monohydride cation

ash+

118

SbH

Antimony monohydride

sbh

119

ND₂

Amidogen-d2

nd2

120

NH₂^-

amino anion

nh2-

121

PH₂

Phosphino radical

ph2

122

PH₂^-

Phosphino anion

ph2-

123

PH₂⁺

Phosphino cation

ph2+

124

AsH₂

Arsenic dihydride

ash2

125

AsH₂⁺

Arsenic dihydride cation

ash2+

126

ND₃

Ammonia-d3

nd3

127

NH₃⁺

ammonia cation

nh3+

128

SbH₃

Stibine

sbh3

129

O^-

Oxygen atom anion

130

O⁺

Oxygen atom cation

131

Chromium atom

132

Tellurium atom

133

Te⁺

Tellurium atom cation

te+

134

Hydroxyl-d

135

Mercapto-d

136

Mercapto radical

137

TeH

Telluryl radical

teh

138

D₂O

Deuterium oxide

d2o

139

D₂S

Hydrogen sulfide-d2

d2s

140

H₂S^-

Hydrogen sulfide anion

h2s-

141

H₂Te

Hydrogen Telluride

h2te

142

Manganese atom

143

Iodine atom

iodine

144

I^-

Iodine atom anion

iodine-

145

I⁺

Iodine atom cation

iodine+

146

Hydrofluoric acid-d

147

DCl

Hydrochloric acid-d

dcl

148

Hydrogen iodide

149

HI⁺

Hydrogen iodide cation

hi+

150

H₂F⁺

dihydrogen fluoride cation

h2f+

151

H₂I⁺

Iodonium

h2i+

152

Neon atom

153

Ne^-

Neon atom anion

ne-

154

Ne⁺

Neon atom cation

ne+

155

Argon atom

156

Ar^-

Argon atom anion

ar-

157

Ar⁺

Argon atom cation

ar+

158

Iron atom

159

Xenon atom

160

NeH

neon hydrogen

neh

161

NeH⁺

neon hydrogen cation

neh+

162

XeH⁺

Xenon, protonated

xeh+

163

Cobalt atom

cobalt

164

Nickel atom

165

Li₂

Lithium diatomic

li2

166

Li₂^-

lithium diatomic anion

li2-

167

Li₂⁺

lithium diatomic cation

li2+

168

NaLi^-

lithium sodium anion

lina-

169

NaLi⁺

lithium sodium cation

lina+

170

LiK

Lithium Potassium

lik

171

NaK

Sodium Potassium

nak

172

NaK⁺

Sodium Potassium diatomic cation

nak+

173

K₂

Potassium diatomic

174

Cu₂

Copper diatomic

cu2

175

LiBe

Lithium Beryllium

libe

176

LiMg

Lithium magnesium

limg

177

NaBe

Sodium Beryllium

nabe

178

NaMg

Sodium Magnesium

namg

179

Be₂

Beryllium diatomic

be2

180

Be₂^-

Beryllium diatomic anion

be2-

181

Be₂⁺

Beryllium diatomic cation

be2+

182

Mg₂

Magnesium diatomic

mg2

183

Mg₂^-

magnesium diatomic anion

mg2-

184

Mg₂⁺

magnesium diatomic cation

mg2+

185

Ca₂

Calcium diatomic

ca2

186

LiB

Lithium boride

lib

187

BeB

Beryllium monoboride

beb

188

B₂

Boron diatomic

189

B₂^-

Boron diatomic anion

b2-

190

B₂⁺

Boron diatomic cation

b2+

191

Al₂

Aluminum diatomic

al2

192

Al₂^-

aluminum diatomic anion

al2-

193

Al₂⁺

aluminum diatomic cation

al2+

194

Ga₂

Gallium diatomic

ga2

195

LiBH₄

Lithium borohydride

libh4

196

Al₂H₆

dialane

al2h6

197

Ga₂H₆

digallane

ga2h6

198

LiC

Lithium Carbide

lic

199

BeC

Beryllium Carbide

bec

200

boron monocarbide

201

BC^-

boron monocarbide anion

bc-

202

BC⁺

boron monocarbide cation

bc+

203

AlC

Aluminum carbide

alc

204

C₂

Carbon diatomic

205

C₂^-

carbon diatomic anion

c2-

206

C₂⁺

carbon diatomic cation

c2+

207

SiC

silicon monocarbide

sic

208

SiC^-

silicon monocarbide anion

sic-

209

SiC⁺

silicon monocarbide cation

sic+

210

Si₂

Silicon diatomic

si2

211

Si₂^-

silcon diatomic anion

si2-

212

Si₂⁺

silcon diatomic cation

si2+

213

Ge₂

Germanium diatomic

ge2

214

C₂H⁺

Ethynyl cation

c2h+

215

ZnCH₂

Zinc methylene

znch2

216

CCH₂

vinylidene

217

CuCH₃

monomethyl copper

cuch3

218

ZnCH₃

Zinc monomethyl

znch3

219

C₂H₄^-

Ethylene anion

c2h4-

220

CH₃CH

methylmethylene

ch3ch

221

CH₂SiH₂

silaethylene

ch2sih2

222

C₂H₅^-

Ethyl anion

c2h5-

223

C₂H₅⁺

Ethyl cation

c2h5+

224

C₂H₆⁺

ethane cation

c2h6+

225

CH₃SiH₃

methyl silane

ch3sih3

226

GeH₃CH₃

methyl germane

geh3ch3

227

C₂H₇⁺

Ethane, protonated

c2h7+

228

LiN⁺

Lithium Nitride cation

lin+

229

BeN

Beryllium mononitride

ben

230

BeN^-

Beryllium mononitride anion

ben-

231

BeN⁺

Beryllium mononitride cation

ben+

232

BN^-

boron nitride anion

bn-

233

AlN^-

aluminum mononitride anion

aln-

234

AlN⁺

aluminum mononitride cation

aln+

235

AlP

Aluminum monophosphide

alp

236

GaN

Gallium mononitride

gan

237

boron nitride

238

BN⁺

boron nitride cation

bn+

239

AlN

Aluminum nitride

aln

240

CN^-

cyanide anion

cn-

241

CN⁺

Cyano cation

cn+

242

Carbon monophosphide

243

CP^-

carbon monophosphide anion

cp-

244

CP⁺

carbon monophosphide cation

cp+

245

SiN

Silicon nitride

sin

246

SiN^-

silicon mononitride anion

sin-

247

SiN⁺

silicon mononitride cation

sin+

248

SiP^-

Silicon monophosphide anion

sip-

249

SiP⁺

Silicon monophosphide cation

sip+

250

TiN

Titanium mononitride

tin

251

N₂⁺

diatomic nitrogen cation

n2+

252

PN^-

phosphorus nitride anion

pn-

253

PN⁺

phosphorus nitride cation

pn+

254

P₂

Phosphorus diatomic

255

P₂^-

phosphorus diatomic anion

p2-

256

P₂⁺

phosphorus diatomic cation

p2+

257

AsN

Arsenic mononitride

asn

258

AsP

Arsenic monophosphide

asp

259

SbN

Antimony nitride

sbn

260

As₂

Arsenic diatomic

as2

261

HNB

hydrogen nitrogen boron

hnb

262

HNC

hydrogen isocyanide

hnc

263

HCN^-

Hydrogen cyanide anion

hcn-

264

HCP

Phosphaethyne

hcp

265

NNH

Dinitrogen monohydride

nnh

266

HPO

Hydrogen phosphorus oxide

hpo

267

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

268

CNH₂

Aminomethylidyne radical

cnh2

269

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

270

H₂CN

Dihydrogen cyanide radical

h2cn

271

H₂CN⁺

hydrocyanonium cation

h2cn+

272

HCNH

methyleneazane

hcnh

273

HCNH⁺

N-protonated HCN

hcnh+

274

N₂H₂

(E)-diazene

n2h2

275

N₂H₂

(Z)-Diazene

n2h2z

276

CH₂PH

Phosphaethene

ch3p

277

N₂H₄⁺

hydrazine cation

n2h4+

278

P₂H₄

Diphosphine

p2h4

279

CH₃NH₂⁺

methyl amine cation

ch3nh2+

280

CH₃PH₂

Methyl phosphine

ch3ph2

281

CH₃NH₃⁺

protonated methylamine

ch3nh3+

282

NH₃NH₃

Ammonia Dimer

nh3nh3

283

LiO

lithium oxide

lio

284

LiO^-

lithium oxide anion

lio-

285

LiO⁺

lithium oxide cation

lio+

286

LiS

Lithium monosulfide

lis

287

LiS⁺

Lithium sulfide cation

lis+

288

NaO

sodium monoxide

nao

289

NaO^-

sodium oxide anion

nao-

290

NaO⁺

sodium oxide cation

nao+

291

Potassium monoxide

292

KO⁺

Potassium monoxide cation

ko+

293

NaS

Sodium sulfide

nas

294

CuO

Copper Monoxide

cuo

295

BeO

beryllium oxide

beo

296

BeO^-

Beryllium monoxide anion

beo-

297

BeO⁺

Beryllium monoxide cation

beo+

298

BeS

beryllium sulfide

bes

299

MgO

magnesium oxide

mgo

300

MgO^-

magnesium oxide anion

mgo-

301

MgO⁺

magnesium oxide cation

mgo+

302

MgS

magnesium sulfide

mgs

303

MgS^-

magnesium sulfide anion

mgs-

304

MgS⁺

magnesium sulfide cation

mgs+

305

CaS

Calcium sulfide

cas

306

ZnO

zinc monoxide

zno

307

ZnS

Zinc sulfide

zns

308

BeS^-

Beryllium monosulfide anion

bes-

309

BeS⁺

Beryllium monosulfide cation

bes+

310

BO^-

boron monoxide anion

bo-

311

AlO

Aluminum monoxide

alo

312

AlO^-

Aluminum monoxide anion

alo-

313

AlO⁺

aluminum monoxide cation

alo+

314

boron sulfide

315

BS^-

boron monosulfide anion

bs-

316

BS⁺

boron monosulfide cation

bs+

317

AlS

Aluminum sulfide

als

318

AlS^-

aluminum monosulfide anion

als-

319

AlS⁺

aluminum monosulfide cation

als+

320

ScO

Scandium monoxide

sco

321

BO⁺

boron monoxide cation

bo+

322

carbon monosulfide

323

CS^-

carbon monosulfide anion

cs-

324

CS⁺

carbon monosulfide cation

cs+

325

SiO^-

silicon monoxide anion

sio-

326

SiO⁺

silicon monoxide cation

sio+

327

SiS^-

silicon monosulfide anion

sis-

328

SiS⁺

silicon monosulfide cation

sis+

329

TiO

Titanium monoxide

tio

330

CSe^-

Carbon monoselenide anion

cse-

331

CSe⁺

Carbon monoselenide cation

cse+

332

NS^-

nitrogen sulfide anion

ns-

333

NS⁺

nitrogen sulfide cation

ns+

334

PO^-

phosphorus monoxide anion

po-

335

PO⁺

phosphorus monoxide cation

po+

336

PS^-

phosphorus monosulfide anion

ps-

337

PS⁺

phosphorus monosulfide cation

ps+

338

Vanadium monoxide

339

AsO

Arsenic monoxide

aso

340

O₂⁺

diatomic oxygen cation

o2+

341

SO^-

sulfur monoxide anion

so-

342

S₂^-

sulfur diatomic anion

s2-

343

S₂⁺

sulfur diatomic cation

s2+

344

SeO^-

selenium monoxide anion

seo-

345

SeO⁺

selenium monoxide cation

seo+

346

SeS

Selenium monosulfide

ses

347

SeS^-

selenium monosulfide anion

ses-

348

SeS⁺

selenium monosulfide cation

ses+

349

TeO

Tellurium monoxide

teo

350

Se₂^-

selenium diatomic anion

se2-

351

Se₂⁺

selenium diatomic cation

se2+

352

Te₂

Tellurium diatomic

te2

353

NaOH

sodium hydroxide

naoh

354

KOH

Potassium hydroxide

koh

355

MgOH

magnesium hydroxide

mgoh

356

CaOH

Calcium monohydroxide

caoh

357

HCS

Thioformyl radical

hcs

358

HCS^-

Thioformyl anion

hcs-

359

HCS⁺

Thioformyl cation

hcs+

360

HNO^-

Nitrosyl hydride anion

hno-

361

HNS

Sulfur imide

hns

362

HNS^-

Sulfur imide anion

hns-

363

HO₂

Hydroperoxy radical

ho2

364

HO₂^-

Hydroperoxy anion

ho2-

365

HS₂

Thiosulfeno radical

hs2

366

HOCH

hydroxycarbene

hoch

367

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

368

CH₂OH

Hydroxymethyl radical

ch2oh

369

CH₃O

Methoxy radical

ch3o

370

CH₃S

thiomethoxy

ch3s

371

NH₃O

Ammonia Oxide

nh3o

372

H₂POH

Phosphinous acid

h2poh

373

H₃PO

Phosphine oxide

h3po

374

NH₃S

sulfidoazane

nh3s

375

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

376

CH₃OH^-

Methyl alcohol anion

ch3oh-

377

CH₃SeH

Methane selenol

ch3seh

378

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

379

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

380

H₂ONH₃

Water Ammonia Dimer

h2onh3

381

LiCl^-

lithium chloride anion

licl-

382

LiCl⁺

lithium chloride cation

licl+

383

NaF

sodium fluoride

naf

384

NaF^-

sodium fluoride anion

naf-

385

Potassium Fluoride

386

NaCl

Sodium Chloride

nacl

387

NaCl^-

sodium chloride anion

nacl-

388

NaCl⁺

sodium chloride cation

nacl+

389

KCl

Potassium Chloride

kcl

390

CuF

Copper monofluoride

cuf

391

LiBr^-

lithium bromide anion

libr-

392

LiBr⁺

lithium bromide cation

libr+

393

CuCl

Copper monochloride

cucl

394

NaBr

Sodium Bromide

nabr

395

NaBr^-

sodium bromide anion

nabr-

396

NaBr⁺

sodium bromide cation

nabr+

397

KBr

Potassium Bromide

kbr

398

LiI

Lithium Iodide

lii

399

NaI

Sodium Iodide

nai

400

Potassium Iodide

401

LiF^-

lithium fluoride anion

lif-

402

BeF

Beryllium monofluoride

bef

403

BeF^-

Beryllium monofluoride anion

bef-

404

BeF⁺

Beryllium monofluoride cation

bef+

405

BeCl

beryllium monochloride

becl

406

MgF

Magnesium monofluoride

mgf

407

MgF^-

magnesium fluoride anion

mgf-

408

MgF⁺

magnesium fluoride cation

mgf+

409

CaF

Calcium monofluoride

caf

410

MgCl

magnesium monochloride

mgcl

411

MgCl^-

magnesium monochloride anion

mgcl-

412

MgCl⁺

magnesium monochloride cation

mgcl+

413

CaCl

calcium monochloride

cacl

414

TiCl

Titanium Monochloride

ticl

415

ZnF^-

Zinc monofluoride anion

znf-

416

ZnF⁺

Zinc monofluoride cation

znf+

417

ZnCl

Zinc monochloride

zncl

418

BeCl^-

beryllium monochloride anion

becl-

419

BeCl⁺

beryllium monochloride cation

becl+

420

BF^-

Boron monofluoride anion

bf-

421

BF⁺

Boron monofluoride cation

bf+

422

AlF^-

Aluminum monofluoride anion

alf-

423

AlF⁺

Aluminum monofluoride cation

alf+

424

BCl

boron monochloride

bcl

425

BCl^-

boron monochloride anion

bcl-

426

BCl⁺

boron monochloride cation

bcl+

427

AlCl

Aluminum monochloride

alcl

428

AlCl^-

aluminum monochloride anion

alcl-

429

AlCl⁺

aluminum monochloride cation

alcl+

430

ScF

Scandium monofluoride

scf

431

BBr

Boron monobromide

bbr

432

AlI

Aluminum monoiodide

ali

433

CF^-

carbon monofluoride anion

cf-

434

CF⁺

carbon monofluoride cation

cf+

435

CCl

carbon monochloride

ccl

436

CCl^-

carbon monochloride anion

ccl-

437

CCl⁺

carbon monochloride cation

ccl+

438

SiF^-

silicon monofluoride anion

sif-

439

SiCl^-

silicon monochloride anion

sicl-

440

SiCl⁺

silicon monochloride cation

sicl+

441

nitrogen fluoride

442

NF^-

nitrogen monofluorine anion

nf-

443

NF⁺

nitrogen monofluoirde cation

nf+

444

NCl^-

nitrogen monochloride anion

ncl-

445

NCl⁺

nitrogen monochloride cation

ncl+

446

phosphorus monofluoride

447

PF^-

phosphorus monofluoride anion

pf-

448

PF⁺

phosphorus monofluoride cation

pf+

449

PCl

phosphorus chloride

pcl

450

PCl^-

phosphorus monochloride anion

pcl-

451

PCl⁺

phosphorus monochloride cation

pcl+

452

AsF

Arsenic monofluoride

asf

453

NBr

nitrogen monobromide

nbr

454

SbF

Antimony monofluoride

sbf

455

SbCl

Antimony monochloride

sbcl

456

FO^-

flourine oxide anion

fo-

457

FO⁺

fluorine monoxide cation

fo+

458

ClO^-

chlorine monoxide anion

clo-

459

SF^-

sulfur monofluoride anion

sf-

460

SCl

sulfur monochloride

scl

461

SCl^-

sulfur monochloride anion

scl-

462

BrO^-

Bromine monoxide anion

bro-

463

SeF

Selenium monofluoride

sef

464

Iodine monoxide

465

ClF^-

clorine monofluoride anion

clf-

466

Cl₂

Chlorine diatomic

cl2

467

Cl₂^-

chlorine diatomic anion

cl2-

468

BrF^-

bromine fluoride anion

brf-

469

BrF⁺

bromine fluoride cation

brf+

470

BrCl^-

bromine chloride anion

brcl-

471

BrCl⁺

bromine chloride cation

brcl+

472

Iodine monofluoride

473

ICl

Iodine monochloride

icl

474

IBr

Iodine monobromide

ibr

475

I₂

Iodine diatomic

476

I₂⁺

Iodine diatomic cation

i2+

477

HCCl

Chloromethylene

hccl

478

CHBr

bromomethylene

chbr

479

DOCl

Hypochlorous acid-d

docl

480

HOBr

Hypobromous acid

hobr

481

HOBr⁺

Hypobromous acid cation

hobr+

482

HOI

Hypoiodous acid

hoi

483

FHF

Hydrogen difluoride

fhf

484

FHF^-

Hydrogen difluoride anion

fhf-

485

NH₂F

monofluoroamine

nh2f

486

H₂F₂

Hydrogen fluoride dimer

h2f2

487

CD₃F

methylfluoride-d3

cd3f

488

CD₃Cl

methyl chloride d3

cd3cl

489

SiH₃Br

bromosilane

sih3br

490

CH₃I

methyl iodide

ch3i

491

SiH₃I

Silyl Iodide

sih3i

492

Ne₂

Neon diatomic

ne2

493

Ne₂⁺

Neon diatomic cation

ne2+

494

Li₃

Lithium trimer

li3

495

Li₃⁺

Lithium trimer cation

li3+

496

C₃⁺

carbon trimer cation

c3+

497

C₃H₃

cyclopropenyl radical

cpr

498

C₃H₃

Propargyl radical

propargyl

499

C₃H₃^-

Propargyl anion

c3h3-

500

C₃H₃⁺

cyclopropenyl cation

cpr+

501

C₃H₃⁺

Propargyl cation

c3h3+

502

C₃H₅

Allyl radical

allyl

503

C₃H₅⁺

Allyl cation

allyl+

504

CH₃CHCH

1-propenyl radical

ch3chch

505

Zn(CH₃)₂

dimethyl zinc

dmz

506

SiH₂(CH₃)₂

dimethylsilane

dms

507

NaCN

Sodium Cyanide

nacn

508

KCN

Potassium cyanide

kcn

509

CuCN

Copper cyanide

cucn

510

CN₂

3H-Diazirin-3-ylidene

cn2

511

NCN

Cyanoimidogen

ncn

512

N₃^-

azide anion

n3-

513

HCCN

cyanomethylene

hccn

514

HCNN

diazomethyl radical

hcnn

515

CH₂N₂

diazirine

ch2n2

516

CH₂NN

diazomethane

ch2nn

517

NH₂CN

cyanamide

518

CH₃CN^-

acetonitrile anion

ch3cn-

519

CH₃CN⁺

Acetonitrile cation

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

NCNH₃⁺

Cyanamide, protonated

ncnh3+

527

CH₂CHNH

vinylazine

ch2chnh

528

CH₃CHN

methylmethaniminyl radical

ch3chn

529

NHCHNH₂

aminomethanimine

cn2h4

530

C₂H₅N

Aziridine

c2h5n

531

CH₂CHNH₂

aminoethene

532

CH₂NCH₃

N-methylmethanimine

nmm

533

CH₃CHNH

ethanimine

534

NH₂BHNH₂

diaminoborane

nh2bhnh2

535

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

536

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

537

CH₃NHCH₃

Dimethylamine

ch3nhch3

538

CH₃PHCH₃

dimethylphosphine

ch3phch3

539

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

540

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

541

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

542

Li₂O⁺

dilithium oxide cation

li2o+

543

Li₂S

dilithium sulfide

li2s

544

CCO

Dicarbon monoxide

cco

545

CNO^-

fulminate

cno-

546

NCO^-

cyanate

nco-

547

SCN

thiocyanato radical

scn

548

SCN^-

thiocyanide anion

scn-

549

BO₂

Boron dioxide

bo2

550

BO₂^-

Boron dioxide anion

bo2-

551

BO₂⁺

Boron dioxide cation

bo2+

552

N₂O⁺

Nitrous oxide cation

n2o+

553

NNS

Nitrogen sulfide

nns

554

PPO

Phosphorus oxide phosphide

ppo

555

CO₂^-

Carbon dioxide anion

co2-

556

CO₂⁺

Carbon dioxide cation

co2+

557

OCS⁺

Carbonyl sulfide cation

cos+

558

SiO₂

silicon dioxide

sio2

559

CS₂^-

Carbon disulfide anion

cs2-

560

CS₂⁺

Carbon disulfide cation

cs2+

561

TiO₂

Titanium dioxide

tio2

562

SiS₂

Silicon disulfide

sis2

563

GeS₂

Germanium disulfide

ges2

564

CSe₂

Carbon diselenide

cse2

565

SCTe

Carbon sulfide Telluride

scte

566

NO₂^-

Nitrogen dioxide anion

no2-

567

PO₂

Phosphorus dioxide

po2

568

PO₂^-

Phosphorus dioxide anion

po2-

569

PO₂⁺

Phosphorus dioxide cation

po2+

570

AsO₂

Aresenic dioxide

aso2

571

O₃^-

Ozone anion

o3-

572

O₃⁺

Ozone cation

o3+

573

SO₂^-

Sulfur dioxide anion

so2-

574

SO₂⁺

Sulfur dioxide cation

so2+

575

S₃^-

Sulfur trimer anion

s3-

576

S₃⁺

Sulfur trimer cation

s3+

577

TeO₂

Tellurium Dioxide

teo2

578

CS₂H⁺

Carbon disulfide, protonated

cs2h+

579

HNCO

Isocyanic acid

hnco

580

HOCN

cyanic acid

hocn

581

HNCS

Isothiocyanic acid

hncs

582

HSCN

thiocyanic acid

hscn

583

HCO₂^-

formate anion

hco2-

584

HNNO

nitrosoazane

hnno

585

HNNO⁺

Nitrous oxide, N-protonated

hnno+

586

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

587

HCOO

formate neutral radical

hcoo

588

HOCO⁺

Hydrocarboxyl cation

hoco+

589

HNO₂

Nitrous acid

hno2

590

HNO₂⁺

nitrous acid cation

hno2+

591

SO₂H⁺

protonated sulfur dioxide

so2h+

592

CH₂CO⁺

Ketene cation

ch2co+

593

HCCOH

ethynol

hccoh

594

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

595

NH₂NO

Nitrosamide

nh2no

596

CH₂O₂

Dioxirane

diox

597

H₂O₃

Hydrogen trioxide

h2o3

598

HSSSH

trisulfane

hsssh

599

NaOCH₃

Sodium methoxide

naoch3

600

CH₂CHO

Vinyloxy radical

ch2cho

601

CH₃CO

Acetyl radical

ch3co

602

CH₃CO^-

Acetyl anion

ch3co-

603

CH₃CO⁺

acetyl cation

ch3co+

604

CHONH₂

formamide

605

CHSNH₂

thioformamide

chsnh2

606

CH₂OOH

CH2OOH radical

ch2ooh

607

CH₃OO

methylperoxy radical

ch3oo

608

CH₃OO^-

methylperoxy anion

ch3oo-

609

CH₃OO⁺

methylperoxy cation

ch3oo+

610

CH₂CHOH

ethenol

ch2choh

611

CH₃CHO

Acetaldehyde

ch3cho

612

CH₃CHS

Thioacetaldehyde

ch3chs

613

H₂CONH₂⁺

protonated formamide

h2conh2+

614

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

615

CH₂(OH)₂

methanediol

ch2o2h2

616

CH₃OOH

Methyl peroxide

ch3ooh

617

H₂OH₂CO

water formaldehyde dimer

h2oh2co

618

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

619

CH₃CH₂O

Ethoxy radical

ethoxy

620

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

621

CH₃OCH₂

methoxymethyl radical

ch3och2

622

NH₂CH₂OH

aminomethanol

nh2ch2oh

623

CH₃SeCH₃

dimethylselenide

dmse

624

CH₃OHH₂O

methanol water dimer

ch3ohh2o

625

H₂OCH₃OH

water methanol dimer

h2och3oh

626

CuF₂

Copper difluoride

cuf2

627

ZnF₂

Zinc difluoride

znf2

628

FCN

Cyanogen fluoride

fcn

629

ClCN

chlorocyanogen

clcn

630

ICN

Cyanogen iodide

icn

631

BeF₂

Beryllium fluoride

bef2

632

MgF₂

Magnesium fluoride

mgf2

633

BeCl₂

Beryllium chloride

becl2

634

MgCl₂

Magnesium dichloride

mgcl2

635

CaCl₂

Calcium Chloride

cacl2

636

ZnCl₂

Zinc dichloride

zncl2

637

CaBr₂

Calcium dibromide

cabr2

638

CaF₂

Calcium difluoride

caf2

639

FCO

Carbonyl fluoride

fco

640

FCO⁺

Carbonyl fluoride cation

fco+

641

ClCO

carbonyl monochloride

clco

642

BrNO

Nitrosyl bromide

brno

643

INO

Nitrosyl iodide

ino

644

CF₂^-

Difluoromethylene anion

cf2-

645

CF₂⁺

Difluoromethylene cation

cf2+

646

SiF₂⁺

Silicon difluoride cation

sif2+

647

CCl₂

dichloromethylene

ccl2

648

CCl₂^-

dichloromethylene anion

ccl2-

649

CCl₂⁺

dichloromethylene cation

ccl2+

650

SiCl₂

Dichlorosilylene

sicl2

651

GeF₂

Germanium difluoride

gef2

652

CBr₂

dibromomethylene

cbr2

653

FOO

Dioxygen monofluoride radical

foo

654

ClOO

chloroperoxy radical

cloo

655

ClOO⁺

chloroperoxy cation

cloo+

656

OClO⁺

Chlorine dioxide cation

oclo+

657

ClS₂

Sulfur chloride

cls2

658

NF₂

Difluoroamino radical

nf2

659

NF₂⁺

Difluoroamino cation

nf2+

660

F₂O

Difluorine monoxide

f2o

661

SF₂^-

sulfur difluoride anion

sf2-

662

SF₂⁺

sulfur difluoride cation

sf2+

663

Cl₂O

Dichlorine monoxide

cl2o

664

SCl₂

Sulfur dichloride

scl2

665

BrOCl

Bromine hypochlorite

brocl

666

BrOBr

Bromine oxide

brobr

667

F₃^-

trifluoride anion

f3-

668

Cl₃^-

trichloride anion

cl3-

669

I₃^-

triiodide

i3-

670

HCCF⁺

fluoroacetylene cation

hccf+

671

HCCCl

Chloroacetylene

hcccl

672

HCCBr

bromoacetylene

hccbr

673

HFCO

formyl fluoride

hfco

674

HFCO⁺

formyl fluoride cation

hfco+

675

COHCl

Formyl chloride

cohcl

676

COHBr

Formyl bromide

cohbr

677

BHF₂

Difluoroborane

bhf2

678

BHCl₂

Borane, dichloro-

bhcl2

679

CHCl₂

dichloromethyl radical

chcl2

680

CHBr₂

dibromomethyl radical

chbr2

681

HOClO

Chlorous acid

hoclo

682

CH₂FCl

fluorochloromethane

ch2fcl

683

CH₂BrF

Methane, bromofluoro-

ch2fbr

684

CH₂FI

fluoroiodomethane

ch2fi

685

CH₂ClI

chloroiodomethane

ch2cli

686

CH₂BrI

bromoiodomethane

ch2bri

687

CH₂I₂

Diiodomethane

ch2i2

688

CH₂CHF⁺

fluoroethene cation

ch2chf+

689

C₂H₃Cl

Ethene, chloro-

ch2chcl

690

C₂H₃Br

vinyl bromide

c2h3br

691

C₂H₃I

Vinyl iodide

c2h3i

692

CH₃OCl

methyl hypochlorite

ch3ocl

693

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

694

CHClCH₃

1-chloroethyl radical

chclch3

695

C₂H₅F

fluoroethane

c2h5f

696

CH₃CH₂Cl

Ethyl chloride

c2h5cl

697

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

698

C₂H₅I

Ethyl iodide

c2h5i

699

KrF₂

Krypton difluoride

krf2

700

XeF₂

Xenon difluoride

xef2

701

B₄H₁₀

Tetraborane(10)

b4h10

702

C₄⁺

Carbon tetramer cation

c4+

703

C₄H₂

Diacetylene

c4h2

704

C₄H₂⁺

diacetlyene cation

c4h2+

705

C₂H₃CCH

1-Buten-3-yne

c2h3cch

706

C₄H₄

cyclobutadiene

cbd

707

H₂CCCCH₂

Butatriene

h2cccch2

708

C₄H₆

Cyclobutene

c822355

709

C₄H₆

Methylenecyclopropane

c6142730

710

CH₂CCHCH₃

1,2-Butadiene

butad12

711

CH₂CHCHCH₂

1,3-Butadiene

c106990

712

CH₃CCCH₃

2-Butyne

c503173

713

CHCCH₂CH₃

1-Butyne

c107006

714

CH₃CHCHCH₂

methylallyl radical

c4h7

715

C₄H₈

methylcyclopropane

mcp

716

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

717

CH₂CHCH₂CH₃

1-Butene

bute1

718

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

719

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

720

B(CH₃)₃

trimethylborane

bme3

721

Al(CH₃)₃

trimethyl aluminum

tma

722

C(CH₃)₃

Tert-butyl radical

tbutyl

723

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

724

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

725

CH₃CH(CH₃)CH₃

Isobutane

isobutane

726

SiH(CH₃)₃

trimethylsilane

trimsi

727

Li₃N

trilithium nitride

li3n

728

C₂N₂⁺

Cyanogen cation

c2n2+

729

P₄

Phosphorus tetramer

730

HCCCN

Cyanoacetylene

hcccn

731

C₃H₃N

acrylonitrile

ch2chcn

732

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

733

CH₃N₃

methyl azide

ch3n3

734

NH₂CCNH₂

Diaminoacetylene

daa

735

NH₂CH₂CN

Aminoacetonitrile

aan

736

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

737

CH₅N₃

Guanidine

guanidine

738

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

739

H₂NCHCHNH₂

diaminoethylene

dae

740

CH₆N₃⁺

guanidinium

ch6n3+

741

C₃H₇N

Cyclopropylamine

cpram

742

CH₇N₃

triaminomethane

tam

743

C₃H₇N

Azetidine

azet

744

C₄H₈

cyclobutane

cbutane

745

C₂H₈N₂

Ethylenediamine

ethdiam

746

CH₃NHNHCH₃

dimethyl hydrazine

dmh

747

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

748

N(CH₃)₃

Trimethylamine

trimeam

749

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

750

P(CH₃)₃

trimethylphosphine

tmp

751

As(CH₃)₃

trimethyl arsine

tmas

752

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

753

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

754

Li₂O₂

dilithium dioxide

li2o2

755

K₂O₂

dipotassium dioxide

k2o2

756

B₂O₂

Diboron dioxide

b2o2

757

CO₃

Carbon trioxide

co3

758

CO₃^--

carbonate

co3--

759

CS₃^--

Carbonotrithioate

cs3--

760

NO₃

Nitrogen trioxide

no3

761

NO₃⁺

nitrogen trioxide cation

no3+

762

SO₃^-

Sulfur trioxide anion

so3-

763

SO₃⁺

Sulfur trioxide cation

so3+

764

SeO₃

selenium trioxide

seo3

765

TeO₃

Tellurium trioxide

teo3

766

HCO₃^-

bicarbonate anion

hco3-

767

HSO₃

Hydroxysulfonyl radical

hso3

768

NH₂NO₂

nitramide

nh2no2

769

C₂H₂CO

cyclopropenone

c2h2co

770

HCCCHO

2-propynal

hcccho

771

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

772

H₂CO₃

Carbonic acid

h2co3

773

H₂CS₃

thiocarbonic acid

h2cs3

774

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

775

H₂SO₃

Sulfurous acid

h2so3

776

HOCH₂CN

cyanomethanol

hoch2cn

777

CH₃COO^-

acetate anion

ch3coo-

778

CH₃ONO

Methyl nitrite

ch3ono

779

NH₂COOH

Carbamic acid

nh2cooh

780

H₃BO₃

Boric acid

h3bo3

781

H₃CO₃⁺

carbonic acid, protonated

h3co3+

782

C₃H₄O

2-Propyn-1-ol

c107197

783

C₃H₄O

allenol

c9000071

784

C₃H₄O

Cyclopropanone

cpone

785

C₃H₄O

Methylketene

c6004440

786

NH₂CONH₂⁺

Urea cation

urea+

787

NH₂CSNH₂

Thiourea

thiourea

788

C₂H₄O₂

1,3-dioxetane

c2h4o2

789

CH₃COOH

Acetic acid

ch3cooh

790

CH₃OCHO

methyl formate

ch3ocho

791

CHOCH₂OH

hydroxy acetaldehyde

haa

792

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

793

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

794

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

795

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

796

HCOOHH₂O

Formic acid water dimer

hcoohh2o

797

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

798

CH₃COCH₂

Acetonyl radical

ch3coch2

799

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

800

CH₃C(OH)=NH

Ethaninidic acid

eia

801

CH₃CHNOH

Acetaldoxime

acetaldoxime

802

CH₃CONH₂

Acetamide

acetamide

803

HCONHCH₃

N-methylformamide

nmfa

804

CH₃CSNH₂

Ethanethioamide

ch3csnh2

805

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

806

H₂NCOHNH₂⁺

urea, protonated

ureah+

807

C₂H₅OO

ethylperoxy radical

c2h5oo

808

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

809

C₃H₅OH

Cyclopropanol

cproh

810

C₃H₆O

2-Propen-1-ol

c107186

811

C₃H₆O

Acetone enol

enol

812

C₃H₆O

Oxetane

oxetane

813

C₃H₆O

Propylene oxide

prox

814

CH₃COCH₃^-

acetone anion

ch3coch3-

815

C₃H₆S

Thietane

thietane

816

C₃H₆S

Thiirane, methyl-

methiirane

817

CH₃CSCH₃

Thioacetone

ch3csch3

818

C₂H₆O₂

1,2-Ethanediol

ethdiol

819

CH₃OOCH₃

dimethylperoxide

dmp

820

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

821

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

822

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

823

HOCH₂CH₂NH₂

monoethanolamine

mea

824

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

825

CH₃OC₂H₅

Ethane, methoxy-

etome

826

C₃H₇SH

1-Propanethiol

prsh

827

CH₃CHSHCH₃

2-Propanethiol

isoprsh

828

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

829

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

830

Na₂F₂

Sodium Fluoride Dimer

na2f2

831

Na₂Cl₂

Disodium dichloride

na2cl2

832

C₂F₂

difluoroacetylene

c2f2

833

C₂Cl₂

dichloroacetylene

c2cl2

834

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

835

FNO₂

Nitryl fluoride

fno2

836

FONO

Nitrosyl hypofluorite

fono

837

ClNO₂

Nitryl chloride

clno2

838

ClONO

chlorine nitrite

clono

839

BrONO

Bromine nitrite

brono

840

N₂F₂

(Z)-Difluorodiazene

n2f2_z

841

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

842

COFCl

Carbonic chloride fluoride

cofcl

843

CCl₂O

Phosgene

cl2co

844

Cl₂CS

Thiophosgene

cl2cs

845

COBr₂

Carbonic dibromide

cobr2

846

BF₃

Borane, trifluoro-

bf3

847

BF₃^-

Borane, trifluoro- anion

bf3-

848

AlF₃

Aluminum trifluoride

alf3

849

BClF₂

Chlorodifluoroborane

bclf2

850

AlF₂Cl

Aluminum chloride difluoride

alclf2

851

ScF₃

Scandium trifluoride

ScF3

852

AlFCl₂

Aluminum dichloride fluoride

alcl2f

853

AlCl₃

Aluminum trichloride

alcl3

854

GaCl₃

Gallium trichloride

gacl3

855

BBr₃

Boron tribromide

bbr3

856

AlBr₃

Aluminum Bromide

albr3

857

ClO₃

Chlorine trioxide

clo3

858

ClO₃^-

chlorate anion

clo3-

859

BrO₃^-

Bromate anion

bro3-

860

CF₃

Trifluoromethyl radical

cf3

861

CF₃^-

Trifluoromethyl anion

cf3-

862

CF₃⁺

Trifluoromethyl cation

cf3+

863

SiF₃

Silicon trifluoride radical

sif3

864

CCl₃

Trichloromethyl radical

ccl3

865

CCl₃^-

Trichloromethyl anion

ccl3-

866

CCl₃⁺

Trichloromethyl cation

ccl3+

867

SiCl₃

trichlorosilyl radical

sicl3

868

SiCl₃⁺

trichlorosilyl cation

sicl3+

869

CBr₃

tribromomethyl radical

cbr3

870

FOOF

Perfluoroperoxide

foof

871

F₂SO

Thionyl Fluoride

f2so

872

ClOOCl

Dichlorine dioxide

cloocl

873

FSSF

Difluorodisulfane

fssf

874

S₂F₂

Thio-thionyl fluoride

s2f2

875

SOCl₂

thionyl chloride

socl2

876

SeOCl₂

selenium oxychloride

seocl2

877

NF₃^-

Nitrogen trifluoride anion

nf3-

878

NF₃⁺

Nitrogen trifluoride cation

nf3+

879

PF₃

Phosphorus trifluoride

pf3

880

AsF₃

Arsenic trifluoride

asf3

881

PCl₃

Phosphorus trichloride

pcl3

882

SbF₃

Antimony Trifluoride

sbf3

883

AsCl₃

Arsenous trichloride

ascl3

884

SbCl₃

Antimony Trichloride

sbcl3

885

PBr₃

Phosphorus tribromide

pbr3

886

AsBr₃

Arsenic tribromide

asbr3

887

NI₃

Nitrogen triiodide

ni3

888

PI₃

Phosphorus triiodide

pi3

889

ClSSCl

Disulfur dichloride

s2cl2

890

SF₃

Sulfur trifluoride

sf3

891

ClF₃

Chlorine trifluoride

clf3

892

BrF₃

Bromine trifluoride

brf3

893

IF₃

iodone trifluoride

if3

894

CHF₂Cl

difluorochloromethane

chf2cl

895

CHFCl₂

fluorodichloromethane

chfcl2

896

CDCl₃

trichloromethane-d

cdcl3

897

SiHCl₃

Trichlorosilane

sihcl3

898

CHF₂I

difluoroiodomethane

chf2i

899

CHBr₂F

dibromofluoromethane

chbr2f

900

CHFClI

fluorochloroiodomethane

chfcli

901

CHCl₂I

dichloroiodomethane

chcl2i

902

CHClBr₂

Methane, dibromochloro-

chclbr2

903

CHBr₃

bromoform

chbr3

904

CHI₃

Iodoform

chi3

905

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

906

C₂H₂F₂

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

c2h2f2e

907

C₂H₂F₂

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

c2h2f2z

908

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

909

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

910

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

911

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

912

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

913

CHClCHCl

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

chclchcle

914

CHClCHCl

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

chclchclz

915

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

916

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

917

CH₃COF

Acetyl fluoride

ch3cof

918

CH₂ClCHO

chloroacetaldehyde

ch2clcho

919

CH₃COCl

Acetyl Chloride

ch3cocl

920

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

921

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

922

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

923

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

924

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

925

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

926

CH₂CFCH₃

2-fluoropropene

2fpro

927

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

928

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

929

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

930

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

931

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

932

CH₂FCH₂CH₃

1-Fluoropropane

prf1

933

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

934

CH₃CH₂CH₂Br

n-propyl bromide

prbr

935

CH₃CHBrCH₃

i-propyl bromide

iprbr

936

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

937

C₅H₅

cyclopentadienyl radical

c5h5

938

C₅H₅^-

cylopentadienyl anion

c5h5-

939

C₅H₆

1,3-Cyclopentadiene

c542927

940

C₅H₆

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

c78808

941

C₅H₆

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

c2004695

942

C₅H₆

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

c1574409

943

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

944

C₅H₆

Cyclopropylacetylene

c6746947

945

C₅H₆

Propellane

propellane

946

C₅H₇

1,3-pentadienyl radical

pdyl

947

C₅H₇

cyclopentenyl radical

cpyl

948

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

949

C₅H₈

1,2-Pentadiene

c591957

950

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

951

C₅H₈

1,3-Pentadiene, (E)-

c2004708

952

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

953

C₅H₈

1,4-Pentadiene

c591935

954

C₅H₈

1-pentyne

a1pentyne

955

C₅H₈

2,3-Pentadiene

c591968

956

C₅H₈

Cyclobutane, methylene-

c1120565

957

C₅H₈

Cyclopentene

c142290

958

C₅H₈

Ethenylcyclopropane

c693867

959

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

960

C₅H₁₀

1-Butene, 2-methyl-

c563462

961

C₅H₁₀

2-Butene, 2-methyl-

c513359

962

C₅H₁₀

2-Pentene, (E)-

c646048

963

C₅H₁₀

2-Pentene, (Z)-

c627203

964

C₅H₁₀

Cyclopentane

c287923

965

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

966

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

967

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

968

C₅H₁₂

Butane, 2-methyl-

buta2

969

C₅H₁₂

Pentane

pentane

970

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

971

Si(CH₃)₄

tetramethylsilane

tms

972

N₂O₃

Dinitrogen trioxide

n2o3

973

C₃H₂N₂

Malononitrile

c3h2n2

974

CH₂N₄

1H-Tetrazole

1htz

975

C₃H₃N₂

imidazolyl radical

976

C₃H₃N₂^-

imidizolyl anion

im-

977

C₂H₃N₃

1H-1,2,4-Triazole

c288880

978

C₄H₄N

pyrrolide radical

c4h4n

979

C₄H₄N^-

pyrrolide anion

c4h4n-

980

C₃H₄N₂

1H-Imidazole

1himidaz

981

C₃H₄N₂

1H-Pyrazole

1hpyraz

982

C₃H₄N₂

2H-Imidazole

imid2h

983

C₃H₄N₂

4H-Imidazole

imid4h

984

C₄H₅N

(E)-2-Butenenitrile

c627269

985

C₄H₅N

(Z)-2-Butenenitrile

c1190767

986

C₄H₅N

2H-pyrrole

pyrrole2

987

C₄H₅N

3H-pyrrole

pyrrole3

988

C₄H₅N

Cyclopropanecarbonitrile

c5500210

989

C₄H₅N

Pyrrole

pyrrole

990

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

991

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

992

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

993

C₄H₆N⁺

pyrrole, protonated

ppyr

994

C₃H₆N₂

3-Aminopropionitrile

c151188

995

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

996

CH₃CH₂CH₂CN

Butanenitrile

c109740

997

C₅H₈

Bicyclo[2.1.0]pentane

c185944

998

C₅H₈

Spiropentane

c157404

999

C₄H₉N

Cyclobutylamine

cbam

1000

C₄H₉N

Pyrrolidine

pyrrolidine

1001

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1002

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1003

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1004

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1005

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1006

NH(C₂H₅)₂

diethylamine

dea

1007

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1008

C₃O₂⁺

Carbon suboxide cation

c3o2+

1009

MgCO₃

Magnesium Carbonate

mgco3

1010

BeCO₃

Beryllium Carbonate

beco3

1011

CaCO₃

Calcium Carbonate

caco3

1012

ONONO

Nitrosyl nitrite

onono

1013

PO₄^---

phosphate

po4---

1014

SO₄^--

sulfate

so4--

1015

HOONO₂

peroxy nitric acid

hoono2

1016

HSO₄^-

bisulfate anion

hso4-

1017

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1018

C₃H₂O₂

Propiolic acid

c3h2o2

1019

CHOCOOH

oxo acetic acid

oaa

1020

CHOOCHO

diformyl ether

choocho

1021

H₂SO₄

Sulfuric acid

h2so4

1022

H₂SeO₄

Selenic acid

h2seo4

1023

C₃H₃NO

Oxazole

oxazole

1024

C₃H₃NS

Thiazole

thiazole

1025

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1026

CH₃NO₃

Methyl nitrate

ch3no3

1027

H₃PO₄

Phosphoric Acid

h3po4

1028

C₄H₄O⁺

Furan cation

furan+

1029

CH₃COCCH

3-butyn-2-one

c1423605

1030

C₄H₄S

Thiophene

furans

1031

C₄H₄Se

selenophene

c4h4se

1032

C₃H₄O₂

β–Propiolactone

beta

1033

C₃H₄O₂

2-Propenoic acid

propenoic2

1034

C₃H₄O₂

Methyl glyoxal

megly

1035

C₃H₄O₂

propanedial

1036

C₃H₄O₂

propenalol

1037

HOCHCCHOH

allenediol

aldiol

1038

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1039

C₂H₄O₃

trioxolane124

triox

1040

HOCH₂COOH

Hydroxyacetic acid

hac

1041

CH₂CHCONH₂

Acrylamide

c79061

1042

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1043

CH₅N₃S

Hydrazinecarbothioamide

c79196

1044

H₂NCH₂COOH

Glycine

glycine

1045

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1046

C₄H₆O

cis-2-butenal

butenal2c

1047

C₄H₆O

Cyclobutanone

cbutone

1048

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1049

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1050

CH₂CHOCHCH₂

Vinyl ether

vinylether

1051

CHOCHCHCH₃

2-Butenal

butenal2

1052

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1053

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1054

C₂H₆N₂O

Urea, methyl-

c598505

1055

C₃H₆O₂

1,3-Dioxolane

dioxolane

1056

CH₃CH₂COOH

Propanoic Acid

propanoic

1057

CH₃COOCH₃

methyl acetate

aame

1058

HCOOC₂H₅

Ethyl formate

faee

1059

C₂H₆O₂S

Dimethyl sulfone

c67710

1060

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1061

C₃H₇NO

dimethylformamide

dmf

1062

C₃H₇NO

Propanamide

propanam

1063

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1064

C₄H₈O

Cyclobutanol

c2919235

1065

C₄H₈O

Furan, tetrahydro-

thf

1066

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1067

CH₃COCH₂CH₃

2-Butanone

buta2one

1068

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1069

CHOCH₂CH₂CH₃

Butanal

butanal

1070

C₄H₈S

Thiophene, tetrahydro-

tht

1071

C₃H₈O₂

1,3-Propanediol

c504632

1072

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1073

C₃H₈O₂

Methane, dimethoxy-

c109875

1074

C₃H₈O₂

Propylene glycol

c57556

1075

C₃H₈S₂

1,3-Propanedithiol

c109808

1076

C₄H₁₀O

1-Butanol

butanol1

1077

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1078

C₄H₁₀O

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

butanol2

1079

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1080

C₄H₁₀O

Methyl propyl ether

meopr

1081

C₄H₁₀O

Propane, 2-methoxy-

c598538

1082

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1083

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1084

C₂H₅SC₂H₅

Diethyl sulfide

etset

1085

C₄H₉SH

1-Butanethiol

bush

1086

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1087

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1088

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1089

FNO₃

Fluorine nitrate

fno3

1090

ClONO₂

Chlorine nitrate

clono2

1091

BrONO₂

Bromine nitrate

brono2

1092

TiCl₄

Titanium tetrachloride

ticl4

1093

ClO₄^-

perchlorate anion

clo4-

1094

BF₄^-

tetrafluoroboron anion

bf4-

1095

ClFO₃

Perchloryl fluoride

clfo3

1096

SO₂F₂

Sulfuryl fluoride

so2f2

1097

SO₂Cl₂

Sulfuryl chloride

so2cl2

1098

F₃NO

Nitrogen trifluoride oxide

f3no

1099

F₃PO

Phosphoryl fluoride

pf3o

1100

Cl₃PO

Phosphoryl chloride

pcl3o

1101

CF₄

Carbon tetrafluoride

cf4

1102

SiF₄

Silicon tetrafluoride

sif4

1103

TiF₄

Titanium tetrafluoride

tif4

1104

CFCl₃

Trichloromonofluoromethane

cfcl3

1105

CF₃Br

Bromotrifluoromethane

cf3br

1106

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1107

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1108

SiCl₄

Silane, tetrachloro-

sicl4

1109

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1110

CF₃I

trifluoroiodomethane

cf3i

1111

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1112

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1113

GeCl₄

Germanium Tetrachloride

gecl4

1114

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1115

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1116

CCl₃I

trichloroiodomethane

ccl3i

1117

CFBr₃

fluorotribromomethane

cfbr3

1118

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1119

CBr₃Cl

tribromochloromethane

cbr3cl

1120

CF₂I₂

difluorodiiodomethane

cf2i2

1121

CBr₄

Carbon tetrabromide

cbr4

1122

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1123

SiBr₄

Silicon tetrabromide

sibr4

1124

CBr₃I

tribromoiododmethane

cbr3i

1125

GeBr₄

Germanium tetrabromide

gebr4

1126

CI₄

tetraiodomethane

ci4

1127

SiI₄

silicon tetraiodide

sii4

1128

ClOF₃

Chlorine trifluoride oxide

clof3

1129

SeF₄

Selenium tetrafluoride

sef4

1130

SCl₄

Sulfur tetrachloride

scl4

1131

C₂HF₃

Trifluoroethylene

c2hf3

1132

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1133

CHClCCl₂

Trichloroethylene

chclccl2

1134

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1135

HClO₄

perchloric acid

hclo4

1136

HSO₃F

Fluorosulfonic acid

hso3f

1137

CF₃OH

trifluoromethanol

cf3oh

1138

CHClCCHCl

1,3-dichloroallene

chclcchcl

1139

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1140

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1141

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1142

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1143

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1144

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1145

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1146

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1147

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1148

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1149

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1150

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1151

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1152

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1153

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1154

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1155

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1156

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1157

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1158

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1159

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1160

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1161

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1162

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1163

CH₃CClCHCH₃

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

bute2cl2e

1164

CH₃CClCHCH₃

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

bute2cl2z

1165

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1166

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1167

C₄H₉F

1-fluorobutane

butaf1

1168

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1169

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1170

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1171

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1172

XeF₄

Xenon tetrafluoride

xef4

1173

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1174

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1175

C₆H₂

hexatriyne

c6h2

1176

C₆H₄

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

c6h4e

1177

C₆H₄

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

c6h4z

1178

C₆H₄

Benzyne

benzyne

1179

C₆H₅

phenyl

1180

C₆H₅^-

phenyl anion

phenyl-

1181

C₆H₆

Prismane

prismane

1182

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1183

C₆H₆

2,4-Hexadiyne

hexadiyne

1184

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1185

C₆H₆

Benzvalene

1186

C₆H₆

Dewar Benzene

dewar

1187

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1188

C₆H₆

Trimethylenecycopropane

tmcp

1189

C₆H₆⁺

Benzene cation

c6h6+

1190

C₆H₇⁺

benzene, protonated

c6h7+

1191

C₆H₈

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

c821078

1192

C₆H₈

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

c59660650

1193

C₆H₈

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

hexatri135

1194

C₆H₈

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

hetr234c

1195

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1196

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1197

C₆H₈

3-Methylenecyclopentene

c930267

1198

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1199

C₆H₈

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

c30830207

1200

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1201

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1202

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1203

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1204

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1205

C₆H₁₀

1,5-Hexadiene

c592427

1206

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1207

C₆H₁₀

1-Hexyne

hexyne1

1208

C₆H₁₀

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

hexdi24ee

1209

C₆H₁₀

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

hexdi24ez

1210

C₆H₁₀

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

hexdi24zz

1211

C₆H₁₀

2-Hexyne

c764352

1212

C₆H₁₀

3-Hexyne

hexyne3

1213

C₆H₁₀

cyclohexene

1214

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1215

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1216

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1217

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1218

C₆H₁₂

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

dmcb12t

1219

C₆H₁₂

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

dmcb13t

1220

C₆H₁₂

(E)-2-Hexene

e2hexene

1221

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1222

C₆H₁₂

(E)-hex-3-ene

e3hexene

1223

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1224

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1225

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1226

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1227

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1228

C₆H₁₂

3-methylenepentane

c760214

1229

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1230

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1231

C₆H₁₂

Cyclohexane

cyclohexane

1232

C₆H₁₂

Cyclopentane, methyl-

c96377

1233

C₆H₁₂

Ethylcyclobutane

c4806615

1234

C₆H₁₂

hex-1-ene

hexene1

1235

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1236

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1237

C₆H₁₄

Hexane

hexane

1238

C₆H₁₄

Pentane, 2-methyl-

penta2

1239

C₆H₁₄

Pentane, 3-methyl-

penta3

1240

C₄N₂

2-Butynedinitrile

c4n2

1241

N₃P₃

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

n3p3

1242

C₄H₂N₂

Fumaronitrile

c4h2n2

1243

C₂H₂N₄

sym-tetrazine

ttz

1244

C₃H₃N₃

1,3,5-Triazine

triazine135

1245

CH₃N₅

5-Aminotetrazole

c4418615

1246

C₄H₄N₂

1,3-Diazine

diazine13

1247

C₄H₄N₂

Pyrazine

pyrazine

1248

C₄H₄N₂

Pyridazine

pyridazine

1249

C₄H₄N₂

Succinonitrile

c110612

1250

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1251

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1252

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1253

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1254

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1255

C₅H₅N

Pyridine

pyridine

1256

B₃N₃H₆

borazine

1257

C₆H₆

Fulvene

fulvene

1258

C₅H₆N⁺

Pyridinium

c5h6n

1259

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1260

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1261

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1262

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1263

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1264

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1265

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1266

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1267

C₅H₉N

Pentanenitrile

c110598

1268

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1269

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1270

C₅H₁₁N

Cyclopentanamine

cypentam

1271

C₅H₁₁N

Piperidine

piper

1272

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1273

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1274

Li₂CO₃

Lithium Carbonate

li2co3

1275

Na₂CO₃

Sodium Carbonate

na2co3

1276

C₂O₄^--

oxalate anion

c2o4

1277

MgSO₄

Magnesium Sulfate

mgso4

1278

C₂H₂O₄

Oxalic Acid

oxalic

1279

C₂H₃NO₃

Oxamic acid

oxamic

1280

C₄H₄O₂

2(5H)-Furanone

furanone

1281

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1282

C₂H₄N₂O₂

Oxalamide

oxalamide

1283

C₂H₄N₂S₂

Ethanedithioamide

c79403

1284

C₂H₄CO₃

Ethylene carbonate

etco3

1285

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1286

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1287

C₄H₅NO

3-Methylisoxazole

isox3m

1288

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1289

C₄H₅NS

4-Methylthiazole

c693958

1290

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1291

C₅H₆O

2-methylfuran

furan2m

1292

C₅H₆O

3-Methylfuran

furan3m

1293

C₅H₆O

Pentadienal

pdal

1294

C₅H₆S

Thiophene, 2-methyl-

c554143

1295

C₅H₆S

Thiophene, 3-methyl-

c616444

1296

C₄H₆O₂

2,3-Butanedione

c431038

1297

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1298

C₄H₆O₂

Crotonic Acid

crot

1299

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1300

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1301

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1302

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1303

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1304

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1305

C₄H₆OS

Vinyl sulfoxide

c1115157

1306

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1307

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1308

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1309

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1310

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1311

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1312

C₄H₇NO

2-Pyrrolidinone

c616455

1313

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1314

C₄H₇NO

Methacrylamide

c79390

1315

C₄H₇NO

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

c1120645

1316

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1317

C₃H₇ONO

Propyl nitrite

prono

1318

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1319

CH₃CH(NH₂)COOH

Alanine

alanine

1320

CH₃NHCH₂COOH

Sarcosine

sarcosine

1321

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1322

NH₂COOC₂H₅

Urethane

urethane

1323

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1324

C₅H₈O

Cyclopentanone

c120923

1325

C₅H₈O

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

c1487156

1326

C₅H₈O

Methyl cyclopropyl ketone

c765435

1327

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1328

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1329

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1330

C₄H₈O₂

1,3-Dioxane

dioxan13

1331

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1332

C₄H₈O₂

1,4-Dioxane

dioxan14

1333

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1334

C₄H₈OS

s-Ethyl thioacetate

c625605

1335

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1336

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1337

C₄H₉NO

Butanamide

c541355

1338

C₄H₉NO

Propanamide, 2-methyl-

c563837

1339

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1340

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1341

C₅H₁₀O

2-methylbutyraldehyde

2meba

1342

C₅H₁₀O

2-Pentanone

mpk

1343

C₅H₁₀O

3-Pentanone

dek

1344

C₅H₁₀O

Cyclopentanol

c96413

1345

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1346

C₅H₁₀O

Pentanal

pal

1347

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1348

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1349

C₅H₁₀S

Cyclopentanethiol

c1679078

1350

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1351

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1352

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1353

C₄H₁₀O₂

1,3-Butanediol

budiol13

1354

C₄H₁₀O₂

1,4-Butanediol

budiol14

1355

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1356

C₄H₁₀OS

Diethyl sulfoxide

c70291

1357

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1358

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1359

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1360

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1361

C₅H₁₂O

1-Pentanol

pentanol1

1362

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1363

C₅H₁₂O

2-Pentanol

peol2

1364

C₅H₁₂O

3-Pentanol

pentan3ol

1365

C₅H₁₂O

Butane, 1-methoxy-

meobu

1366

C₅H₁₂O

Propane, 1-ethoxy-

proet

1367

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1368

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1369

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1370

C₅H₁₂S

1-Pentanethiol

c110667

1371

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1372

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1373

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1374

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1375

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1376

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1377

C₅H₁₂S

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

c6163640

1378

C₄F₂

difluorobutadiyne

c4f2

1379

ClCOClCO

Oxalyl chloride

oxcl

1380

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1381

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1382

B₂F₄

Diboron tetrafluoride

b2f4

1383

B₂Cl₄

Diboron tetrachloride

b2cl4

1384

C₂F₄

Tetrafluoroethylene

c2f4

1385

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1386

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1387

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1388

CFClCClF

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

cfclcclf

1389

CFClCFCl

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

cfclcfcl

1390

C₂FCl₃

fluorotrichloroethene

c2fcl3

1391

C₂Cl₄

Tetrachloroethylene

c2cl4

1392

C₂Br₄

tetrabromoethene

c2br4

1393

CF₃OF

Trifluoromethylhypofluorite

cf3of

1394

SiF₅^-

silicon pentafluoride anion

sif5-

1395

SOF₄

Sulfur tetrafluoride oxide

sof4

1396

AsF₅

Arsenic pentafluoride

asf5

1397

PCl₅

Phosphorus pentachloride

pcl5

1398

SF₅

Sulfur pentafluoride

sf5

1399

SF₅⁺

pentafluoro sulfur cation

sf5+

1400

SbCl₅

Antimony pentachloride

sbcl5

1401

BrF₅

bromine pentafluoride

brf5

1402

ClF₅

chlorinepentafluoride

clf5

1403

IF₅

pentafluoroiodine

if5

1404

CF₃CHO

trifluoroacetaldehyde

cf3cho

1405

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1406

CHFClCHClF

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

chfclchclf

1407

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1408

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1409

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1410

CHFClCHFCl

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

chfclchfcl

1411

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1412

CHCl₂CHCl₂

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

chcl2chcl2

1413

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1414

CF₃COOH

trifluoroacetic acid

cf3cooh

1415

C₄H₃ClO

Furan, 2-chloro

fur2cl

1416

C₄H₃ClO

Furan,3-chloro

fur3cl

1417

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1418

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1419

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1420

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1421

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1422

C₄H₈Cl₂

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

c2211678

1423

C₄H₈Cl₂

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

c4028562

1424

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1425

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1426

C₄H₈O₂

Butanoic acid

bua

1427

C₆H₅CH₂

benzyl radical

benzyl

1428

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1429

C₆H₅CH₃

toluene

1430

C₇H₈

cycloheptatriene

cht

1431

C₇H₈

Norbornadiene

norbor

1432

C₇H₈

Quadricyclane

qucy

1433

C₇H₁₂

Norbornane

nor

1434

C₇H₁₄

cycloheptane

c7h14

1435

C₇H₁₆

2-methylhexane

2mhex

1436

C₇H₁₆

3-methylhexane

hex3m

1437

C₇H₁₆

heptane

1438

CH(CN)₃

tricyanomethane

mecn3

1439

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1440

C₆H₇N

2-Methylpyridine

1441

C₆H₅NH₂

aniline

1442

C₆H₁₃N

2-Methylpiperidine

pip2m

1443

C₆H₁₃N

cyclohexanamine

cham

1444

C₆H₁₅N

triethylamine

tea

1445

N₂O₅

Dinitrogen pentoxide

n2o5

1446

C₄H₂O₃

Maleic Anhydride

malan

1447

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1448

C₆H₅O

phenoxy radical

phenoxy

1449

C₅H₅NO

2(1H)-Pyridinone

c72762006

1450

C₅H₅NO

2(3H)-Pyridinone

c9000048

1451

C₅H₅NO

2(5H)-Pyridinone

c9000037

1452

C₅H₅NO

2-Pyridinol

c109104

1453

C₅H₅NO

3(2H)-Pyridinone

c9000004

1454

C₅H₅NO

3(4H)-Pyridinone

c9000026

1455

C₅H₅NO

3(6H)-Pyridinone

c9000015

1456

C₅H₅NO

3-Pyridinol

c109002

1457

C₅H₅NO

4(1H)-Pryidinone

c9000060

1458

C₅H₅NO

4(3H)-Pryidinone

c9000059

1459

C₅H₅NO

4-Pyridinol

c626642

1460

C₆H₅OH

phenol

1461

C₆H₆O

2,4-Cyclohexadienone

c24599573

1462

C₆H₆O

2,5-Cyclohexadienone

c5664335

1463

C₆H₅SH

Benzenethiol

phsh

1464

HO₂CCHNH₂CH₂OH

Serine

serine

1465

C₅H₈O₂

Acetylacetone

acac

1466

C₄H₈O₂S

Sulfolane

sulfolane

1467

C₇H₁₀

Norbornene

norbornene

1468

CH(C₂H₃)₃

trivinyl methane

tvm

1469

C₆H₁₀O

cyclohexanone

chexo

1470

C₆H₁₂O

hexanal

c6h12o

1471

C₃H₇OC₃H₇

di-n-propyl ether

propr

1472

F₂CCCF₂

tetrafluoroallene

pfa

1473

CF₃COO^-

trifluoro acetate anion

cf3coo-

1474

CF₃COF

trifluoroacetyl fluoride

cf3cof

1475

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1476

PF₆

Hexafluorophosphate neutral

pf6

1477

PF₆^-

Hexafluorophosphate ion

pf6-

1478

SeF₆

Selenium hexafluoride

sef6

1479

SF₅Cl

sulfur chloropentafluoride

sf5cl

1480

CF₃CHF₂

pentafluoroethane

cf3chf2

1481

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1482

CF₃CHCl₂

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

cf3chcl2

1483

CHCl₂CClF₂

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

chcl2cclf2

1484

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1485

C₆H₅F

Fluorobenzene

bzf

1486

C₆H₅Cl

chlorobenzene

bzcl

1487

C₆H₅Br

bromobenzene

bzbr

1488

C₈H₆

Calicene

calicene

1489

C₆H₅CCH

phenylacetylene

phac

1490

C₈H₆

benzocyclobutadiene

bcbd

1491

C₈H₆

Pentalene

pentalene

1492

C₆H₅CHCH₂

Styrene

styrene

1493

C₈H₈

cyclooctatetraene

cot

1494

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1495

CH₃C₆H₄CH₃

meta-xylene

mxylene

1496

CH₃C₆H₄CH₃

paraxylene

pxylene

1497

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1498

C₈H₁₆

cyclooctane

cyclooct

1499

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1500

C₈H₁₈

Octane

c8h18

1501

C₆H₅CN

phenyl cyanide

phcn

1502

C₆H₁₂N₂

Triethylenediamine

ted

1503

C₄O₄^--

squarate dianion

c4o4--

1504

S₄N₄

Tetrasulfur tetranitride

s4n4

1505

S₈

Octasulfur

1506

C₆H₄O₂

parabenzoquinone

pbq

1507

C₄H₄N₂O₂

Uracil

uracil

1508

C₆H₅OCH₃

Anisole

anisole

1509

C₅H₉NO₂

Proline

proline

1510

C₆H₁₂O₂

Methyl pivalate

c598981

1511

C₆H₁₂O₂

Hexanoic acid

hexa

1512

C₄F₄

tetrafluorcyclobutadiene

c4f4

1513

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1514

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1515

CF₂ClCF₂Cl

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

cf2clcf2cl

1516

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1517

CF₂ClCFCl₂

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

cf2clcfcl2

1518

CF₃CCl₃

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

cf3ccl3

1519

C₂F₆

hexafluoroethane

c2f6

1520

C₂Cl₆

hexachloroethane

c2cl6

1521

IF₇

Iodine heptafluoride

if7

1522

C₆H₄F₂

metadifluorobenzene

mdfb

1523

C₆H₄F₂

orthodifluorobenzene

odfb

1524

C₆H₄F₂

1,4-difluorobenzene

pdfb

1525

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1526

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1527

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1528

C₆H₅NO

nitrosobenzene

bzno

1529

C₉H₈

Indene

indene

1530

C₉H₈

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

snt

1531

C₉H₁₂

n-propyl benzene

prbz

1532

C₉H₂₀

Nonane

nonane

1533

C(CN)₄

tetracyanomethane

c5n4

1534

C₅H₄N₄

purine

1535

C₈H₇N

Indole

indole

1536

C₃H₃N₃O₃

cyanuric acid

cyanuric

1537

C₆H₅NO₂

Nitrobenzene

c6h5no2

1538

C₆H₅COOH

benzoic acid

benzo

1539

CH₃COC₆H₅

acetophenone

acph

1540

C₃Cl₃N₃

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

c3cl3n3

1541

C₃F₆

hexafluoropropene

c3f6

1542

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1543

C₈H₁₈O

1-Octanol

octanol

1544

C₁₀H₈

Azulene

azu

1545

C₁₀H₈

naphthalene

naph

1546

C₁₀H₁₀

bullvalene

bullv

1547

C₁₀H₁₆

adamantane

1548

C₆N₄

Tetracyanoethylene

tcne

1549

C₆N₄^-

tetracyanoethylene anion

tcne-

1550

C₁₀H₂₂

Decane

decane

1551

C₄F₆

perfluorobutadiene

c4f6

1552

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1553

C₃F₈

perfluoropropane

c3f8

1554

Fe(CO)₅

Iron pentacarbonyl

ipc

1555

Fe(C₅H₅)₂

ferrocene

fecp2

1556

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1557

C₁₂H₈

Acenaphthylene

acenaph

1558

C₁₂H₈

biphenylene

biph

1559

C₁₂H₁₀

biphenyl

1560

C₁₂H₁₀

Heptalene

heptalene

1561

C₆H₁₂O₆

Inositol

inositol

1562

C₆F₆

hexafluorobenzene

c6f6

1563

S₂F₁₀

disulphur decafluoride

s2f10

1564

C₁₄H₁₀

Anthracene

anth

1565

C₁₄H₁₀

Phenanthrene

phenanthrene

1566

C₁₄H₁₄

Bibenzyl

bibenzyl

1567

C₁₂H₁₀N₂

azobenzene

1568

C₆H₅COC₆H₅

benzophenone

1569

C₁₆H₁₀

Pyrene

pyrene

1570

C₁₈H₁₂

Tetracene

tetracene

1571

C₁₉H₁₆

Triphenylmethane

tpm

1572

C₂₄H₁₂

Coronene

coronene

1573

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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