CCCBDB List of Species with completed calculations

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List of which calculations are completed at PBE1PBE /3-21G

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	K	Potassium atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Be⁺	Beryllium atom cation	²S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	ZnH⁺	Zinc, protonated
22	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
23	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
24	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
25	BeH₂⁺	Beryllium dihydride cation
26	B	Boron atom	²P	K_h
27	B	Boron atom	⁴P	K_h
28	B⁺	Boron atom cation	¹S	K_h
29	Al^-	Aluminum atom anion	³P	K_h
30	Al⁺	Aluminum atom cation	¹S	K_h
31	Ga	Gallium atom	²P
32	Ga^-	Gallium atom anion	³P	O_h
33	Ga⁺	Gallium atom cation	¹S
34	BH	Boron monohydride	¹Σ	C_∞v
35	BH	Boron monohydride	³Π	C_∞v
36	BH^-	boron monohydride anion	⁴Σ	C_∞v
37	GaH	Gallium monohydride	¹Σ	C_∞v
38	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
39	BH₂^-	boron dihydride anion	³B₁	C_2v
40	BH₂^-	boron dihydride anion	¹A₁	C_2v
41	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
42	BH₃	boron trihydride	¹A₁^'	D_3h
43	BH₃⁺	boron trihydride cation	²B₂	C_2v
44	BH₃⁺	boron trihydride cation		C_2v
45	AlH₃^-	aluminum trihydride anion		C_3v
46	BH₄	borohydride	²B₂	C_2v
47	BH₄^-	borohydride anion	¹A₁	T_d
48	C	Carbon atom	³P₀	K_h
49	C	Carbon atom	³P₁	K_h
50	C^-	Carbon atom anion	²D	K_h
51	C⁺	Carbon atom cation	²P	K_h
52	Si^-	Silicon atom anion	⁴S	K_h
53	Ge	Germanium atom	³P	K_h
54	Ge^-	Germanium anion	⁴S	K_h
55	Ge⁺	Germanium cation	²P	K_h
56	Sn	Tin atom
57	Sn⁺	Tin cation
58	CH	Methylidyne	²Π_1/2	C_∞v
59	SiH	Silylidyne	²Π	C_∞v
60	GeH	germylidene	²Π	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	GeH₂	germylene	¹A₁	C_2v
68	CH₃	Methyl radical	²A₁	D_3h
69	CH₃^-	methyl anion	¹A₁	C_3v
70	CH₃⁺	methyl cation	¹A₁^'	D_3h
71	SiH₃	Silyl radical	²A₁	C_3v
72	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
73	GeH₃	Germyl radical	²A₁	C_3v
74	GeH₃⁺	germyl cation	¹A₁^'	D_3h
75	CD₄	methane-d4	¹A₁	T_d
76	CH₂D₂	methane-d2	¹A₁	C_2v
77	CH₃D	methane-d	¹A₁	C_3v
78	CH₄	Methane	¹A₁	T_d
79	CH₄^-	Methane anion	²A₁	T_d
80	CH₄^-	Methane anion	²A₁	C_3v
81	CHD₃	methane-d3	¹A₁	C_3v
82	SiH₂D₂	silane-d2
83	SiH₄	Silane	¹A₁	T_d
84	GeH₄	Germane	¹A₁	T_d
85	SnH₄	Stannane
86	SiH₅⁺	Silane, protonated
87	N	Nitrogen atom	⁴S	K_h
88	N	Nitrogen atom	²D	K_h
89	N⁺	Nitrogen atom cation	³P	K_h
90	P	Phosphorus atom	⁴S	K_h
91	As	Arsenic atomic	⁴S	K_h
92	As^-	Arsenic anion	³P	K_h
93	As⁺	Arsenic cation	³P	K_h
94	Sb	Antimony atom
95	PH	phosphorus monohydride	³Σ^-	C_∞v
96	AsH	Arsenic monohydride	³Σ	C_∞v
97	SbH	Antimony monohydride
98	NH₂	Amino radical	²B₁	C_2v
99	NH₂⁺	Amino cation	³B₁	C_2v
100	NH₂⁺	Amino cation	¹A₁	C_2v
101	NH₃	Ammonia	¹A₁	C_3v
102	NH₃^-	Ammonia anion	²A₁	C_3v
103	NH₃⁺	ammonia cation	²A₂^"	D_3h
104	PH₃	Phosphine	¹A₁	C_3v
105	PH₃⁺	Phosphine cation	²A₁	C_3v
106	AsH₃	Arsine	¹A₁	C_3v
107	AsH₃⁺	Arsine cation	²A₁	C_3v
108	SbH₃	Stibine
109	AsH₄⁺	Arsonium
110	NH₄	Ammonium radical
111	NH₄⁺	ammonium cation	¹A₁	T_d
112	PH₄	Phosphoranyl radical
113	O	Oxygen atom	³S	K_h
114	O⁺	Oxygen atom cation	⁴S	K_h
115	S	Sulfur atom
116	Se	Selenium atom	³P	K_h
117	Se^-	Selenium atom anion	²P	K_h
118	Se⁺	Selenium atom cation	⁴S	K_h
119	Te	Tellurium atom
120	Te⁺	Tellurium atom cation
121	OH	Hydroxyl radical	²Π	C_∞v
122	OH^-	hydroxide anion	¹Σ	C_∞v
123	OH⁺	hydoxyl cation	³Σ	C_∞v
124	HSe	Selenium monohydride	²Π	C_∞v
125	HSe^-	selenium monohydride anion	¹Σ	C_∞v
126	HSe⁺	selenium monohydride cation	³Σ	C_∞v
127	TeH	Telluryl radical
128	H₂O	Water	¹A₁	C_2v
129	H₂O^-	water anion	²A₁	C_2v
130	H₂O^-	water anion	²A^'	C_s
131	H₂O⁺	water cation	²B₁	C_2v
132	HDO	Water-d1	¹A₁	C_2v
133	H₂S	Hydrogen sulfide	¹A₁	C_2v
134	H₂Se	Hydrogen selenide	¹A₁	C_2v
135	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
136	H₂Te	Hydrogen Telluride
137	H₃O⁺	hydronium cation	¹A₁	C_3v
138	H₃S⁺	Sulfonium cation	¹A₁	C_3v
139	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
140	F	Fluorine atom	²P	K_h
141	F^-	Fluorine atom anion	¹S	K_h
142	F⁺	Fluorine atom cation	³S	K_h
143	F⁺	Fluorine atom cation	¹D	K_h
144	Cl	Chlorine atom	²P	K_h
145	Br	Bromine atom	²P	K_h
146	Br^-	Bromine atom anion	¹S	K_h
147	Br⁺	Bromine atom cation	³P	K_h
148	I^-	Iodine atom anion	¹S	K_h
149	I⁺	Iodine atom cation	³P	K_h
150	HF	Hydrogen fluoride	¹Σ	C_∞v
151	HF^-	hydrogen fluoride anion	²Σ	C_∞v
152	HF⁺	hydrogen fluoride cation	²Π	C_∞v
153	HCl	Hydrogen chloride	¹Σ	C_∞v
154	HCl^-	hydrogen chloride anion	²Σ	C_∞v
155	HCl⁺	hydrogen chloride cation	²Π	C_∞v
156	HBr	hydrogen bromide	¹Σ	C_∞v
157	HBr^-	hydrogen bromide anion	²Σ	C_∞v
158	HBr⁺	hydrogen bromide cation	²Π	C_∞v
159	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
160	Ne	Neon atom	¹S	K_h
161	Ne	Neon atom
162	Ne⁺	Neon atom cation	²P	K_h
163	Xe	Xenon atom	¹S	K_h
164	HeLi⁺	Helium Lithium cation
165	NeH	neon hydrogen	²Σ	C_∞v
166	ArH⁺	Argon hydride cation	¹Σ	C_∞v
167	XeH⁺	Xenon, protonated	¹Σ	C_∞v
168	Li₂	Lithium diatomic	¹Σ_g	D_∞v
169	NaLi	lithium sodium	¹Σ	C_∞v
170	Na₂	Sodium diatomic	¹Σ_g	D_∞h
171	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
172	LiBe	Lithium Beryllium	²Σ	C_∞v
173	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
174	Be₂	Beryllium diatomic	³Π_g	D_∞h
175	LiB	Lithium boride	³Π	C_∞v
176	LiAl	Lithium Aluminum
177	BeB	Beryllium monoboride	²Π	C_∞v
178	B₂	Boron diatomic	³Σ_g	D_∞h
179	B₂	Boron diatomic	¹Σ_g	D_∞h
180	B₂	Boron diatomic	⁵Σ_u	D_∞h
181	B₂⁺	Boron diatomic cation	²Π	D_∞h
182	AlGa	Aluminum Gallium	³Σ	C_∞v
183	HBBH	Diborane(2)	³Σ_G	D_∞h
184	LiBH₄	Lithium borohydride	¹A₁	C_3v
185	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
186	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
187	B₂H₆	Diborane	¹A_g	D_2h
188	B₂H₆⁺	Diborane cation
189	LiC	Lithium Carbide	⁴Σ	C_∞v
190	BeC	Beryllium Carbide	³Σ^-	C_∞v
191	BeC	Beryllium Carbide
192	CaC	Calcium monocarbide
193	BC	boron monocarbide	⁴Σ^-	C_∞v
194	BSi	Boron silicide	²Σ	C_∞v
195	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
196	C₂	Carbon diatomic	³Σ_g^-
197	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
198	GeC	Germanium monocarbide	¹Σ	C_∞v
199	SiGe	Silicon Germanium
200	C₂H	Ethynyl radical	²Σ	C_∞v
201	C₂H^-	Ethynyl anion	¹Σ	C_∞v
202	C₂H₂	Acetylene	¹Σ_g	D_∞h
203	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
204	C₂H₂⁺	acetylene cation
205	CCH₂	vinylidene	³B₂	C_2v
206	H₂CC^-	vinylidene anion
207	HCCH^-	acetylene anion
208	HCCH^-	acetylene anion
209	Si₂H₂	disilyne
210	Si₂H₂	disilyne
211	Si₂H₂	disilyne
212	Si₂H₂	disilyne
213	CH₃Li	methyl lithium	¹A₁	C_3v
214	CH₂BH	methyleneborane	¹A₁	C_2v
215	C₂H₃	vinyl	²A^'	C_s
216	C₂H₃^-	vinyl anion	¹A^'	C_s
217	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
218	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
219	C₂H₄	Ethylene	¹A_g	D_2h
220	C₂H₄^-	Ethylene anion	²A_g	C_2h
221	C₂H₄⁺	Ethylene cation	²B₃	D₂
222	Si₂H₄	Disilene
223	Si₂H₄	Disilene
224	Si₂H₄	Disilene
225	CH₃BH₂	methylborane	¹A^'	C_s
226	C₂H₅	Ethyl radical	²A^'	C_s
227	C₂H₅^-	Ethyl anion	¹A^'	C_s
228	C₂H₆	Ethane	¹A_1g	D_3d
229	C₂H₆	Ethane	¹A₁^'	D_3h
230	C₂H₆⁺	ethane cation	²B_g	C_2h
231	C₂H₆⁺	ethane cation	²A_g	C_i
232	Si₂H₆	disilane	¹E_u	D_3d
233	C₂H₇⁺	Ethane, protonated	¹A	C₂
234	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
235	LiN	Lithium Nitride	³Σ	C_∞v
236	LiP	Lithium monophosphide
237	LiP	Lithium monophosphide
238	BeN	Beryllium mononitride	⁴Σ	C_∞v
239	BeN	Beryllium mononitride	²Π	C_∞v
240	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
241	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
242	MgN	Magnesium Nitride
243	MgN	Magnesium Nitride
244	AlP	Aluminum monophosphide	³Σ	C_∞v
245	GaAs	Gallium arsenide	³Π
246	GaAs	Gallium arsenide	¹Σ
247	BN	boron nitride	³Π	C_∞v
248	BN	boron nitride	¹Σ	C_∞v
249	CN	Cyano radical	²Σ	C_∞v
250	CN^-	cyanide anion	¹Σ	C_∞v
251	SiP	Silicon monophosphide	²Π	C_∞v
252	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
253	N₂	Nitrogen diatomic
254	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
255	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
256	PN	Phosphorus mononitride	¹Σ	C_∞v
257	HCN	Hydrogen cyanide	¹Σ	C_∞v
258	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
259	HNC⁺	hydrogen isocyanide cation
260	HCP⁺	Phosphaethyne cation
261	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
262	LiNH₂	lithium amide
263	HBNH	Boranimine	¹Σ	C_∞v
264	CNH₂	Aminomethylidyne radical	²B₂	C_2v
265	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
266	HCNH	methyleneazane	²A^'	CS cis
267	HCNH	methyleneazane	²A^'	CS trans
268	H₂NN	Isodiazene
269	N₂H₂	(E)-diazene	¹A_g	C_2h
270	N₂H₂	(Z)-Diazene	¹A₁	C_2v
271	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
272	CH₂NH	Methanimine	¹A^'	C_s
273	CH₂NH⁺	Methanimine cation
274	CHNH₂	aminomethylene
275	CHNH₂⁺	Aminocarbene cation
276	BH₂NH₂	Boranamine
277	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
278	N₂H₄	Hydrazine	¹A	C₂
279	N₂H₄⁺	hydrazine cation	²A_G	C_2h
280	CH₃NH₂	methyl amine	¹A^'	C_s
281	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
282	SiH₃NH₂	Silane, amino
283	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
284	BH₃PH₃	borane phosphine
285	BH₃NH₃	borane ammonia	¹A₁	C_3v
286	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
287	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
288	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
289	N₂H₇⁺	ammonia ammonium dimer
290	LiO	lithium oxide	²Σ	C_∞v
291	LiSe	Lithium monoselenide
292	BeO	beryllium oxide	¹Σ	C_∞v
293	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
294	CaO	Calcium monoxide	¹Σ	C_∞v
295	BO	boron monoxide	²Σ	C_∞v
296	GaO	Gallium monoxide	²Σ	C_∞v
297	GaS	Gallium monosulfide
298	CO	Carbon monoxide	¹Σ	C_∞v
299	CO^-	carbon monoxide anion	²Π	C_∞v
300	CO⁺	carbon monoxide cation	²Σ	C_∞v
301	SiO	Silicon monoxide	¹Σ	C_∞v
302	SiS	silicon monosulfide	¹Σ	C_∞v
303	CSe	Carbon monoselenide	¹Σ	C_∞v
304	GeO	Germanium monoxide	¹Σ	C_∞v
305	SiSe	Silicon Monoselenide
306	SiSe⁺	Silicon Monoselenide cation
307	GeSe	Germanium monoselenide
308	NO	Nitric oxide	²Π	C_∞v
309	NO^-	nitric oxide anion	³Σ	C_∞v
310	NO⁺	nitric oxide cation	¹Σ	C_∞v
311	PS	phosphorus sulfide	²Σ	C_∞v
312	O₂	Oxygen diatomic	³Σ_g	D_∞h
313	O₂	Oxygen diatomic	¹Δ_g	D_∞h
314	O₂^-	oxygen diatomic anion	²Π	D_∞h
315	O₂^--	dioxygen dianion
316	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
317	SO	Sulfur monoxide	³Σ	C_∞v
318	SO	Sulfur monoxide	¹Σ	C_∞v
319	SO⁺	sulfur monoxide cation	²Π	C_∞v
320	S₂	Sulfur diatomic	³Σ_g	D_∞h
321	SeO	Selenium monoxide	³Σ	C_∞v
322	TeO	Tellurium monoxide
323	Se₂	Selenium diatomic	³Σ_g	D_∞h
324	Te₂	Tellurium diatomic
325	LiOH	lithium hydroxide	¹Σ	C_∞v
326	BeOH	beryllium monohydroxide	²A^'	C_s
327	BeOH	beryllium monohydroxide	²Σ	C_∞v
328	HBO	Boron hydride oxide	¹Σ	C_∞v
329	HBS	hydrogen boron sulfide	¹Σ	C_∞v
330	COH	Hydroxymethylidyne
331	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
332	HCO	Formyl radical	²A^'	C_s
333	HCO^-	formyl anion	¹A^'	C_s
334	HCO⁺	Formyl cation	¹Σ	C_∞v
335	HNO	Nitrosyl hydride	¹A^'	C_s
336	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
337	NOH	Hydroxyimidogen	³A^"	C_s
338	NOH⁺	O-protonated nitric oxide	²A^'	C_s
339	HO₂	Hydroperoxy radical	²A^"	C_s
340	HO₂⁺	Hydroperoxy cation	³A^"	C_s
341	HSO⁺	Sulfur Monoxide, S-protonated
342	SOH	Sulfur Hydroxide
343	SOH⁺	Sulfur Monoxide, protonated
344	H₂CO	Formaldehyde	¹A₁	C_2v
345	H₂CO^-	formaldehyde anion	²A^'	C_s
346	H₂CO^-	formaldehyde anion
347	H₂CO⁺	formaldehyde cation	²B₂	C_2v
348	HOCH	hydroxycarbene	¹A^'	CS trans
349	HOCH	hydroxycarbene	¹A^'	CS cis
350	H₂CS	Thioformaldehyde	¹A₁	C_2v
351	H₂CS^-	thioformaldehyde anion
352	H₂CS^-	thioformaldehyde anion
353	H₂CSe	Selenoformaldehyde
354	H₂NO	nitroxide	²B₁	C_2v
355	H₂NO	nitroxide	²A^'	C_s
356	H₂O₂	Hydrogen peroxide	¹A	C₂
357	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
358	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
359	H₂OO	water oxide
360	HOSH	hydrogen thioperoxide
361	H₂Se₂	hydrogen diselenide
362	CH₂OH	Hydroxymethyl radical	²A	C₁
363	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
364	CH₃O^-	methoxy anion	¹A₁	C_3v
365	CH₃O⁺	Methoxy cation	³A₁	C_3v
366	NH₂OH	hydroxylamine	¹A^'	C_s
367	NH₂OH⁺	Hydroxylamine cation
368	NH₃O	Ammonia Oxide	¹A₁	C_3v
369	NH₂SH	Thiohydroxylamine
370	NH₂SH	Thiohydroxylamine
371	NH₃S	sulfidoazane
372	CH₃OH	Methyl alcohol	¹A^'	C_s
373	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
374	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
375	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
376	CH₃OH⁺	Methyl alcohol cation	²A	C₁
377	CH₃SH	Methanethiol	¹A^'	C_s
378	SiH₃OH	silanol
379	NH₂OH₂⁺	protonated hydroxylamine
380	NH₃OH⁺	N-protonated hydroxylamine
381	H₂OH₂O	water dimer	¹A^'	C_s
382	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
383	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
384	LiF	lithium fluoride	¹Σ	C_∞v
385	LiCl	lithium chloride	¹Σ	C_∞v
386	NaF⁺	sodium fluoride cation	²Σ	C_∞v
387	LiBr	Lithium Bromide	¹Σ	C_∞v
388	LiI	Lithium Iodide
389	NaI	Sodium Iodide
390	LiF⁺	lithium fluoride cation	²Π	C_∞v
391	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
392	CaBr	Calcium monobromide
393	BF	Boron monofluoride	¹Σ	C_∞v
394	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
395	GaF	Gallium monofluoride	¹Σ	C_∞v
396	AlBr	Aluminum monobromide
397	GaCl	Gallium monochloride	¹Σ_G	C_∞v
398	AlI	Aluminum monoiodide
399	GaBr	Gallium monobromide
400	CF	Fluoromethylidyne	²Π	C_∞v
401	SiCl	Clorosilylidyne	²Π	C_∞v
402	CBr	Carbon monobromide	²Π	C_∞v
403	GeF	Germanium monofluoride	²Π	C_∞v
404	GeCl	Germanium monochloride	²Π	C_∞v
405	GeCl⁺	Germanium monochloride cation
406	SiBr	Silicon monobromide	²Π	C_∞v
407	SiBr⁺	Silicon monobromide cation
408	NCl	nitrogen monochloride	³Σ	C_∞v
409	PBr	Phosphorus monobromide
410	FO	Oxygen monofluoride	²Π	C_∞v
411	ClO	Monochlorine monoxide	²Π	C_∞v
412	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
413	SF	Monosulfur monofluoride	²Π	C_∞v
414	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
415	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
416	BrO	Bromine monoxide	²Π	C_∞v
417	BrO⁺	Bromine monoxide cation
418	SBr	Sulfur monobromide radical
419	SBr⁺	Sulfur monobromide cation
420	IO	Iodine monoxide
421	SeBr	Selenium monobromide
422	BrCl	Bromine monochloride	¹Σ	C_∞v
423	F₂	Fluorine diatomic	¹Σ_g	D_∞h
424	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
425	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
426	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
427	ClF⁺	clorine monofluoride cation	²Π	C_∞v
428	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
429	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
430	BrF	Bromine monofluoride	¹Σ	C_∞v
431	IF	Iodine monofluoride	¹Σ	C_∞v
432	Br₂	Bromine diatomic	¹Σ_g	D_∞h
433	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
434	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
435	ICl	Iodine monochloride	¹Σ	C_∞v
436	IBr	Iodine monobromide	¹Σ	C_∞v
437	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
438	HCF	Fluoromethylene	¹A^'	C_s
439	HCF	Fluoromethylene	³A^"	C_s
440	HSiF	fluorosilylene
441	HSiCl	Chlorosilylene
442	HSiBr	monobromosilylene
443	HOF	Hypofluorous acid	¹A^'	C_s
444	HOCl	hypochlorous acid	¹A^'	C_s
445	HOCl⁺	hypochlorous acid cation
446	HOI	Hypoiodous acid
447	F₂H⁺	Fluorine, protonated	¹A^'	C_s
448	ClFH⁺	Chlorine fluoride, F-protonated
449	FClH⁺	Chlorine fluoride, Cl-protonated
450	CH₂Br	bromomethyl radical
451	CH₂F	fluoromethyl radical	²A	C_s
452	CH₂F⁺	fluoromethyl cation
453	CH₂Cl⁺	chloromethyl cation
454	CH₂Cl	chloromethyl radical	²A^'	C_s
455	CH₂Cl	chloromethyl radical	²B₁	C_2v
456	NH₂Cl	chloramine	¹A^'	C_s
457	CH₃F⁺	methyl fluoride cation
458	CD₃F	methylfluoride-d3	¹A₁	C_3v
459	CH₃F	Methyl fluoride	¹A₁	C_3v
460	CH₃Cl	Methyl chloride	¹A₁	C_3v
461	CH₃Cl⁺	Methyl chloride cation
462	SiH₃F	monofluorosilane	¹A₁	C_3v
463	SiH₃Cl	chlorosilane	¹A₁	C₁
464	CH₃Br	methyl bromide	¹A₁	C_3v
465	GeH₃F	monofluorogermane
466	GeH₃Cl	monochlorogermane
467	SiH₃I	Silyl Iodide
468	NH₃Cl⁺	protonated monochloroammonia
469	CH₃ClH⁺	methyl chloride, protonated
470	NH₄Cl	Ammonium chloride
471	LiNe⁺	Lithium Neon cation
472	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
473	Ar₂	Argon diatomic	¹S_g	D_∞h
474	Li₃	Lithium trimer	²B₂	C_2v
475	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
476	C₃	carbon trimer	¹Σ_g	D_∞h
477	C₃	carbon trimer	¹A₁	C_2v
478	SiC₂	Silicon dicarbide
479	C₃H₃	cyclopropenyl radical	²A^'	C_s
480	C₃H₄	cyclopropene	¹A₁	C_2v
481	CH₂CCH₂	allene	¹A₁	D_2d
482	CH₃CCH	propyne	¹A^'	C_3v
483	C₃H₅	Allyl radical	²A₂	C_2v
484	C₃H₅	Allyl radical	²A^"	C_s
485	CH₃CHCH	1-propenyl radical	²A^'	C_s
486	C₃H₆	Cyclopropane	¹A₁^'	D_3h
487	CH₂CHCH₃	Propene	¹A^'	C_s
488	C₃H₇	n-Propyl radical	²A^"	C₁
489	C₃H₇⁺	cyclopropane, protonated
490	CH₃CHCH₃	Isopropyl radical	²A	C₂
491	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
492	C₃H₈	Propane	¹A₁	C_2v
493	Si₃H₈	trisilane
494	LiCN	lithium cyanide	¹Σ	C*V LiCN
495	LiCN	lithium cyanide	¹A^'	C_s
496	LiCN	lithium cyanide	¹Σ	C*V LiNC
497	KCN	Potassium cyanide	¹A^'	C_s
498	ZnCN	Zinc monocyanide	²Σ	C_∞v
499	ZnNC	Zinc isocyanide	²Σ	C_∞v
500	AlCN	Aluminum monocyanide

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

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

BH^-

boron monohydride anion

⁴Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Tin atom

Sn⁺

Tin cation

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

GeH

germylidene

²Π

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

CH₃D

methane-d

¹A₁

C_3v

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

CHD₃

methane-d3

¹A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SnH₄

Stannane

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Nitrogen atom

²D

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Antimony atom

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

SbH

Antimony monohydride

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

100

NH₂⁺

Amino cation

¹A₁

C_2v

101

NH₃

Ammonia

¹A₁

C_3v

102

NH₃^-

Ammonia anion

²A₁

C_3v

103

NH₃⁺

ammonia cation

²A₂^"

D_3h

104

PH₃

Phosphine

¹A₁

C_3v

105

PH₃⁺

Phosphine cation

²A₁

C_3v

106

AsH₃

Arsine

¹A₁

C_3v

107

AsH₃⁺

Arsine cation

²A₁

C_3v

108

SbH₃

Stibine

109

AsH₄⁺

Arsonium

110

NH₄

Ammonium radical

111

NH₄⁺

ammonium cation

¹A₁

T_d

112

PH₄

Phosphoranyl radical

113

Oxygen atom

³S

K_h

114

O⁺

Oxygen atom cation

⁴S

K_h

115

Sulfur atom

116

Selenium atom

³P

K_h

117

Se^-

Selenium atom anion

²P

K_h

118

Se⁺

Selenium atom cation

⁴S

K_h

119

Tellurium atom

120

Te⁺

Tellurium atom cation

121

Hydroxyl radical

²Π

C_∞v

122

OH^-

hydroxide anion

¹Σ

C_∞v

123

OH⁺

hydoxyl cation

³Σ

C_∞v

124

HSe

Selenium monohydride

²Π

C_∞v

125

HSe^-

selenium monohydride anion

¹Σ

C_∞v

126

HSe⁺

selenium monohydride cation

³Σ

C_∞v

127

TeH

Telluryl radical

128

H₂O

Water

¹A₁

C_2v

129

H₂O^-

water anion

²A₁

C_2v

130

H₂O^-

water anion

²A^'

C_s

131

H₂O⁺

water cation

²B₁

C_2v

132

HDO

Water-d1

¹A₁

C_2v

133

H₂S

Hydrogen sulfide

¹A₁

C_2v

134

H₂Se

Hydrogen selenide

¹A₁

C_2v

135

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

136

H₂Te

Hydrogen Telluride

137

H₃O⁺

hydronium cation

¹A₁

C_3v

138

H₃S⁺

Sulfonium cation

¹A₁

C_3v

139

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

140

Fluorine atom

²P

K_h

141

F^-

Fluorine atom anion

¹S

K_h

142

F⁺

Fluorine atom cation

³S

K_h

143

F⁺

Fluorine atom cation

¹D

K_h

144

Chlorine atom

²P

K_h

145

Bromine atom

²P

K_h

146

Br^-

Bromine atom anion

¹S

K_h

147

Br⁺

Bromine atom cation

³P

K_h

148

I^-

Iodine atom anion

¹S

K_h

149

I⁺

Iodine atom cation

³P

K_h

150

Hydrogen fluoride

¹Σ

C_∞v

151

HF^-

hydrogen fluoride anion

²Σ

C_∞v

152

HF⁺

hydrogen fluoride cation

²Π

C_∞v

153

HCl

Hydrogen chloride

¹Σ

C_∞v

154

HCl^-

hydrogen chloride anion

²Σ

C_∞v

155

HCl⁺

hydrogen chloride cation

²Π

C_∞v

156

HBr

hydrogen bromide

¹Σ

C_∞v

157

HBr^-

hydrogen bromide anion

²Σ

C_∞v

158

HBr⁺

hydrogen bromide cation

²Π

C_∞v

159

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

160

Neon atom

¹S

K_h

161

Neon atom

162

Ne⁺

Neon atom cation

²P

K_h

163

Xenon atom

¹S

K_h

164

HeLi⁺

Helium Lithium cation

165

NeH

neon hydrogen

²Σ

C_∞v

166

ArH⁺

Argon hydride cation

¹Σ

C_∞v

167

XeH⁺

Xenon, protonated

¹Σ

C_∞v

168

Li₂

Lithium diatomic

¹Σ_g

D_∞v

169

NaLi

lithium sodium

¹Σ

C_∞v

170

Na₂

Sodium diatomic

¹Σ_g

D_∞h

171

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

172

LiBe

Lithium Beryllium

²Σ

C_∞v

173

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

174

Be₂

Beryllium diatomic

³Π_g

D_∞h

175

LiB

Lithium boride

³Π

C_∞v

176

LiAl

Lithium Aluminum

177

BeB

Beryllium monoboride

²Π

C_∞v

178

B₂

Boron diatomic

³Σ_g

D_∞h

179

B₂

Boron diatomic

¹Σ_g

D_∞h

180

B₂

Boron diatomic

⁵Σ_u

D_∞h

181

B₂⁺

Boron diatomic cation

²Π

D_∞h

182

AlGa

Aluminum Gallium

³Σ

C_∞v

183

HBBH

Diborane(2)

³Σ_G

D_∞h

184

LiBH₄

Lithium borohydride

¹A₁

C_3v

185

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

186

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

187

B₂H₆

Diborane

¹A_g

D_2h

188

B₂H₆⁺

Diborane cation

189

LiC

Lithium Carbide

⁴Σ

C_∞v

190

BeC

Beryllium Carbide

³Σ^-

C_∞v

191

BeC

Beryllium Carbide

192

CaC

Calcium monocarbide

193

boron monocarbide

⁴Σ^-

C_∞v

194

BSi

Boron silicide

²Σ

C_∞v

195

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

196

C₂

Carbon diatomic

³Σ_g^-

197

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

198

GeC

Germanium monocarbide

¹Σ

C_∞v

199

SiGe

Silicon Germanium

200

C₂H

Ethynyl radical

²Σ

C_∞v

201

C₂H^-

Ethynyl anion

¹Σ

C_∞v

202

C₂H₂

Acetylene

¹Σ_g

D_∞h

203

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

204

C₂H₂⁺

acetylene cation

205

CCH₂

vinylidene

³B₂

C_2v

206

H₂CC^-

vinylidene anion

207

HCCH^-

acetylene anion

208

HCCH^-

acetylene anion

209

Si₂H₂

disilyne

210

Si₂H₂

disilyne

211

Si₂H₂

disilyne

212

Si₂H₂

disilyne

213

CH₃Li

methyl lithium

¹A₁

C_3v

214

CH₂BH

methyleneborane

¹A₁

C_2v

215

C₂H₃

vinyl

²A^'

C_s

216

C₂H₃^-

vinyl anion

¹A^'

C_s

217

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

218

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

219

C₂H₄

Ethylene

¹A_g

D_2h

220

C₂H₄^-

Ethylene anion

²A_g

C_2h

221

C₂H₄⁺

Ethylene cation

²B₃

D₂

222

Si₂H₄

Disilene

223

Si₂H₄

Disilene

224

Si₂H₄

Disilene

225

CH₃BH₂

methylborane

¹A^'

C_s

226

C₂H₅

Ethyl radical

²A^'

C_s

227

C₂H₅^-

Ethyl anion

¹A^'

C_s

228

C₂H₆

Ethane

¹A_1g

D_3d

229

C₂H₆

Ethane

¹A₁^'

D_3h

230

C₂H₆⁺

ethane cation

²B_g

C_2h

231

C₂H₆⁺

ethane cation

²A_g

C_i

232

Si₂H₆

disilane

¹E_u

D_3d

233

C₂H₇⁺

Ethane, protonated

¹A

C₂

234

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

235

LiN

Lithium Nitride

³Σ

C_∞v

236

LiP

Lithium monophosphide

237

LiP

Lithium monophosphide

238

BeN

Beryllium mononitride

⁴Σ

C_∞v

239

BeN

Beryllium mononitride

²Π

C_∞v

240

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

241

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

242

MgN

Magnesium Nitride

243

MgN

Magnesium Nitride

244

AlP

Aluminum monophosphide

³Σ

C_∞v

245

GaAs

Gallium arsenide

³Π

246

GaAs

Gallium arsenide

¹Σ

247

boron nitride

³Π

C_∞v

248

boron nitride

¹Σ

C_∞v

249

Cyano radical

²Σ

C_∞v

250

CN^-

cyanide anion

¹Σ

C_∞v

251

SiP

Silicon monophosphide

²Π

C_∞v

252

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

253

N₂

Nitrogen diatomic

254

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

255

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

256

Phosphorus mononitride

¹Σ

C_∞v

257

HCN

Hydrogen cyanide

¹Σ

C_∞v

258

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

259

HNC⁺

hydrogen isocyanide cation

260

HCP⁺

Phosphaethyne cation

261

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

262

LiNH₂

lithium amide

263

HBNH

Boranimine

¹Σ

C_∞v

264

CNH₂

Aminomethylidyne radical

²B₂

C_2v

265

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

266

HCNH

methyleneazane

²A^'

CS cis

267

HCNH

methyleneazane

²A^'

CS trans

268

H₂NN

Isodiazene

269

N₂H₂

(E)-diazene

¹A_g

C_2h

270

N₂H₂

(Z)-Diazene

¹A₁

C_2v

271

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

272

CH₂NH

Methanimine

¹A^'

C_s

273

CH₂NH⁺

Methanimine cation

274

CHNH₂

aminomethylene

275

CHNH₂⁺

Aminocarbene cation

276

BH₂NH₂

Boranamine

277

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

278

N₂H₄

Hydrazine

¹A

C₂

279

N₂H₄⁺

hydrazine cation

²A_G

C_2h

280

CH₃NH₂

methyl amine

¹A^'

C_s

281

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

282

SiH₃NH₂

Silane, amino

283

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

284

BH₃PH₃

borane phosphine

285

BH₃NH₃

borane ammonia

¹A₁

C_3v

286

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

287

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

288

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

289

N₂H₇⁺

ammonia ammonium dimer

290

LiO

lithium oxide

²Σ

C_∞v

291

LiSe

Lithium monoselenide

292

BeO

beryllium oxide

¹Σ

C_∞v

293

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

294

CaO

Calcium monoxide

¹Σ

C_∞v

295

boron monoxide

²Σ

C_∞v

296

GaO

Gallium monoxide

²Σ

C_∞v

297

GaS

Gallium monosulfide

298

Carbon monoxide

¹Σ

C_∞v

299

CO^-

carbon monoxide anion

²Π

C_∞v

300

CO⁺

carbon monoxide cation

²Σ

C_∞v

301

SiO

Silicon monoxide

¹Σ

C_∞v

302

SiS

silicon monosulfide

¹Σ

C_∞v

303

CSe

Carbon monoselenide

¹Σ

C_∞v

304

GeO

Germanium monoxide

¹Σ

C_∞v

305

SiSe

Silicon Monoselenide

306

SiSe⁺

Silicon Monoselenide cation

307

GeSe

Germanium monoselenide

308

Nitric oxide

²Π

C_∞v

309

NO^-

nitric oxide anion

³Σ

C_∞v

310

NO⁺

nitric oxide cation

¹Σ

C_∞v

311

phosphorus sulfide

²Σ

C_∞v

312

O₂

Oxygen diatomic

³Σ_g

D_∞h

313

O₂

Oxygen diatomic

¹Δ_g

D_∞h

314

O₂^-

oxygen diatomic anion

²Π

D_∞h

315

O₂^--

dioxygen dianion

316

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

317

Sulfur monoxide

³Σ

C_∞v

318

Sulfur monoxide

¹Σ

C_∞v

319

SO⁺

sulfur monoxide cation

²Π

C_∞v

320

S₂

Sulfur diatomic

³Σ_g

D_∞h

321

SeO

Selenium monoxide

³Σ

C_∞v

322

TeO

Tellurium monoxide

323

Se₂

Selenium diatomic

³Σ_g

D_∞h

324

Te₂

Tellurium diatomic

325

LiOH

lithium hydroxide

¹Σ

C_∞v

326

BeOH

beryllium monohydroxide

²A^'

C_s

327

BeOH

beryllium monohydroxide

²Σ

C_∞v

328

HBO

Boron hydride oxide

¹Σ

C_∞v

329

HBS

hydrogen boron sulfide

¹Σ

C_∞v

330

COH

Hydroxymethylidyne

331

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

332

HCO

Formyl radical

²A^'

C_s

333

HCO^-

formyl anion

¹A^'

C_s

334

HCO⁺

Formyl cation

¹Σ

C_∞v

335

HNO

Nitrosyl hydride

¹A^'

C_s

336

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

337

NOH

Hydroxyimidogen

³A^"

C_s

338

NOH⁺

O-protonated nitric oxide

²A^'

C_s

339

HO₂

Hydroperoxy radical

²A^"

C_s

340

HO₂⁺

Hydroperoxy cation

³A^"

C_s

341

HSO⁺

Sulfur Monoxide, S-protonated

342

SOH

Sulfur Hydroxide

343

SOH⁺

Sulfur Monoxide, protonated

344

H₂CO

Formaldehyde

¹A₁

C_2v

345

H₂CO^-

formaldehyde anion

²A^'

C_s

346

H₂CO^-

formaldehyde anion

347

H₂CO⁺

formaldehyde cation

²B₂

C_2v

348

HOCH

hydroxycarbene

¹A^'

CS trans

349

HOCH

hydroxycarbene

¹A^'

CS cis

350

H₂CS

Thioformaldehyde

¹A₁

C_2v

351

H₂CS^-

thioformaldehyde anion

352

H₂CS^-

thioformaldehyde anion

353

H₂CSe

Selenoformaldehyde

354

H₂NO

nitroxide

²B₁

C_2v

355

H₂NO

nitroxide

²A^'

C_s

356

H₂O₂

Hydrogen peroxide

¹A

C₂

357

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

358

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

359

H₂OO

water oxide

360

HOSH

hydrogen thioperoxide

361

H₂Se₂

hydrogen diselenide

362

CH₂OH

Hydroxymethyl radical

²A

C₁

363

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

364

CH₃O^-

methoxy anion

¹A₁

C_3v

365

CH₃O⁺

Methoxy cation

³A₁

C_3v

366

NH₂OH

hydroxylamine

¹A^'

C_s

367

NH₂OH⁺

Hydroxylamine cation

368

NH₃O

Ammonia Oxide

¹A₁

C_3v

369

NH₂SH

Thiohydroxylamine

370

NH₂SH

Thiohydroxylamine

371

NH₃S

sulfidoazane

372

CH₃OH

Methyl alcohol

¹A^'

C_s

373

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

374

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

375

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

376

CH₃OH⁺

Methyl alcohol cation

²A

C₁

377

CH₃SH

Methanethiol

¹A^'

C_s

378

SiH₃OH

silanol

379

NH₂OH₂⁺

protonated hydroxylamine

380

NH₃OH⁺

N-protonated hydroxylamine

381

H₂OH₂O

water dimer

¹A^'

C_s

382

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

383

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

384

LiF

lithium fluoride

¹Σ

C_∞v

385

LiCl

lithium chloride

¹Σ

C_∞v

386

NaF⁺

sodium fluoride cation

²Σ

C_∞v

387

LiBr

Lithium Bromide

¹Σ

C_∞v

388

LiI

Lithium Iodide

389

NaI

Sodium Iodide

390

LiF⁺

lithium fluoride cation

²Π

C_∞v

391

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

392

CaBr

Calcium monobromide

393

Boron monofluoride

¹Σ

C_∞v

394

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

395

GaF

Gallium monofluoride

¹Σ

C_∞v

396

AlBr

Aluminum monobromide

397

GaCl

Gallium monochloride

¹Σ_G

C_∞v

398

AlI

Aluminum monoiodide

399

GaBr

Gallium monobromide

400

Fluoromethylidyne

²Π

C_∞v

401

SiCl

Clorosilylidyne

²Π

C_∞v

402

CBr

Carbon monobromide

²Π

C_∞v

403

GeF

Germanium monofluoride

²Π

C_∞v

404

GeCl

Germanium monochloride

²Π

C_∞v

405

GeCl⁺

Germanium monochloride cation

406

SiBr

Silicon monobromide

²Π

C_∞v

407

SiBr⁺

Silicon monobromide cation

408

NCl

nitrogen monochloride

³Σ

C_∞v

409

PBr

Phosphorus monobromide

410

Oxygen monofluoride

²Π

C_∞v

411

ClO

Monochlorine monoxide

²Π

C_∞v

412

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

413

Monosulfur monofluoride

²Π

C_∞v

414

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

415

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

416

BrO

Bromine monoxide

²Π

C_∞v

417

BrO⁺

Bromine monoxide cation

418

SBr

Sulfur monobromide radical

419

SBr⁺

Sulfur monobromide cation

420

Iodine monoxide

421

SeBr

Selenium monobromide

422

BrCl

Bromine monochloride

¹Σ

C_∞v

423

F₂

Fluorine diatomic

¹Σ_g

D_∞h

424

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

425

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

426

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

427

ClF⁺

clorine monofluoride cation

²Π

C_∞v

428

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

429

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

430

BrF

Bromine monofluoride

¹Σ

C_∞v

431

Iodine monofluoride

¹Σ

C_∞v

432

Br₂

Bromine diatomic

¹Σ_g

D_∞h

433

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

434

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

435

ICl

Iodine monochloride

¹Σ

C_∞v

436

IBr

Iodine monobromide

¹Σ

C_∞v

437

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

438

HCF

Fluoromethylene

¹A^'

C_s

439

HCF

Fluoromethylene

³A^"

C_s

440

HSiF

fluorosilylene

441

HSiCl

Chlorosilylene

442

HSiBr

monobromosilylene

443

HOF

Hypofluorous acid

¹A^'

C_s

444

HOCl

hypochlorous acid

¹A^'

C_s

445

HOCl⁺

hypochlorous acid cation

446

HOI

Hypoiodous acid

447

F₂H⁺

Fluorine, protonated

¹A^'

C_s

448

ClFH⁺

Chlorine fluoride, F-protonated

449

FClH⁺

Chlorine fluoride, Cl-protonated

450

CH₂Br

bromomethyl radical

451

CH₂F

fluoromethyl radical

²A

C_s

452

CH₂F⁺

fluoromethyl cation

453

CH₂Cl⁺

chloromethyl cation

454

CH₂Cl

chloromethyl radical

²A^'

C_s

455

CH₂Cl

chloromethyl radical

²B₁

C_2v

456

NH₂Cl

chloramine

¹A^'

C_s

457

CH₃F⁺

methyl fluoride cation

458

CD₃F

methylfluoride-d3

¹A₁

C_3v

459

CH₃F

Methyl fluoride

¹A₁

C_3v

460

CH₃Cl

Methyl chloride

¹A₁

C_3v

461

CH₃Cl⁺

Methyl chloride cation

462

SiH₃F

monofluorosilane

¹A₁

C_3v

463

SiH₃Cl

chlorosilane

¹A₁

C₁

464

CH₃Br

methyl bromide

¹A₁

C_3v

465

GeH₃F

monofluorogermane

466

GeH₃Cl

monochlorogermane

467

SiH₃I

Silyl Iodide

468

NH₃Cl⁺

protonated monochloroammonia

469

CH₃ClH⁺

methyl chloride, protonated

470

NH₄Cl

Ammonium chloride

471

LiNe⁺

Lithium Neon cation

472

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

473

Ar₂

Argon diatomic

¹S_g

D_∞h

474

Li₃

Lithium trimer

²B₂

C_2v

475

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

476

C₃

carbon trimer

¹Σ_g

D_∞h

477

C₃

carbon trimer

¹A₁

C_2v

478

SiC₂

Silicon dicarbide

479

C₃H₃

cyclopropenyl radical

²A^'

C_s

480

C₃H₄

cyclopropene

¹A₁

C_2v

481

CH₂CCH₂

allene

¹A₁

D_2d

482

CH₃CCH

propyne

¹A^'

C_3v

483

C₃H₅

Allyl radical

²A₂

C_2v

484

C₃H₅

Allyl radical

²A^"

C_s

485

CH₃CHCH

1-propenyl radical

²A^'

C_s

486

C₃H₆

Cyclopropane

¹A₁^'

D_3h

487

CH₂CHCH₃

Propene

¹A^'

C_s

488

C₃H₇

n-Propyl radical

²A^"

C₁

489

C₃H₇⁺

cyclopropane, protonated

490

CH₃CHCH₃

Isopropyl radical

²A

C₂

491

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

492

C₃H₈

Propane

¹A₁

C_2v

493

Si₃H₈

trisilane

494

LiCN

lithium cyanide

¹Σ

C*V LiCN

495

LiCN

lithium cyanide

¹A^'

C_s

496

LiCN

lithium cyanide

¹Σ

C*V LiNC

497

KCN

Potassium cyanide

¹A^'

C_s

498

ZnCN

Zinc monocyanide

²Σ

C_∞v

499

ZnNC

Zinc isocyanide

²Σ

C_∞v

500

AlCN

Aluminum monocyanide

501

AlNC

Aluminum isocyanide

502

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

503

CNN

Diazocarbene

504

NCN

Cyanoimidogen

³Σ_g

D_∞h

505

NCN

Cyanoimidogen

¹Σ_g

D_∞h

506

N₃

azide radical

²Π_g

D_∞h

507

N₃⁺

azide cation

³Σ_g

D_∞h

508

N₃⁺

azide cation

³Σ

C_∞v

509

HCCN

cyanomethylene

³A^"

C_s

510

HCCN

cyanomethylene

³Σ

C_∞v

511

HCCN

cyanomethylene

512

HN₃

hydrogen azide

¹A^'

C_s

513

HN₃⁺

Hydrazoic acid cation

514

HNCNH

diiminomethane

¹A

C₂

515

NH₂CN

cyanamide

¹A₁

C_2v

516

HNNNH⁺

1,2-Triazadienium

517

NH₂NN⁺

hydrazoic acid, protonated

518

CH₃CN

Acetonitrile

¹A₁

C_3v

519

CH₃CN^-

acetonitrile anion

²E

C_3v

520

CH₃CN^-

acetonitrile anion

²A^'

C_s

521

CHNCH₂

2H-Azirine

522

CHNHCH

1H-Azirine

523

H₂CCNH

Ethenimine

524

H₂CNCH

methyleneaminomethylene

525

HCCNH₂

Ethynamine

526

HCNCH₂⁺

2H-Azirine cation

527

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

528

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

529

NH₂CNH⁺

cyanamide, cn protonated

530

NH₃CN⁺

cyanamide, amine protonated

531

CH₂CHNH

vinylazine

²A^"

CS cis

532

CH₂CHNH

vinylazine

²A^"

CS trans

533

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

534

CH₃CHNH

ethanimine

¹A^'

CS NH down

535

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

536

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

537

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

538

CH₃CH₂NH₂

Ethylamine

539

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

540

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

541

Li₂O

dilithium oxide

¹Σ_g

D_∞h

542

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

543

Na₂O

disodium monoxide

¹A₁

C_2v

544

Na₂S

Sodium sulfide

545

Na₂S

Sodium sulfide

546

LiO₂

Lithium dioxide

547

NaO₂

Sodium superoxide

548

CCO

Dicarbon monoxide

³Σ

C_∞v

549

CCO

Dicarbon monoxide

¹Π

C_∞v

550

NCO

isocyanato radical

²Π

C_∞v

551

N₂O

Nitrous oxide

¹Σ

C_∞v

552

N₂O^-

Nitrous oxide anion

²A^'

C_s

553

CO₂

Carbon dioxide

¹Σ_g

D_∞h

554

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

555

OCS

Carbonyl sulfide

¹Σ

C_∞v

556

CS₂

Carbon disulfide

¹Σ_g

D_∞h

557

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

558

OCSe

Carbonyl selenide

¹Σ

C_∞v

559

SCSe

Carbon sulfide selenide

560

SCTe

Carbon sulfide Telluride

561

NO₂

Nitrogen dioxide

²A₁

C_2v

562

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

563

NSO

sulfinyl amidogen

564

SNO

Nitrogen oxide sulfide

565

O₃

Ozone

¹A₁

C_s

566

SO₂

Sulfur dioxide

¹A₁

C_2v

567

SSO

Disulfur monoxide

¹A^'

C_s

568

S₃

Sulfur trimer

¹A₁

C_2v

569

S₃

Sulfur trimer

570

S₃⁺

Sulfur trimer cation

²B₂

C_2v

571

SeO₂

Selenium dioxide

¹A₁

C_2v

572

TeO₂

Tellurium Dioxide

573

HCCO

ketenyl radical

²Π

C_∞v

574

HCCO

ketenyl radical

²A^"

C_s

575

HCNO

fulminic acid

¹Σ

C_∞v

576

HCNO

fulminic acid

¹A^'

C_s

577

HNCS

Isothiocyanic acid

578

HNCS

Isothiocyanic acid

579

HSCN

thiocyanic acid

¹A^'

C_s

580

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

581

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

582

HCOO

formate neutral radical

²A^'

C_s

583

HOCO

Hydrocarboxyl radical

¹A^'

cis

584

HOCO

Hydrocarboxyl radical

¹A^'

trans

585

O₃H⁺

protonated ozone

¹A^'

C_s

586

O₃H⁺

protonated ozone

587

C₂H₂O

Oxirene

¹A₁

C_2v

588

CH₂CO

Ketene

¹A₁

C_2v

589

CH₂CS

Thioketene

590

Be(OH)₂

Beryllium hydroxide

591

Be(OH)₂

Beryllium hydroxide

592

Be(OH)₂

Beryllium hydroxide

593

NH₂NO

Nitrosamide

¹A

C₁

594

H₂COO

Dioxymethyl radical

²A^'

C_s

595

H₂COO⁺

dioxymethyl cation

²A^'

C_s

596

HCOOH

Formic acid

¹A^'

C_s

597

HCOOH

Formic acid

598

H₂O₃

Hydrogen trioxide

¹A

C₂

599

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

600

BH₃CO

Borane carbonyl

¹A₁

C_3v

601

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

602

CH₂COH⁺

ketene, protonated

603

CH₂NOH

formaldoxime

¹A^'

C_s

604

CH₃NO

nitrosomethane

¹A^'

C_s

605

CHONH₂

formamide

¹A^'

Planar

606

CHONH₂

formamide

¹A

Non-Planar

607

CNOH₃

1,2-oxaziridine

¹A

C₁

608

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

609

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

610

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

611

CHSNH₂

thioformamide

612

NHCHSH

Methanimidothioic acid

613

C₂H₄O

Ethylene oxide

¹A₁

C_2v

614

C₂H₄O⁺

ethylene oxide cation

615

CH₃CHO

Acetaldehyde

¹A^'

C_s

616

CH₃CHO⁺

acetaldehyde cation

617

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

618

C₂H₄S

Thiirane

¹A₁

C_2v

619

CH₂CHSH

Ethenethiol

620

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

621

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

622

NH₂CHOH⁺

Formamide, O-protonated

623

CH₂(OH)₂

methanediol

¹A

C₂

624

CH₃SSH

Hydrogen methyl disulfide

625

HSCH₂SH

Methanedithiol

626

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

627

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

628

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

629

NH₂CH₂OH

aminomethanol

630

CH₃CH₂OH

Ethanol

¹A^'

C_s

631

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

632

CH₃CH₂SH

ethanethiol

¹A^'

C_s

633

CH₃CH₂SH

ethanethiol

¹A

C₁

634

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

635

CH₃SCH₃⁺

dimethyl sulfide cation

636

CNF

iso cyanogen fluoride

¹Σ

C_∞v

637

BrCN

Cyanogen bromide

¹Σ

C_∞v

638

ICN

Cyanogen iodide

¹Σ

C_∞v

639

FBO

Boron monofluoride monoxide

640

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

641

BeBr₂

Beryllium bromide

642

CaBr₂

Calcium dibromide

643

FCO

Carbonyl fluoride

²A^'

C_s

644

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

645

BF₂

Boron difluoride radical

²A₁

C_2v

646

FNO

Nitrosyl fluoride

¹A^'

C_s

647

ClNO

Nitrosyl chloride

¹A^'

C_s

648

OPCl

Phosphorus oxychloride

649

CF₂

Difluoromethylene

¹A₁

D_∞h

650

SiF₂

Silicon difluoride

¹A₁

C_2v

651

GeCl₂

Germanium dichloride

¹A₁

C_2v

652

FOO⁺

Fluorine dioxide cation

653

OClO

Chlorine dioxide

²B₁

D_∞h

654

OClO^-

Chlorine dioxide anion

¹A^'

C_s

655

BrOO

Bromine dioxide

656

OBrO

Bromine dioxide radical

²B₁

C_2v

657

PF₂

Phosphorus difluoride

658

PF₂⁺

Phosphorus difluoride cation

659

SF₂

sulfur difluoride

¹A₁

C_2v

660

SeF₂

Selenium difluoride

661

SeCl₂

Selenium Dichloride

662

SBr₂

Sulfur dibromide

663

SeBr₂

Selenium dibromide

664

F₃^-

trifluoride anion

¹Σ_g

D_∞h

665

Br₃^-

tribromide anion

666

I₃^-

triiodide

667

SFCl

Sulfur chloride fluoride

668

HCCF

Fluoroacetylene

¹Σ

C_∞v

669

HFCO⁺

formyl fluoride cation

²A^'

C_s

670

CHF₂

difluoromethyl radical

²A

C_s

671

CHF₂⁺

difluoromethyl cation

672

CHFCl

Chlorofluoromethyl radical

673

CHFCl⁺

Chlorofluoromethyl cation

674

CHCl₂⁺

dichloromethyl cation

675

CHBr₂

dibromomethyl radical

676

NHF₂

difluoramine

677

NHCl₂

dichloroamine

678

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

679

SiH₂F₂

difluorosilane

680

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

681

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

682

CH₂FI

fluoroiodomethane

683

CH₂Br₂

dibromomethane

¹A₁

C_2v

684

CH₂ClI

chloroiodomethane

685

CH₂I₂

Diiodomethane

686

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

687

CH₃MgBr

Methyl Magnesium Bromide

688

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

689

C₂H₃I

Vinyl iodide

690

CH₂FOH

fluoromethanol

691

CHClCH₃

1-chloroethyl radical

²A

C₁

692

C₂H₅Br

Ethyl bromide

¹A^'

C_s

693

C₂H₅I

Ethyl iodide

694

XeF₂

Xenon difluoride

695

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

696

C₄

Carbon tetramer

³Σ_g

D_∞h

697

C₄

Carbon tetramer

698

C₄H₂

Diacetylene

¹Σ_g

D_∞h

699

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

700

C₄H₄

cyclobutadiene

¹A_g

D_2h

701

C₄H₄

Tetrahedrane

702

C₄H₆

1-Methylcyclopropene

¹A

C₁

703

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

704

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

705

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

706

C₄H₈

methylcyclopropane

¹A^'

C_s

707

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

708

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

709

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

710

Li₃N

trilithium nitride

¹A^'

D_3h

711

Li₃N

trilithium nitride

¹A₁

C_3v

712

C₂N₂

Cyanogen

¹Σ_g

D_∞h

713

As₄

Arsenic tetramer

¹A₁

T_d

714

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

715

H₂CNCN

cyanamide, methylene

716

HNCCNH

Ethenediimine

717

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

718

CH₃N₃

methyl azide

¹A^'

C_s

719

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

720

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

721

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

722

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

723

C₂H₅CN

ethyl cyanide

¹A^'

C_s

724

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

725

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

726

H₂NCHCHNH₂

diaminoethylene

727

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

728

CH₆N₃⁺

guanidinium

¹A₁

D₃

729

CH₇N₃

triaminomethane

730

C₄H₈

cyclobutane

¹A₁

D_2d

731

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

732

N(SiH₃)₃

trisilylamine

733

(CH₃)₃NH⁺

protonated trimethyl amine

734

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

735

K₂O₂

dipotassium dioxide

736

C₃O

Tricarbon monoxide

¹Σ

C_∞v

737

ONNO

NO dimer

¹A_g

trans C2H

738

ONNO

NO dimer

¹A₁

cis C2V

739

CS₃^--

Carbonotrithioate

740

NO₃^-

nitrate anion

¹A₁^'

D_3h

741

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

742

SO₃

Sulfur trioxide

¹A₁^'

D_3h

743

SO₃^--

Sulfate dianion

744

S₄

Sulfur tetramer

745

S₄

Sulfur tetramer

746

S₄

Sulfur tetramer

747

TeO₃

Tellurium trioxide

748

HNO₃

Nitric acid

¹A^'

C_s

749

NH₂NO₂

nitramide

¹A^'

C_s

750

C₃H₂O

Propadienal

751

C₃H₂O

Propadienal

752

C₂H₂O₂

Ethanedial

¹A_g

C_2h

753

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

754

C₂H₃NO

Nitrosoethylene

755

CH₃NCO

methylisocyante

756

HOCH₂CN

cyanomethanol

757

CH₃NO₂

Methane, nitro-

¹A^'

C_s

758

NH₂COOH

Carbamic acid

¹A^'

C_s

759

NH₂COOH

Carbamic acid

¹A

C₁

760

H₃AlO₃

Aluminum hydroxide

761

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

762

CH₂CHCHO

Acrolein

¹A^'

C_s

763

CH₂CHCHO

Acrolein

764

NH₂CONH₂

Urea

¹A

C₂

765

NH₂CONH₂

Urea

¹A^'

C_s

766

NH₂CONH₂

Urea

¹A₁

C_2v

767

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

768

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

769

CH₃COCH₂

Acetonyl radical

²A^"

C_s

770

CH₂C(OH)NH₂

1-amino vinyl alchohol

771

CH₃C(OH)=NH

Ethaninidic acid

772

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

773

HCONHCH₃

N-methylformamide

¹A^'

CS cis

774

HCONHCH₃

N-methylformamide

¹A^'

CS trans

775

CH₃CSNH₂

Ethanethioamide

776

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

777

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

778

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

779

C₃H₅OH

Cyclopropanol

¹A

C₁

780

C₃H₆O

2-Propen-1-ol

¹A

C₁

781

C₃H₆O

Acetone enol

¹A^'

C_s

782

C₃H₆O

Oxetane

¹A₁

C_2v

783

C₃H₆O

Oxetane

¹A^'

C_s

784

CH₃CH₂CHO

Propanal

¹A^'

C_s

785

CH₃COCH₃

Acetone

¹A₁

C_2v

786

CH₃COCH₃^-

acetone anion

²A^'

C_s

787

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

788

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

789

C₃H₇OH

1-Propanol

790

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

791

Li₂F₂

Lithium fluoride dimer

792

FNO₂

Nitryl fluoride

¹A₁

C_2v

793

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

794

CF₂O

Carbonic difluoride

¹A₁

C_2v

795

CF₂O⁺

Carbonic difluoride cation

796

BF₃

Borane, trifluoro-

¹A^'

D_3h

797

BF₃⁺

boron trifluoride cation

²B₂

C_2v

798

BF₃⁺

boron trifluoride cation

799

BClF₂

Chlorodifluoroborane

800

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

801

BCl₃⁺

Boron Trichloride cation

802

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

803

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

804

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

805

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

806

CF₂Cl

difluorochloromethyl radical

807

CFCl₂

dichlorofluoromethyl radical

808

CBr₃

tribromomethyl radical

809

SSCl₂

Thiothionyl chloride

810

NF₃

Nitrogen trifluoride

¹A₁

C_3v

811

NCl₃

nitrogen trichloride

¹A₁

C_3v

812

SbF₃

Antimony Trifluoride

813

SbCl₃

Antimony Trichloride

814

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

815

NI₃

Nitrogen triiodide

816

PI₃

Phosphorus triiodide

817

IF₃

iodone trifluoride

818

HClO₃

Chloric Acid

¹A^'

C_s

819

HClO₃

Chloric Acid

¹A

C₁

820

CHF₃

Methane, trifluoro-

¹A₁

C_3v

821

SiHF₃

trifluorosilane

822

CHCl₃

Chloroform

¹A₁

C_3v

823

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

824

CHFClBr

fluorochlorobromomethane

¹A

C₁

825

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

826

CHF₂I

difluoroiodomethane

827

CHBr₂F

dibromofluoromethane

828

CHFClI

fluorochloroiodomethane

829

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

830

AsF₃H⁺

Arsenic trifluoride, protonated

831

CHBrCHBr

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

832

CHBrCHBr

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

833

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

834

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

835

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

836

CH₂BrCH₂Cl

1-bromo-2-chloroethane

837

CH₂BrCH₂Cl

1-bromo-2-chloroethane

838

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

839

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

840

CH₂CHCH₂F

Allyl Fluoride

841

CH₂CHCH₂F

Allyl Fluoride

842

CH₃CHCHF

trans-1-Fluoro-1-propene

843

CH₂FCH₂OH

2-fluoroethanol

844

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

845

CH₂FCH₂CH₃

1-Fluoropropane

846

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

847

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

848

B₅H₉

pentaborane9

849

C₅H₄

pentatetraene

850

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

851

C₅H₆

Propellane

¹A₁

D_3h

852

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

853

C₅H₈

Bicyclo[1.1.1]pentane

854

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

855

CH₂N₄

1H-Tetrazole

¹A^'

C_s

856

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

857

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

858

C₄H₄N

pyrrolide radical

²A₂

C_2v

859

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

860

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

861

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

862

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

863

C₄H₅N

Pyrrole

¹A₁

C_2v

864

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

865

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

866

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

867

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

868

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

869

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

870

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

871

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

872

B₂O₃

diboron trioxide

873

B₂O₃

diboron trioxide

874

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

875

ONONO

Nitrosyl nitrite

¹A₁

C_2v

876

HOONO₂

peroxy nitric acid

¹A

C₁

877

C₃H₂O₂

Propiolic acid

¹A^'

C_s

878

CHOOCHO

diformyl ether

879

C₃H₃NO

Isoxazole

¹A^'

C_s

880

C₃H₃NO

Oxazole

¹A^'

C_s

881

C₃H₃NS

Thiazole

882

C₄H₄O

Furan

¹A₁

C₂

883

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

884

C₄H₄Se

selenophene

885

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

886

HOCHCCHOH

allenediol

¹A

C₂

887

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

888

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

889

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

890

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

891

CH₂CHSCHCH₂

Divinyl sulfide

892

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

893

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

894

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

895

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

896

C₄H₁₀O

1-Butanol

¹A^'

C_s

897

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

898

C₄H₁₀O

Methyl propyl ether

¹A

C₁

899

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

900

C₄H₉SH

1-Butanethiol

901

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

902

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

903

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

904

GeF₄

Germanium tetrafluoride

¹A₁

T_d

905

CCl₄

Carbon tetrachloride

¹A₁

T_d

906

CBrCl₂F

bromodichlorofluoromethane

907

CBr₂ClF

dibromochlorofluoromethane

908

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

909

CCl₃I

trichloroiodomethane

910

CFClBrI

fluorochlorobromoiodomethane

911

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

912

CF₂I₂

difluorodiiodomethane

913

CBr₄

Carbon tetrabromide

¹A₁

T_d

914

CCl₂I₂

dichlorodiiodomethane

915

GeBr₄

Germanium tetrabromide

916

CI₄

tetraiodomethane

917

SiI₄

silicon tetraiodide

918

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

919

SeF₄

Selenium tetrafluoride

920

SCl₄

Sulfur tetrachloride

921

CF₃OH

trifluoromethanol

¹A^'

C_s

922

CH₂ClCCCl

1,3-dichloropropyne

923

CHCl₂CCH

3,3-dichloropropyne

924

CHCl₂CHO

dichloroacetaldehyde

925

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

926

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

927

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

928

CH₂FCH₂CH₂F

1,3-difluoropropane

929

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

930

XeF₄

Xenon tetrafluoride

931

C₂H₂N₂O

Furazan

932

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

933

C₆H₂

hexatriyne

¹Σ_g

D_∞h

934

C₆H₅^-

phenyl anion

¹A₁

C_2v

935

C₆H₆

Prismane

936

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

937

C₆H₆

Benzene

¹A_1g

D_6h

938

C₆H₆

Benzvalene

¹A₁

C_2v

939

C₆H₆

Dewar Benzene

940

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

941

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

942

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

943

C₆H₈

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

¹A^'

C_2h

944

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

945

C₆H₁₀

3-Hexyne

¹A₁

C_2v

946

C₆H₁₂

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

¹A^'

C_s

947

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

948

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

949

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

950

C₆H₁₂

hex-1-ene

¹A^'

C_s

951

N₃P₃

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

952

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

953

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

954

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

955

C₃H₂O₃

vinylene carbonate

956

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

957

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

958

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

959

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

960

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

961

C₅H₆O

2H-Pyran

962

C₅H₆O

2-methylfuran

¹A^'

C_s

963

C₅H₆O

3-Methylfuran

¹A^'

C_s

964

C₅H₆O

Pentadienal

965

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

966

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

967

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

968

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

969

C₃H₇ONO

Propyl nitrite

¹A

C₁

970

C₅H₈O

Cyclopentanone

¹A

C₂

971

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

972

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

973

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

974

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

975

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

976

C₄F₂

difluorobutadiyne

977

C₂ClF₃

Ethene, chlorotrifluoro-

978

C₂Br₄

tetrabromoethene

979

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

980

SiF₅^-

silicon pentafluoride anion

981

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

982

IF₅

pentafluoroiodine

983

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

984

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

985

CHCl₂CHCl₂

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

986

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

987

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

988

C₄H₈O₂

Butanoic acid

¹A

C₁

989

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

990

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

991

C₇H₁₄

cycloheptane

¹A

C₂

992

CH(CN)₃

tricyanomethane

993

HN=C=C(CN)₂

Dicyanoketenimine

994

C₆H₁₅N

triethylamine

¹A

C₃

995

C₅H₄O₂

furfural

¹A^'

OCCO cis

996

C₅H₄O₂

furfural

¹A^'

OCCO trans

997

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

998

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

999

C₅H₈O₂

Acetylacetone

¹A

C₂

1000

C₇H₁₀

Norbornene

1001

C₆H₁₂O

Oxepane

1002

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1003

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1004

F₂CCCF₂

tetrafluoroallene

1005

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1006

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1007

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1008

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1009

C₈H₆

Calicene

¹A₁

C_2v

1010

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1011

C₈H₆

Pentalene

¹A_g

C_2h

1012

C₈H₈

cubane

¹A_1G

O_h

1013

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1014

C₈H₁₆

cyclooctane

¹A₁

D_4d

1015

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1016

S₄N₄

Tetrasulfur tetranitride

1017

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1018

C₅H₉NO₂

Proline

¹A

C₁

1019

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1020

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1021

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1022

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1023

C₆H₄Cl₂

1,4-dichlorobenzene

1024

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1025

C₉H₈

Indene

¹A^'

C_s

1026

C₉H₈

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

¹A₁

D_2d

1027

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1028

C₉H₂₀

Nonane

¹A₁

C_2v

1029

C(CN)₄

tetracyanomethane

¹A₁

T_d

1030

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1031

CH₃COC₆H₅

acetophenone

¹A

C₁

1032

C₃F₆

hexafluoropropene

1033

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1034

C₈H₁₈O

1-Octanol

1035

C₁₀H₈

Azulene

¹A₁

C_2v

1036

C₁₀H₈

naphthalene

¹A_g

D_2h

1037

C₁₀H₁₀

bullvalene

1038

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1039

C₁₀H₂₂

Decane

¹A_G

C_2h

1040

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1041

C₄F₆

perfluorobutadiene

¹A

C₂

1042

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1043

C₁₂H₈

biphenylene

¹A_g

D_2h

1044

C₁₂H₁₀

Heptalene

¹A

C₂

1045

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1046

S₂F₁₀

disulphur decafluoride

1047

C₁₃H₁₀

Fluorene

1048

C₁₄H₁₄

Bibenzyl

¹A

C₂

1049

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1050

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1051

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1052

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1053

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1054

C₆₀

Buckminsterfullerene

¹A_G

I_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	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na	Sodium atom	na
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH	sodium hydride	nah
20	NaH^-	sodium hydride anion	nah-
21	KH	Potassium hydride	kh
22	KH⁺	Potassium hydrogen cation	kh+
23	CuH	Copper monohydride	cuh
24	Be^-	Beryllium atom anion	be-
25	Mg	Magnesium atom	mg
26	Mg^-	Magnesium atom anion	mg-
27	Mg⁺	Magnesium atom cation	mg+
28	Ca	Calcium atom	ca
29	Ca^-	Calcium atom anion	ca-
30	Ca⁺	Calcium atom cation	ca+
31	Zn	Zinc atom	zn
32	Zn^-	Zinc atom anion	zn-
33	Zn⁺	Zinc atom cation	zn+
34	BeH^-	berylium monohydride anion	beh-
35	BeH⁺	beryllium monohydride cation	beh+
36	MgH^-	magnesium monohydride anion	mgh-
37	MgH⁺	magnesium monohydride cation	mgh+
38	CaH⁺	Calcium monohydride cation	cah+
39	TiH	Titanium monohydride	tih
40	ZnH	Zinc monohydride	znh
41	MgH₂	magnesium dihydride	mgh2
42	CaH₂	Calcium Hydride	cah2
43	ZnH₂	Zinc hydride	znh2
44	B^-	Boron atom anion	b-
45	Al	Aluminum atom	al
46	Sc	Scandium atom	sc
47	Sc⁺	Scandium cation	sc+
48	BH^-	boron monohydride anion	bh-
49	BH⁺	boron monohydride cation	bh+
50	AlH	aluminum monohydride	alh
51	AlH^-	aluminum monohydride anion	alh-
52	AlH⁺	aluminum monohydride cation	alh+
53	ScH	Scandium monohydride	sch
54	ScH⁺	Scandium monohydride cation	sch+
55	BH₂	boron dihydride	bh2
56	AlH₂	aluminum dihydride	alh2
57	AlH₂^-	aluminum dihydride anion	alh2-
58	AlH₂⁺	aluminum dihydride cation	alh2+
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃	aluminum trihydride	alh3
61	AlH₃⁺	aluminum trihydride cation	alh3+
62	ScH₃	Scandium trihydride	sch3
63	GaH₃	Gallium trihydride	gah3
64	AlH₄^-	Aluminum tetrahydride anion	alh4-
65	C^-	Carbon atom anion	c-
66	Si	Silicon atom	si
67	Si⁺	Silicon atom cation	si+
68	Ti	Titanium atom	ti
69	Ti^-	Titanium atom anion	ti-
70	Ti⁺	Titanium atom cation	ti+
71	CH^-	methylidyne anion	ch-
72	CH⁺	Methylidyne cation	ch+
73	SiH^-	silicon monohydride anion	sih-
74	SiH⁺	silicon monohydride cation	sih+
75	GeH⁺	Germaniun monohyrdide cation	geh+
76	SiH₂	silicon dihydride	sih2
77	SiH₂^-	silicon dihydride anion	sih2-
78	SiH₂⁺	silicon dihydride cation	sih2+
79	GeH₂^-	germylene anion	geh2-
80	SiH₃^-	Silyl anion	sih3-
81	CH₄⁺	Methane cation	ch4+
82	SiH₄⁺	Silane cation	sih4+
83	N^-	Nitrogen atom anion	n-
84	P^-	Phosphorus atom anion	p-
85	P⁺	Phosphorus atom cation	p+
86	V⁺	Vanadium atom cation	v+
87	NH	Imidogen	nh
88	NH^-	Imidogen anion	nh-
89	NH⁺	imidogen cation	nh+
90	PH^-	phosphorus monohydride anion	ph-
91	PH⁺	phosphorus monohydride cation	ph+
92	AsH⁺	Arsenic monohydride cation	ash+
93	ND₂	Amidogen-d2	nd2
94	NH₂^-	amino anion	nh2-
95	PH₂	Phosphino radical	ph2
96	PH₂^-	Phosphino anion	ph2-
97	PH₂⁺	Phosphino cation	ph2+
98	AsH₂	Arsenic dihydride	ash2
99	AsH₂⁺	Arsenic dihydride cation	ash2+
100	ND₃	Ammonia-d3	nd3
101	PH₄⁺	phosphonium cation	ph4+
102	O^-	Oxygen atom anion	o-
103	S^-	Sulfur atom anion	s-
104	S⁺	Sulfur atom cation	s+
105	Cr	Chromium atom	cr
106	DO	Hydroxyl-d	od
107	DS	Mercapto-d	ds
108	HS	Mercapto radical	hs
109	HS^-	mercapto anion	sh-
110	HS⁺	sulfur monohydride cation	sh+
111	CrH	Chromium hydride	crh
112	CrH⁺	Chromium hydride cation	crh+
113	D₂O	Deuterium oxide	d2o
114	D₂S	Hydrogen sulfide-d2	d2s
115	H₂S⁺	Hydrogen sulfide cation	h2s+
116	Cl^-	Chlorine atom anion	cl-
117	Cl⁺	Chlorine atom cation	cl+
118	Mn	Manganese atom	mn
119	I	Iodine atom	iodine
120	DF	Hydrofluoric acid-d	df
121	DCl	Hydrochloric acid-d	dcl
122	HI	Hydrogen iodide	hi
123	HI⁺	Hydrogen iodide cation	hi+
124	H₂F⁺	dihydrogen fluoride cation	h2f+
125	H₂Cl⁺	dihydrogen monochloride cation	h2cl+
126	H₂I⁺	Iodonium	h2i+
127	Ne^-	Neon atom anion	ne-
128	Ar	Argon atom	ar
129	Ar^-	Argon atom anion	ar-
130	Ar⁺	Argon atom cation	ar+
131	Fe	Iron atom	fe
132	Kr	Krypton atom	kr
133	Kr⁺	Krypton cation	kr+
134	NeH⁺	neon hydrogen cation	neh+
135	KrH⁺	Protonated Krypton	krh+
136	H₂Ar	H2 Ar dimer	h2ar
137	Co	Cobalt atom	cobalt
138	Ni	Nickel atom	ni
139	Li₂^-	lithium diatomic anion	li2-
140	NaLi^-	lithium sodium anion	lina-
141	NaLi⁺	lithium sodium cation	lina+
142	LiK	Lithium Potassium	lik
143	Na₂⁺	sodium diatomic cation	na2+
144	NaK	Sodium Potassium	nak
145	NaK⁺	Sodium Potassium diatomic cation	nak+
146	K₂	Potassium diatomic	k2
147	Cu₂	Copper diatomic	cu2
148	LiMg	Lithium magnesium	limg
149	NaBe	Sodium Beryllium	nabe
150	NaMg	Sodium Magnesium	namg
151	Be₂^-	Beryllium diatomic anion	be2-
152	Be₂⁺	Beryllium diatomic cation	be2+
153	BeMg	Beryllium Magnesium	bemg
154	Mg₂	Magnesium diatomic	mg2
155	Mg₂^-	magnesium diatomic anion	mg2-
156	Mg₂⁺	magnesium diatomic cation	mg2+
157	Ca₂	Calcium diatomic	ca2
158	NaAl	Sodium aluminum	naal
159	B₂^-	Boron diatomic anion	b2-
160	BAl	Boron Aluminum	bal
161	Al₂	Aluminum diatomic	al2
162	Al₂^-	aluminum diatomic anion	al2-
163	Al₂⁺	aluminum diatomic cation	al2+
164	BGa	Boron Gallium	bga
165	Ga₂	Gallium diatomic	ga2
166	Al₂H₆	dialane	al2h6
167	Ga₂H₆	digallane	ga2h6
168	BC^-	boron monocarbide anion	bc-
169	BC⁺	boron monocarbide cation	bc+
170	AlC	Aluminum carbide	alc
171	BSi	Boron silicide	bsi
172	C₂^-	carbon diatomic anion	c2-
173	SiC	silicon monocarbide	sic
174	SiC^-	silicon monocarbide anion	sic-
175	SiC⁺	silicon monocarbide cation	sic+
176	Si₂	Silicon diatomic	si2
177	Si₂^-	silcon diatomic anion	si2-
178	Si₂⁺	silcon diatomic cation	si2+
179	Ge₂	Germanium diatomic	ge2
180	C₂H⁺	Ethynyl cation	c2h+
181	ZnCH₂	Zinc methylene	znch2
182	CCH₂	vinylidene	vinylidene
183	CuCH₃	monomethyl copper	cuch3
184	ZnCH₃	Zinc monomethyl	znch3
185	CH₃CH	methylmethylene	ch3ch
186	CH₂SiH₂	silaethylene	ch2sih2
187	C₂H₅⁺	Ethyl cation	c2h5+
188	CH₃SiH₃	methyl silane	ch3sih3
189	GeH₃CH₃	methyl germane	geh3ch3
190	LiN⁺	Lithium Nitride cation	lin+
191	BeN^-	Beryllium mononitride anion	ben-
192	BN^-	boron nitride anion	bn-
193	AlN^-	aluminum mononitride anion	aln-
194	AlN⁺	aluminum mononitride cation	aln+
195	BP	Boron monophosphide	bp
196	GaP	Gallium monophosphide	gap
197	BN⁺	boron nitride cation	bn+
198	AlN	Aluminum nitride	aln
199	CN⁺	Cyano cation	cn+
200	CP	Carbon monophosphide	cp
201	CP^-	carbon monophosphide anion	cp-
202	CP⁺	carbon monophosphide cation	cp+
203	SiN	Silicon nitride	sin
204	SiN^-	silicon mononitride anion	sin-
205	SiN⁺	silicon mononitride cation	sin+
206	SiP^-	Silicon monophosphide anion	sip-
207	SiP⁺	Silicon monophosphide cation	sip+
208	TiN	Titanium mononitride	tin
209	PN^-	phosphorus nitride anion	pn-
210	PN⁺	phosphorus nitride cation	pn+
211	P₂	Phosphorus diatomic	p2
212	P₂^-	phosphorus diatomic anion	p2-
213	P₂⁺	phosphorus diatomic cation	p2+
214	AsN	Arsenic mononitride	asn
215	AsP	Arsenic monophosphide	asp
216	SbN	Antimony nitride	sbn
217	As₂	Arsenic diatomic	as2
218	HNB	hydrogen nitrogen boron	hnb
219	HNC	hydrogen isocyanide	hnc
220	HCN^-	Hydrogen cyanide anion	hcn-
221	HCP	Phosphaethyne	hcp
222	NNH	Dinitrogen monohydride	nnh
223	HPO	Hydrogen phosphorus oxide	hpo
224	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
225	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
226	H₂CN⁺	hydrocyanonium cation	h2cn+
227	HCNH⁺	N-protonated HCN	hcnh+
228	CH₂PH	Phosphaethene	ch3p
229	P₂H₄	Diphosphine	p2h4
230	CH₃PH₂	Methyl phosphine	ch3ph2
231	CH₃NH₃⁺	protonated methylamine	ch3nh3+
232	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
233	LiO^-	lithium oxide anion	lio-
234	LiO⁺	lithium oxide cation	lio+
235	LiS	Lithium monosulfide	lis
236	LiS⁺	Lithium sulfide cation	lis+
237	NaO	sodium monoxide	nao
238	NaO^-	sodium oxide anion	nao-
239	NaO⁺	sodium oxide cation	nao+
240	KO	Potassium monoxide	ko
241	KO⁺	Potassium monoxide cation	ko+
242	NaS	Sodium sulfide	nas
243	CuO	Copper Monoxide	cuo
244	BeO^-	Beryllium monoxide anion	beo-
245	BeS	beryllium sulfide	bes
246	MgO	magnesium oxide	mgo
247	MgO^-	magnesium oxide anion	mgo-
248	MgO⁺	magnesium oxide cation	mgo+
249	MgS	magnesium sulfide	mgs
250	MgS^-	magnesium sulfide anion	mgs-
251	MgS⁺	magnesium sulfide cation	mgs+
252	CaS	Calcium sulfide	cas
253	ZnO	zinc monoxide	zno
254	ZnS	Zinc sulfide	zns
255	BeS^-	Beryllium monosulfide anion	bes-
256	BeS⁺	Beryllium monosulfide cation	bes+
257	BO^-	boron monoxide anion	bo-
258	AlO	Aluminum monoxide	alo
259	AlO^-	Aluminum monoxide anion	alo-
260	AlO⁺	aluminum monoxide cation	alo+
261	BS	boron sulfide	bs
262	BS^-	boron monosulfide anion	bs-
263	BS⁺	boron monosulfide cation	bs+
264	AlS	Aluminum sulfide	als
265	AlS^-	aluminum monosulfide anion	als-
266	AlS⁺	aluminum monosulfide cation	als+
267	ScO	Scandium monoxide	sco
268	BO⁺	boron monoxide cation	bo+
269	CS	carbon monosulfide	cs
270	CS^-	carbon monosulfide anion	cs-
271	CS⁺	carbon monosulfide cation	cs+
272	SiO^-	silicon monoxide anion	sio-
273	SiO⁺	silicon monoxide cation	sio+
274	SiS^-	silicon monosulfide anion	sis-
275	SiS⁺	silicon monosulfide cation	sis+
276	TiO	Titanium monoxide	tio
277	CSe^-	Carbon monoselenide anion	cse-
278	CSe⁺	Carbon monoselenide cation	cse+
279	GeO⁺	Germanium monoxide cation	geo+
280	GeS	Germanium monosulfide	ges
281	NS	Mononitrogen monosulfide	ns
282	NS^-	nitrogen sulfide anion	ns-
283	NS⁺	nitrogen sulfide cation	ns+
284	PO	Phosphorus monoxide	po
285	PO^-	phosphorus monoxide anion	po-
286	PO⁺	phosphorus monoxide cation	po+
287	PS^-	phosphorus monosulfide anion	ps-
288	PS⁺	phosphorus monosulfide cation	ps+
289	VO	Vanadium monoxide	vo
290	AsO	Arsenic monoxide	aso
291	NSe	Nitrogen monoselenide	nse
292	AsS	Arsenic monosulfide	ass
293	PSe	Phosphorus monoselenide	pse
294	AsSe	Arsenic monoselenide	asse
295	SO^-	sulfur monoxide anion	so-
296	S₂^-	sulfur diatomic anion	s2-
297	S₂⁺	sulfur diatomic cation	s2+
298	SeO^-	selenium monoxide anion	seo-
299	SeO⁺	selenium monoxide cation	seo+
300	SeS	Selenium monosulfide	ses
301	SeS^-	selenium monosulfide anion	ses-
302	SeS⁺	selenium monosulfide cation	ses+
303	Se₂^-	selenium diatomic anion	se2-
304	Se₂⁺	selenium diatomic cation	se2+
305	NaOH	sodium hydroxide	naoh
306	KOH	Potassium hydroxide	koh
307	MgOH	magnesium hydroxide	mgoh
308	CaOH	Calcium monohydroxide	caoh
309	HCS	Thioformyl radical	hcs
310	HCS^-	Thioformyl anion	hcs-
311	HCS⁺	Thioformyl cation	hcs+
312	HNO^-	Nitrosyl hydride anion	hno-
313	HNS	Sulfur imide	hns
314	HNS^-	Sulfur imide anion	hns-
315	HO₂^-	Hydroperoxy anion	ho2-
316	HS₂	Thiosulfeno radical	hs2
317	H₂CS⁺	thioformaldehyde cation	h2cs+
318	H₂S₂	Disulfane	h2s2
319	H₂S₂⁺	hydrogen disulfide cation	h2s2+
320	CH₃O	Methoxy radical	ch3o
321	CH₃S	thiomethoxy	ch3s
322	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
323	H₂POH	Phosphinous acid	h2poh
324	H₃PO	Phosphine oxide	h3po
325	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
326	CH₃SH⁺	Methanethiol cation	ch3sh+
327	CH₃SeH	Methane selenol	ch3seh
328	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
329	H₂ONH₃	Water Ammonia Dimer	h2onh3
330	LiCl^-	lithium chloride anion	licl-
331	LiCl⁺	lithium chloride cation	licl+
332	NaF	sodium fluoride	naf
333	NaF^-	sodium fluoride anion	naf-
334	KF	Potassium Fluoride	kf
335	NaCl	Sodium Chloride	nacl
336	NaCl^-	sodium chloride anion	nacl-
337	NaCl⁺	sodium chloride cation	nacl+
338	KCl	Potassium Chloride	kcl
339	CuF	Copper monofluoride	cuf
340	LiBr^-	lithium bromide anion	libr-
341	LiBr⁺	lithium bromide cation	libr+
342	CuCl	Copper monochloride	cucl
343	NaBr	Sodium Bromide	nabr
344	NaBr^-	sodium bromide anion	nabr-
345	NaBr⁺	sodium bromide cation	nabr+
346	KBr	Potassium Bromide	kbr
347	KI	Potassium Iodide	ki
348	LiF^-	lithium fluoride anion	lif-
349	BeF	Beryllium monofluoride	bef
350	BeF⁺	Beryllium monofluoride cation	bef+
351	BeCl	beryllium monochloride	becl
352	MgF	Magnesium monofluoride	mgf
353	MgF^-	magnesium fluoride anion	mgf-
354	MgF⁺	magnesium fluoride cation	mgf+
355	CaF	Calcium monofluoride	caf
356	MgCl	magnesium monochloride	mgcl
357	MgCl^-	magnesium monochloride anion	mgcl-
358	MgCl⁺	magnesium monochloride cation	mgcl+
359	CaCl	calcium monochloride	cacl
360	TiCl	Titanium Monochloride	ticl
361	ZnF	Zinc monofluoride	znf
362	ZnF^-	Zinc monofluoride anion	znf-
363	ZnF⁺	Zinc monofluoride cation	znf+
364	ZnCl	Zinc monochloride	zncl
365	BeCl^-	beryllium monochloride anion	becl-
366	BeCl⁺	beryllium monochloride cation	becl+
367	BF^-	Boron monofluoride anion	bf-
368	BF⁺	Boron monofluoride cation	bf+
369	AlF^-	Aluminum monofluoride anion	alf-
370	AlF⁺	Aluminum monofluoride cation	alf+
371	BCl	boron monochloride	bcl
372	BCl^-	boron monochloride anion	bcl-
373	BCl⁺	boron monochloride cation	bcl+
374	AlCl	Aluminum monochloride	alcl
375	AlCl^-	aluminum monochloride anion	alcl-
376	AlCl⁺	aluminum monochloride cation	alcl+
377	ScF	Scandium monofluoride	scf
378	BBr	Boron monobromide	bbr
379	GaF⁺	Gallium monofluoride cation	gaf+
380	GaCl⁺	Gallium monochloride cation	gacl+
381	CF^-	carbon monofluoride anion	cf-
382	CF⁺	carbon monofluoride cation	cf+
383	CCl	carbon monochloride	ccl
384	CCl^-	carbon monochloride anion	ccl-
385	CCl⁺	carbon monochloride cation	ccl+
386	SiF	silicon monofluoride	sif
387	SiF^-	silicon monofluoride anion	sif-
388	SiF⁺	silicon monofluoride cation	sif+
389	SiCl^-	silicon monochloride anion	sicl-
390	SiCl⁺	silicon monochloride cation	sicl+
391	GeF⁺	Germanium monofluoride cation	gef+
392	NF	nitrogen fluoride	nf
393	NF^-	nitrogen monofluorine anion	nf-
394	NF⁺	nitrogen monofluoirde cation	nf+
395	NCl^-	nitrogen monochloride anion	ncl-
396	NCl⁺	nitrogen monochloride cation	ncl+
397	PF	phosphorus monofluoride	pf
398	PF^-	phosphorus monofluoride anion	pf-
399	PF⁺	phosphorus monofluoride cation	pf+
400	PCl	phosphorus chloride	pcl
401	PCl^-	phosphorus monochloride anion	pcl-
402	PCl⁺	phosphorus monochloride cation	pcl+
403	AsF	Arsenic monofluoride	asf
404	NBr	nitrogen monobromide	nbr
405	AsCl	Arsenic monochloride	ascl
406	SbF	Antimony monofluoride	sbf
407	SbCl	Antimony monochloride	sbcl
408	FO^-	flourine oxide anion	fo-
409	FO⁺	fluorine monoxide cation	fo+
410	ClO^-	chlorine monoxide anion	clo-
411	SF^-	sulfur monofluoride anion	sf-
412	SCl^-	sulfur monochloride anion	scl-
413	BrO^-	Bromine monoxide anion	bro-
414	SeF	Selenium monofluoride	sef
415	SeCl	Selenium monochloride	secl
416	ClF^-	clorine monofluoride anion	clf-
417	Cl₂^-	chlorine diatomic anion	cl2-
418	BrF^-	bromine fluoride anion	brf-
419	BrF⁺	bromine fluoride cation	brf+
420	BrCl^-	bromine chloride anion	brcl-
421	BrCl⁺	bromine chloride cation	brcl+
422	I₂	Iodine diatomic	i2
423	HCCl	Chloromethylene	hccl
424	CHBr	bromomethylene	chbr
425	DOCl	Hypochlorous acid-d	docl
426	HOBr	Hypobromous acid	hobr
427	FHF	Hydrogen difluoride	fhf
428	FHF^-	Hydrogen difluoride anion	fhf-
429	Cl₂H⁺	Chlorine, protonated	cl2h+
430	NH₂F	monofluoroamine	nh2f
431	H₂F₂	Hydrogen fluoride dimer	h2f2
432	CD₃Cl	methyl chloride d3	cd3cl
433	SiH₃Br	bromosilane	sih3br
434	CH₃I	methyl iodide	ch3i
435	Ne₂	Neon diatomic	ne2
436	Ar₂⁺	Argon diatomic cation	ar2+
437	C₃⁺	carbon trimer cation	c3+
438	C₃H₃	Propargyl radical	propargyl
439	C₃H₃^-	Propargyl anion	c3h3-
440	C₃H₃⁺	cyclopropenyl cation	cpr+
441	C₃H₃⁺	Propargyl cation	c3h3+
442	C₃H₅⁺	Allyl cation	allyl+
443	Zn(CH₃)₂	dimethyl zinc	dmz
444	SiH₂(CH₃)₂	dimethylsilane	dms
445	NaCN	Sodium Cyanide	nacn
446	CuCN	Copper cyanide	cucn
447	N₃^-	azide anion	n3-
448	HCNN	diazomethyl radical	hcnn
449	CH₂N₂	diazirine	ch2n2
450	CH₂NN	diazomethane	ch2nn
451	CH₃CN⁺	Acetonitrile cation	ch3cn+
452	CH₃NC	methyl isocyanide	ch3nc
453	NHCHNH₂	aminomethanimine	cn2h4
454	C₂H₅N	Aziridine	c2h5n
455	CH₂CHNH₂	aminoethene	aminoethene
456	CH₂NCH₃	N-methylmethanimine	nmm
457	NH₂BHNH₂	diaminoborane	nh2bhnh2
458	CH₃NHCH₃	Dimethylamine	ch3nhch3
459	CH₃PHCH₃	dimethylphosphine	ch3phch3
460	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
461	Li₂S	dilithium sulfide	li2s
462	CNO^-	fulminate	cno-
463	NCO^-	cyanate	nco-
464	SCN	thiocyanato radical	scn
465	SCN^-	thiocyanide anion	scn-
466	BO₂	Boron dioxide	bo2
467	BO₂^-	Boron dioxide anion	bo2-
468	BO₂⁺	Boron dioxide cation	bo2+
469	N₂O⁺	Nitrous oxide cation	n2o+
470	NNS	Nitrogen sulfide	nns
471	PPO	Phosphorus oxide phosphide	ppo
472	CO₂^-	Carbon dioxide anion	co2-
473	OCS⁺	Carbonyl sulfide cation	cos+
474	SiO₂	silicon dioxide	sio2
475	CS₂^-	Carbon disulfide anion	cs2-
476	CS₂⁺	Carbon disulfide cation	cs2+
477	TiO₂	Titanium dioxide	tio2
478	SiS₂	Silicon disulfide	sis2
479	GeS₂	Germanium disulfide	ges2
480	CSe₂	Carbon diselenide	cse2
481	NO₂^-	Nitrogen dioxide anion	no2-
482	PO₂	Phosphorus dioxide	po2
483	PO₂^-	Phosphorus dioxide anion	po2-
484	PO₂⁺	Phosphorus dioxide cation	po2+
485	AsO₂	Aresenic dioxide	aso2
486	O₃^-	Ozone anion	o3-
487	O₃⁺	Ozone cation	o3+
488	SO₂^-	Sulfur dioxide anion	so2-
489	SO₂⁺	Sulfur dioxide cation	so2+
490	S₃^-	Sulfur trimer anion	s3-
491	SeO₂⁺	Selenium dioxide cation	seo2+
492	CS₂H⁺	Carbon disulfide, protonated	cs2h+
493	HNCO	Isocyanic acid	hnco
494	HOCN	cyanic acid	hocn
495	HCO₂^-	formate anion	hco2-
496	HNNO	nitrosoazane	hnno
497	HOCO⁺	Hydrocarboxyl cation	hoco+
498	HNO₂	Nitrous acid	hno2
499	HNO₂⁺	nitrous acid cation	hno2+
500	SO₂H⁺	protonated sulfur dioxide	so2h+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

MgH₂

magnesium dihydride

mgh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

Aluminum atom

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

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃

aluminum trihydride

alh3

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

V⁺

Vanadium atom cation

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

100

ND₃

Ammonia-d3

nd3

101

PH₄⁺

phosphonium cation

ph4+

102

O^-

Oxygen atom anion

103

S^-

Sulfur atom anion

104

S⁺

Sulfur atom cation

105

Chromium atom

106

Hydroxyl-d

107

Mercapto-d

108

Mercapto radical

109

HS^-

mercapto anion

sh-

110

HS⁺

sulfur monohydride cation

sh+

111

CrH

Chromium hydride

crh

112

CrH⁺

Chromium hydride cation

crh+

113

D₂O

Deuterium oxide

d2o

114

D₂S

Hydrogen sulfide-d2

d2s

115

H₂S⁺

Hydrogen sulfide cation

h2s+

116

Cl^-

Chlorine atom anion

cl-

117

Cl⁺

Chlorine atom cation

cl+

118

Manganese atom

119

Iodine atom

iodine

120

Hydrofluoric acid-d

121

DCl

Hydrochloric acid-d

dcl

122

Hydrogen iodide

123

HI⁺

Hydrogen iodide cation

hi+

124

H₂F⁺

dihydrogen fluoride cation

h2f+

125

H₂Cl⁺

dihydrogen monochloride cation

h2cl+

126

H₂I⁺

Iodonium

h2i+

127

Ne^-

Neon atom anion

ne-

128

Argon atom

129

Ar^-

Argon atom anion

ar-

130

Ar⁺

Argon atom cation

ar+

131

Iron atom

132

Krypton atom

133

Kr⁺

Krypton cation

kr+

134

NeH⁺

neon hydrogen cation

neh+

135

KrH⁺

Protonated Krypton

krh+

136

H₂Ar

H2 Ar dimer

h2ar

137

Cobalt atom

cobalt

138

Nickel atom

139

Li₂^-

lithium diatomic anion

li2-

140

NaLi^-

lithium sodium anion

lina-

141

NaLi⁺

lithium sodium cation

lina+

142

LiK

Lithium Potassium

lik

143

Na₂⁺

sodium diatomic cation

na2+

144

NaK

Sodium Potassium

nak

145

NaK⁺

Sodium Potassium diatomic cation

nak+

146

K₂

Potassium diatomic

147

Cu₂

Copper diatomic

cu2

148

LiMg

Lithium magnesium

limg

149

NaBe

Sodium Beryllium

nabe

150

NaMg

Sodium Magnesium

namg

151

Be₂^-

Beryllium diatomic anion

be2-

152

Be₂⁺

Beryllium diatomic cation

be2+

153

BeMg

Beryllium Magnesium

bemg

154

Mg₂

Magnesium diatomic

mg2

155

Mg₂^-

magnesium diatomic anion

mg2-

156

Mg₂⁺

magnesium diatomic cation

mg2+

157

Ca₂

Calcium diatomic

ca2

158

NaAl

Sodium aluminum

naal

159

B₂^-

Boron diatomic anion

b2-

160

BAl

Boron Aluminum

bal

161

Al₂

Aluminum diatomic

al2

162

Al₂^-

aluminum diatomic anion

al2-

163

Al₂⁺

aluminum diatomic cation

al2+

164

BGa

Boron Gallium

bga

165

Ga₂

Gallium diatomic

ga2

166

Al₂H₆

dialane

al2h6

167

Ga₂H₆

digallane

ga2h6

168

BC^-

boron monocarbide anion

bc-

169

BC⁺

boron monocarbide cation

bc+

170

AlC

Aluminum carbide

alc

171

BSi

Boron silicide

bsi

172

C₂^-

carbon diatomic anion

c2-

173

SiC

silicon monocarbide

sic

174

SiC^-

silicon monocarbide anion

sic-

175

SiC⁺

silicon monocarbide cation

sic+

176

Si₂

Silicon diatomic

si2

177

Si₂^-

silcon diatomic anion

si2-

178

Si₂⁺

silcon diatomic cation

si2+

179

Ge₂

Germanium diatomic

ge2

180

C₂H⁺

Ethynyl cation

c2h+

181

ZnCH₂

Zinc methylene

znch2

182

CCH₂

vinylidene

183

CuCH₃

monomethyl copper

cuch3

184

ZnCH₃

Zinc monomethyl

znch3

185

CH₃CH

methylmethylene

ch3ch

186

CH₂SiH₂

silaethylene

ch2sih2

187

C₂H₅⁺

Ethyl cation

c2h5+

188

CH₃SiH₃

methyl silane

ch3sih3

189

GeH₃CH₃

methyl germane

geh3ch3

190

LiN⁺

Lithium Nitride cation

lin+

191

BeN^-

Beryllium mononitride anion

ben-

192

BN^-

boron nitride anion

bn-

193

AlN^-

aluminum mononitride anion

aln-

194

AlN⁺

aluminum mononitride cation

aln+

195

Boron monophosphide

196

GaP

Gallium monophosphide

gap

197

BN⁺

boron nitride cation

bn+

198

AlN

Aluminum nitride

aln

199

CN⁺

Cyano cation

cn+

200

Carbon monophosphide

201

CP^-

carbon monophosphide anion

cp-

202

CP⁺

carbon monophosphide cation

cp+

203

SiN

Silicon nitride

sin

204

SiN^-

silicon mononitride anion

sin-

205

SiN⁺

silicon mononitride cation

sin+

206

SiP^-

Silicon monophosphide anion

sip-

207

SiP⁺

Silicon monophosphide cation

sip+

208

TiN

Titanium mononitride

tin

209

PN^-

phosphorus nitride anion

pn-

210

PN⁺

phosphorus nitride cation

pn+

211

P₂

Phosphorus diatomic

212

P₂^-

phosphorus diatomic anion

p2-

213

P₂⁺

phosphorus diatomic cation

p2+

214

AsN

Arsenic mononitride

asn

215

AsP

Arsenic monophosphide

asp

216

SbN

Antimony nitride

sbn

217

As₂

Arsenic diatomic

as2

218

HNB

hydrogen nitrogen boron

hnb

219

HNC

hydrogen isocyanide

hnc

220

HCN^-

Hydrogen cyanide anion

hcn-

221

HCP

Phosphaethyne

hcp

222

NNH

Dinitrogen monohydride

nnh

223

HPO

Hydrogen phosphorus oxide

hpo

224

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

225

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

226

H₂CN⁺

hydrocyanonium cation

h2cn+

227

HCNH⁺

N-protonated HCN

hcnh+

228

CH₂PH

Phosphaethene

ch3p

229

P₂H₄

Diphosphine

p2h4

230

CH₃PH₂

Methyl phosphine

ch3ph2

231

CH₃NH₃⁺

protonated methylamine

ch3nh3+

232

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

233

LiO^-

lithium oxide anion

lio-

234

LiO⁺

lithium oxide cation

lio+

235

LiS

Lithium monosulfide

lis

236

LiS⁺

Lithium sulfide cation

lis+

237

NaO

sodium monoxide

nao

238

NaO^-

sodium oxide anion

nao-

239

NaO⁺

sodium oxide cation

nao+

240

Potassium monoxide

241

KO⁺

Potassium monoxide cation

ko+

242

NaS

Sodium sulfide

nas

243

CuO

Copper Monoxide

cuo

244

BeO^-

Beryllium monoxide anion

beo-

245

BeS

beryllium sulfide

bes

246

MgO

magnesium oxide

mgo

247

MgO^-

magnesium oxide anion

mgo-

248

MgO⁺

magnesium oxide cation

mgo+

249

MgS

magnesium sulfide

mgs

250

MgS^-

magnesium sulfide anion

mgs-

251

MgS⁺

magnesium sulfide cation

mgs+

252

CaS

Calcium sulfide

cas

253

ZnO

zinc monoxide

zno

254

ZnS

Zinc sulfide

zns

255

BeS^-

Beryllium monosulfide anion

bes-

256

BeS⁺

Beryllium monosulfide cation

bes+

257

BO^-

boron monoxide anion

bo-

258

AlO

Aluminum monoxide

alo

259

AlO^-

Aluminum monoxide anion

alo-

260

AlO⁺

aluminum monoxide cation

alo+

261

boron sulfide

262

BS^-

boron monosulfide anion

bs-

263

BS⁺

boron monosulfide cation

bs+

264

AlS

Aluminum sulfide

als

265

AlS^-

aluminum monosulfide anion

als-

266

AlS⁺

aluminum monosulfide cation

als+

267

ScO

Scandium monoxide

sco

268

BO⁺

boron monoxide cation

bo+

269

carbon monosulfide

270

CS^-

carbon monosulfide anion

cs-

271

CS⁺

carbon monosulfide cation

cs+

272

SiO^-

silicon monoxide anion

sio-

273

SiO⁺

silicon monoxide cation

sio+

274

SiS^-

silicon monosulfide anion

sis-

275

SiS⁺

silicon monosulfide cation

sis+

276

TiO

Titanium monoxide

tio

277

CSe^-

Carbon monoselenide anion

cse-

278

CSe⁺

Carbon monoselenide cation

cse+

279

GeO⁺

Germanium monoxide cation

geo+

280

GeS

Germanium monosulfide

ges

281

Mononitrogen monosulfide

282

NS^-

nitrogen sulfide anion

ns-

283

NS⁺

nitrogen sulfide cation

ns+

284

Phosphorus monoxide

285

PO^-

phosphorus monoxide anion

po-

286

PO⁺

phosphorus monoxide cation

po+

287

PS^-

phosphorus monosulfide anion

ps-

288

PS⁺

phosphorus monosulfide cation

ps+

289

Vanadium monoxide

290

AsO

Arsenic monoxide

aso

291

NSe

Nitrogen monoselenide

nse

292

AsS

Arsenic monosulfide

ass

293

PSe

Phosphorus monoselenide

pse

294

AsSe

Arsenic monoselenide

asse

295

SO^-

sulfur monoxide anion

so-

296

S₂^-

sulfur diatomic anion

s2-

297

S₂⁺

sulfur diatomic cation

s2+

298

SeO^-

selenium monoxide anion

seo-

299

SeO⁺

selenium monoxide cation

seo+

300

SeS

Selenium monosulfide

ses

301

SeS^-

selenium monosulfide anion

ses-

302

SeS⁺

selenium monosulfide cation

ses+

303

Se₂^-

selenium diatomic anion

se2-

304

Se₂⁺

selenium diatomic cation

se2+

305

NaOH

sodium hydroxide

naoh

306

KOH

Potassium hydroxide

koh

307

MgOH

magnesium hydroxide

mgoh

308

CaOH

Calcium monohydroxide

caoh

309

HCS

Thioformyl radical

hcs

310

HCS^-

Thioformyl anion

hcs-

311

HCS⁺

Thioformyl cation

hcs+

312

HNO^-

Nitrosyl hydride anion

hno-

313

HNS

Sulfur imide

hns

314

HNS^-

Sulfur imide anion

hns-

315

HO₂^-

Hydroperoxy anion

ho2-

316

HS₂

Thiosulfeno radical

hs2

317

H₂CS⁺

thioformaldehyde cation

h2cs+

318

H₂S₂

Disulfane

h2s2

319

H₂S₂⁺

hydrogen disulfide cation

h2s2+

320

CH₃O

Methoxy radical

ch3o

321

CH₃S

thiomethoxy

ch3s

322

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

323

H₂POH

Phosphinous acid

h2poh

324

H₃PO

Phosphine oxide

h3po

325

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

326

CH₃SH⁺

Methanethiol cation

ch3sh+

327

CH₃SeH

Methane selenol

ch3seh

328

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

329

H₂ONH₃

Water Ammonia Dimer

h2onh3

330

LiCl^-

lithium chloride anion

licl-

331

LiCl⁺

lithium chloride cation

licl+

332

NaF

sodium fluoride

naf

333

NaF^-

sodium fluoride anion

naf-

334

Potassium Fluoride

335

NaCl

Sodium Chloride

nacl

336

NaCl^-

sodium chloride anion

nacl-

337

NaCl⁺

sodium chloride cation

nacl+

338

KCl

Potassium Chloride

kcl

339

CuF

Copper monofluoride

cuf

340

LiBr^-

lithium bromide anion

libr-

341

LiBr⁺

lithium bromide cation

libr+

342

CuCl

Copper monochloride

cucl

343

NaBr

Sodium Bromide

nabr

344

NaBr^-

sodium bromide anion

nabr-

345

NaBr⁺

sodium bromide cation

nabr+

346

KBr

Potassium Bromide

kbr

347

Potassium Iodide

348

LiF^-

lithium fluoride anion

lif-

349

BeF

Beryllium monofluoride

bef

350

BeF⁺

Beryllium monofluoride cation

bef+

351

BeCl

beryllium monochloride

becl

352

MgF

Magnesium monofluoride

mgf

353

MgF^-

magnesium fluoride anion

mgf-

354

MgF⁺

magnesium fluoride cation

mgf+

355

CaF

Calcium monofluoride

caf

356

MgCl

magnesium monochloride

mgcl

357

MgCl^-

magnesium monochloride anion

mgcl-

358

MgCl⁺

magnesium monochloride cation

mgcl+

359

CaCl

calcium monochloride

cacl

360

TiCl

Titanium Monochloride

ticl

361

ZnF

Zinc monofluoride

znf

362

ZnF^-

Zinc monofluoride anion

znf-

363

ZnF⁺

Zinc monofluoride cation

znf+

364

ZnCl

Zinc monochloride

zncl

365

BeCl^-

beryllium monochloride anion

becl-

366

BeCl⁺

beryllium monochloride cation

becl+

367

BF^-

Boron monofluoride anion

bf-

368

BF⁺

Boron monofluoride cation

bf+

369

AlF^-

Aluminum monofluoride anion

alf-

370

AlF⁺

Aluminum monofluoride cation

alf+

371

BCl

boron monochloride

bcl

372

BCl^-

boron monochloride anion

bcl-

373

BCl⁺

boron monochloride cation

bcl+

374

AlCl

Aluminum monochloride

alcl

375

AlCl^-

aluminum monochloride anion

alcl-

376

AlCl⁺

aluminum monochloride cation

alcl+

377

ScF

Scandium monofluoride

scf

378

BBr

Boron monobromide

bbr

379

GaF⁺

Gallium monofluoride cation

gaf+

380

GaCl⁺

Gallium monochloride cation

gacl+

381

CF^-

carbon monofluoride anion

cf-

382

CF⁺

carbon monofluoride cation

cf+

383

CCl

carbon monochloride

ccl

384

CCl^-

carbon monochloride anion

ccl-

385

CCl⁺

carbon monochloride cation

ccl+

386

SiF

silicon monofluoride

sif

387

SiF^-

silicon monofluoride anion

sif-

388

SiF⁺

silicon monofluoride cation

sif+

389

SiCl^-

silicon monochloride anion

sicl-

390

SiCl⁺

silicon monochloride cation

sicl+

391

GeF⁺

Germanium monofluoride cation

gef+

392

nitrogen fluoride

393

NF^-

nitrogen monofluorine anion

nf-

394

NF⁺

nitrogen monofluoirde cation

nf+

395

NCl^-

nitrogen monochloride anion

ncl-

396

NCl⁺

nitrogen monochloride cation

ncl+

397

phosphorus monofluoride

398

PF^-

phosphorus monofluoride anion

pf-

399

PF⁺

phosphorus monofluoride cation

pf+

400

PCl

phosphorus chloride

pcl

401

PCl^-

phosphorus monochloride anion

pcl-

402

PCl⁺

phosphorus monochloride cation

pcl+

403

AsF

Arsenic monofluoride

asf

404

NBr

nitrogen monobromide

nbr

405

AsCl

Arsenic monochloride

ascl

406

SbF

Antimony monofluoride

sbf

407

SbCl

Antimony monochloride

sbcl

408

FO^-

flourine oxide anion

fo-

409

FO⁺

fluorine monoxide cation

fo+

410

ClO^-

chlorine monoxide anion

clo-

411

SF^-

sulfur monofluoride anion

sf-

412

SCl^-

sulfur monochloride anion

scl-

413

BrO^-

Bromine monoxide anion

bro-

414

SeF

Selenium monofluoride

sef

415

SeCl

Selenium monochloride

secl

416

ClF^-

clorine monofluoride anion

clf-

417

Cl₂^-

chlorine diatomic anion

cl2-

418

BrF^-

bromine fluoride anion

brf-

419

BrF⁺

bromine fluoride cation

brf+

420

BrCl^-

bromine chloride anion

brcl-

421

BrCl⁺

bromine chloride cation

brcl+

422

I₂

Iodine diatomic

423

HCCl

Chloromethylene

hccl

424

CHBr

bromomethylene

chbr

425

DOCl

Hypochlorous acid-d

docl

426

HOBr

Hypobromous acid

hobr

427

FHF

Hydrogen difluoride

fhf

428

FHF^-

Hydrogen difluoride anion

fhf-

429

Cl₂H⁺

Chlorine, protonated

cl2h+

430

NH₂F

monofluoroamine

nh2f

431

H₂F₂

Hydrogen fluoride dimer

h2f2

432

CD₃Cl

methyl chloride d3

cd3cl

433

SiH₃Br

bromosilane

sih3br

434

CH₃I

methyl iodide

ch3i

435

Ne₂

Neon diatomic

ne2

436

Ar₂⁺

Argon diatomic cation

ar2+

437

C₃⁺

carbon trimer cation

c3+

438

C₃H₃

Propargyl radical

propargyl

439

C₃H₃^-

Propargyl anion

c3h3-

440

C₃H₃⁺

cyclopropenyl cation

cpr+

441

C₃H₃⁺

Propargyl cation

c3h3+

442

C₃H₅⁺

Allyl cation

allyl+

443

Zn(CH₃)₂

dimethyl zinc

dmz

444

SiH₂(CH₃)₂

dimethylsilane

dms

445

NaCN

Sodium Cyanide

nacn

446

CuCN

Copper cyanide

cucn

447

N₃^-

azide anion

n3-

448

HCNN

diazomethyl radical

hcnn

449

CH₂N₂

diazirine

ch2n2

450

CH₂NN

diazomethane

ch2nn

451

CH₃CN⁺

Acetonitrile cation

ch3cn+

452

CH₃NC

methyl isocyanide

ch3nc

453

NHCHNH₂

aminomethanimine

cn2h4

454

C₂H₅N

Aziridine

c2h5n

455

CH₂CHNH₂

aminoethene

456

CH₂NCH₃

N-methylmethanimine

nmm

457

NH₂BHNH₂

diaminoborane

nh2bhnh2

458

CH₃NHCH₃

Dimethylamine

ch3nhch3

459

CH₃PHCH₃

dimethylphosphine

ch3phch3

460

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

461

Li₂S

dilithium sulfide

li2s

462

CNO^-

fulminate

cno-

463

NCO^-

cyanate

nco-

464

SCN

thiocyanato radical

scn

465

SCN^-

thiocyanide anion

scn-

466

BO₂

Boron dioxide

bo2

467

BO₂^-

Boron dioxide anion

bo2-

468

BO₂⁺

Boron dioxide cation

bo2+

469

N₂O⁺

Nitrous oxide cation

n2o+

470

NNS

Nitrogen sulfide

nns

471

PPO

Phosphorus oxide phosphide

ppo

472

CO₂^-

Carbon dioxide anion

co2-

473

OCS⁺

Carbonyl sulfide cation

cos+

474

SiO₂

silicon dioxide

sio2

475

CS₂^-

Carbon disulfide anion

cs2-

476

CS₂⁺

Carbon disulfide cation

cs2+

477

TiO₂

Titanium dioxide

tio2

478

SiS₂

Silicon disulfide

sis2

479

GeS₂

Germanium disulfide

ges2

480

CSe₂

Carbon diselenide

cse2

481

NO₂^-

Nitrogen dioxide anion

no2-

482

PO₂

Phosphorus dioxide

po2

483

PO₂^-

Phosphorus dioxide anion

po2-

484

PO₂⁺

Phosphorus dioxide cation

po2+

485

AsO₂

Aresenic dioxide

aso2

486

O₃^-

Ozone anion

o3-

487

O₃⁺

Ozone cation

o3+

488

SO₂^-

Sulfur dioxide anion

so2-

489

SO₂⁺

Sulfur dioxide cation

so2+

490

S₃^-

Sulfur trimer anion

s3-

491

SeO₂⁺

Selenium dioxide cation

seo2+

492

CS₂H⁺

Carbon disulfide, protonated

cs2h+

493

HNCO

Isocyanic acid

hnco

494

HOCN

cyanic acid

hocn

495

HCO₂^-

formate anion

hco2-

496

HNNO

nitrosoazane

hnno

497

HOCO⁺

Hydrocarboxyl cation

hoco+

498

HNO₂

Nitrous acid

hno2

499

HNO₂⁺

nitrous acid cation

hno2+

500

SO₂H⁺

protonated sulfur dioxide

so2h+

501

CH₂CO⁺

Ketene cation

ch2co+

502

HCCOH

ethynol

hccoh

503

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

504

CH₂O₂

Dioxirane

diox

505

HSSSH

trisulfane

hsssh

506

NaOCH₃

Sodium methoxide

naoch3

507

CH₂CHO

Vinyloxy radical

ch2cho

508

CH₃CO

Acetyl radical

ch3co

509

CH₃CO^-

Acetyl anion

ch3co-

510

CH₃CO⁺

acetyl cation

ch3co+

511

CH₂OOH

CH2OOH radical

ch2ooh

512

CH₃OO

methylperoxy radical

ch3oo

513

CH₃OO^-

methylperoxy anion

ch3oo-

514

CH₃OO⁺

methylperoxy cation

ch3oo+

515

CH₂CHOH

ethenol

ch2choh

516

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

517

CH₃OOH

Methyl peroxide

ch3ooh

518

H₂OH₂CO

water formaldehyde dimer

h2oh2co

519

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

520

CH₃CH₂O

Ethoxy radical

ethoxy

521

CH₃OCH₂

methoxymethyl radical

ch3och2

522

CH₃SeCH₃

dimethylselenide

dmse

523

CH₃OHH₂O

methanol water dimer

ch3ohh2o

524

H₂OCH₃OH

water methanol dimer

h2och3oh

525

CuF₂

Copper difluoride

cuf2

526

ZnF₂

Zinc difluoride

znf2

527

FCN

Cyanogen fluoride

fcn

528

ClCN

chlorocyanogen

clcn

529

MgF₂

Magnesium fluoride

mgf2

530

BeCl₂

Beryllium chloride

becl2

531

MgCl₂

Magnesium dichloride

mgcl2

532

CaCl₂

Calcium Chloride

cacl2

533

ZnCl₂

Zinc dichloride

zncl2

534

CaF₂

Calcium difluoride

caf2

535

ClCO

carbonyl monochloride

clco

536

FNS

Thionitrosyl fluoride

fns

537

FSN

Thiazyl fluoride

fsn

538

BrNO

Nitrosyl bromide

brno

539

INO

Nitrosyl iodide

ino

540

CF₂^-

Difluoromethylene anion

cf2-

541

CF₂⁺

Difluoromethylene cation

cf2+

542

CFCl

chlorofluoromethylene

cfcl

543

SiF₂⁺

Silicon difluoride cation

sif2+

544

CCl₂

dichloromethylene

ccl2

545

CCl₂^-

dichloromethylene anion

ccl2-

546

CCl₂⁺

dichloromethylene cation

ccl2+

547

SiCl₂

Dichlorosilylene

sicl2

548

GeF₂

Germanium difluoride

gef2

549

CBr₂

dibromomethylene

cbr2

550

FOO

Dioxygen monofluoride radical

foo

551

ClOO

chloroperoxy radical

cloo

552

ClOO⁺

chloroperoxy cation

cloo+

553

OClO⁺

Chlorine dioxide cation

oclo+

554

ClSO

Sulfur chloride oxide

clso

555

ClS₂

Sulfur chloride

cls2

556

NF₂

Difluoroamino radical

nf2

557

NF₂⁺

Difluoroamino cation

nf2+

558

FClO

chlorosyl fluoride

fclo

559

F₂O

Difluorine monoxide

f2o

560

ClOF

Chlorine hypofluorite

clof

561

SF₂^-

sulfur difluoride anion

sf2-

562

SF₂⁺

sulfur difluoride cation

sf2+

563

Cl₂O

Dichlorine monoxide

cl2o

564

SCl₂

Sulfur dichloride

scl2

565

BrOCl

Bromine hypochlorite

brocl

566

BrOBr

Bromine oxide

brobr

567

Cl₃^-

trichloride anion

cl3-

568

HCCF⁺

fluoroacetylene cation

hccf+

569

HCCCl

Chloroacetylene

hcccl

570

HCCBr

bromoacetylene

hccbr

571

HFCO

formyl fluoride

hfco

572

COHCl

Formyl chloride

cohcl

573

COHBr

Formyl bromide

cohbr

574

BHF₂

Difluoroborane

bhf2

575

BHCl₂

Borane, dichloro-

bhcl2

576

CHCl₂

dichloromethyl radical

chcl2

577

HOClO

Chlorous acid

hoclo

578

CH₂FCl

fluorochloromethane

ch2fcl

579

CH₂BrF

Methane, bromofluoro-

ch2fbr

580

CH₂BrI

bromoiodomethane

ch2bri

581

CH₂CHF⁺

fluoroethene cation

ch2chf+

582

C₂H₃Cl

Ethene, chloro-

ch2chcl

583

C₂H₃Br

vinyl bromide

c2h3br

584

CH₃OCl

methyl hypochlorite

ch3ocl

585

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

586

C₂H₅F

fluoroethane

c2h5f

587

CH₃CH₂Cl

Ethyl chloride

c2h5cl

588

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

589

KrF₂

Krypton difluoride

krf2

590

C₄⁺

Carbon tetramer cation

c4+

591

C₂H₃CCH

1-Buten-3-yne

c2h3cch

592

H₂CCCCH₂

Butatriene

h2cccch2

593

C₄H₆

Cyclobutene

c822355

594

C₄H₆

Methylenecyclopropane

c6142730

595

CH₂CCHCH₃

1,2-Butadiene

butad12

596

CH₃CCCH₃

2-Butyne

c503173

597

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

598

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

599

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

600

B(CH₃)₃

trimethylborane

bme3

601

Al(CH₃)₃

trimethyl aluminum

tma

602

C(CH₃)₃

Tert-butyl radical

tbutyl

603

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

604

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

605

CH₃CH(CH₃)CH₃

Isobutane

isobutane

606

SiH(CH₃)₃

trimethylsilane

trimsi

607

C₂N₂⁺

Cyanogen cation

c2n2+

608

P₄

Phosphorus tetramer

609

HCCCN

Cyanoacetylene

hcccn

610

C₃H₃N

acrylonitrile

ch2chcn

611

CH₅N₃

Guanidine

guanidine

612

C₃H₇N

Cyclopropylamine

cpram

613

C₃H₇N

Azetidine

azet

614

C₂H₈N₂

Ethylenediamine

ethdiam

615

CH₃NHNHCH₃

dimethyl hydrazine

dmh

616

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

617

N(CH₃)₃

Trimethylamine

trimeam

618

P(CH₃)₃

trimethylphosphine

tmp

619

As(CH₃)₃

trimethyl arsine

tmas

620

Li₂O₂

dilithium dioxide

li2o2

621

B₂O₂

Diboron dioxide

b2o2

622

S₂N₂

Disulfur dinitride

s2n2

623

CO₃^--

carbonate

co3--

624

NO₃

Nitrogen trioxide

no3

625

SO₃^-

Sulfur trioxide anion

so3-

626

SO₃⁺

Sulfur trioxide cation

so3+

627

SeO₃

selenium trioxide

seo3

628

HCO₃^-

bicarbonate anion

hco3-

629

HSO₃

Hydroxysulfonyl radical

hso3

630

C₂H₂CO

cyclopropenone

c2h2co

631

HCCCHO

2-propynal

hcccho

632

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

633

H₂CO₃

Carbonic acid

h2co3

634

H₂CS₃

thiocarbonic acid

h2cs3

635

H₂SO₃

Sulfurous acid

h2so3

636

CH₃COO^-

acetate anion

ch3coo-

637

CH₃ONO

Methyl nitrite

ch3ono

638

H₃BO₃

Boric acid

h3bo3

639

C₃H₄O

2-Propyn-1-ol

c107197

640

C₃H₄O

allenol

c9000071

641

C₃H₄O

Cyclopropanone

cpone

642

C₃H₄O

Methylketene

c6004440

643

NH₂CONH₂⁺

Urea cation

urea+

644

NH₂CSNH₂

Thiourea

thiourea

645

C₂H₄O₂

1,3-dioxetane

c2h4o2

646

CH₃COOH

Acetic acid

ch3cooh

647

CH₃OCHO

methyl formate

ch3ocho

648

CHOCH₂OH

hydroxy acetaldehyde

haa

649

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

650

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

651

HCOOHH₂O

Formic acid water dimer

hcoohh2o

652

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

653

CH₃CONH₂

Acetamide

acetamide

654

C₂H₅OO

ethylperoxy radical

c2h5oo

655

C₃H₆O

Propylene oxide

prox

656

C₃H₆S

Thietane

thietane

657

C₃H₆S

Thiirane, methyl-

methiirane

658

CH₃CSCH₃

Thioacetone

ch3csch3

659

C₂H₆O₂

1,2-Ethanediol

ethdiol

660

CH₃OOCH₃

dimethylperoxide

dmp

661

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

662

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

663

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

664

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

665

C₃H₇SH

1-Propanethiol

prsh

666

CH₃CHSHCH₃

2-Propanethiol

isoprsh

667

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

668

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

669

Na₂F₂

Sodium Fluoride Dimer

na2f2

670

Na₂Cl₂

Disodium dichloride

na2cl2

671

C₂F₂

difluoroacetylene

c2f2

672

C₂Cl₂

dichloroacetylene

c2cl2

673

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

674

ClNO₂

Nitryl chloride

clno2

675

ClONO

chlorine nitrite

clono

676

BrONO

Bromine nitrite

brono

677

N₂F₂

(Z)-Difluorodiazene

n2f2_z

678

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

679

COFCl

Carbonic chloride fluoride

cofcl

680

CCl₂O

Phosgene

cl2co

681

Cl₂CS

Thiophosgene

cl2cs

682

COBr₂

Carbonic dibromide

cobr2

683

BF₃^-

Borane, trifluoro- anion

bf3-

684

AlF₃

Aluminum trifluoride

alf3

685

AlF₂Cl

Aluminum chloride difluoride

alclf2

686

ScF₃

Scandium trifluoride

ScF3

687

AlFCl₂

Aluminum dichloride fluoride

alcl2f

688

AlCl₃

Aluminum trichloride

alcl3

689

BBr₃

Boron tribromide

bbr3

690

AlBr₃

Aluminum Bromide

albr3

691

ClO₃

Chlorine trioxide

clo3

692

ClO₃^-

chlorate anion

clo3-

693

BrO₃^-

Bromate anion

bro3-

694

CF₃

Trifluoromethyl radical

cf3

695

SiF₃

Silicon trifluoride radical

sif3

696

SiF₃⁺

Silicon trifluoride cation

sif3+

697

CCl₃

Trichloromethyl radical

ccl3

698

CCl₃^-

Trichloromethyl anion

ccl3-

699

CCl₃⁺

Trichloromethyl cation

ccl3+

700

SiCl₃

trichlorosilyl radical

sicl3

701

SiCl₃⁺

trichlorosilyl cation

sicl3+

702

FOOF

Perfluoroperoxide

foof

703

ClO₂F

Chloryl fluoride

clo2f

704

F₂SO

Thionyl Fluoride

f2so

705

ClOOCl

Dichlorine dioxide

cloocl

706

FSSF

Difluorodisulfane

fssf

707

S₂F₂

Thio-thionyl fluoride

s2f2

708

SOCl₂

thionyl chloride

socl2

709

SeOCl₂

selenium oxychloride

seocl2

710

NF₃^-

Nitrogen trifluoride anion

nf3-

711

NF₃⁺

Nitrogen trifluoride cation

nf3+

712

PF₃

Phosphorus trifluoride

pf3

713

AsF₃

Arsenic trifluoride

asf3

714

PCl₃

Phosphorus trichloride

pcl3

715

AsCl₃

Arsenous trichloride

ascl3

716

PBr₃

Phosphorus tribromide

pbr3

717

AsBr₃

Arsenic tribromide

asbr3

718

ClSSCl

Disulfur dichloride

s2cl2

719

SF₃

Sulfur trifluoride

sf3

720

ClF₃

Chlorine trifluoride

clf3

721

BrF₃

Bromine trifluoride

brf3

722

CHF₂Cl

difluorochloromethane

chf2cl

723

CHFCl₂

fluorodichloromethane

chfcl2

724

CDCl₃

trichloromethane-d

cdcl3

725

SiHCl₃

Trichlorosilane

sihcl3

726

CHCl₂I

dichloroiodomethane

chcl2i

727

CHClBr₂

Methane, dibromochloro-

chclbr2

728

CHBr₃

bromoform

chbr3

729

CHI₃

Iodoform

chi3

730

C₂H₂F₂

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

c2h2f2e

731

C₂H₂F₂

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

c2h2f2z

732

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

733

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

734

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

735

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

736

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

737

CHClCHCl

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

chclchcle

738

CHClCHCl

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

chclchclz

739

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

740

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

741

CH₃COF

Acetyl fluoride

ch3cof

742

CH₂ClCHO

chloroacetaldehyde

ch2clcho

743

CH₃COCl

Acetyl Chloride

ch3cocl

744

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

745

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

746

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

747

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

748

CH₂CFCH₃

2-fluoropropene

2fpro

749

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

750

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

751

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

752

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

753

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

754

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

755

CH₃CH₂CH₂Br

n-propyl bromide

prbr

756

CH₃CHBrCH₃

i-propyl bromide

iprbr

757

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

758

C₅H₅^-

cylopentadienyl anion

c5h5-

759

C₅H₆

1,3-Cyclopentadiene

c542927

760

C₅H₆

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

c78808

761

C₅H₆

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

c2004695

762

C₅H₆

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

c1574409

763

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

764

C₅H₆

Cyclopropylacetylene

c6746947

765

C₅H₇

1,3-pentadienyl radical

pdyl

766

C₅H₇

cyclopentenyl radical

cpyl

767

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

768

C₅H₈

1,2-Pentadiene

c591957

769

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

770

C₅H₈

1,3-Pentadiene, (E)-

c2004708

771

C₅H₈

1,4-Pentadiene

c591935

772

C₅H₈

1-pentyne

a1pentyne

773

C₅H₈

2,3-Pentadiene

c591968

774

C₅H₈

Cyclobutane, methylene-

c1120565

775

C₅H₈

Cyclopentene

c142290

776

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

777

C₅H₁₀

1-Butene, 2-methyl-

c563462

778

C₅H₁₀

2-Butene, 2-methyl-

c513359

779

C₅H₁₀

2-Pentene, (E)-

c646048

780

C₅H₁₀

2-Pentene, (Z)-

c627203

781

C₅H₁₀

Cyclopentane

c287923

782

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

783

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

784

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

785

C₅H₁₂

Butane, 2-methyl-

buta2

786

C₅H₁₂

Pentane

pentane

787

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

788

Si(CH₃)₄

tetramethylsilane

tms

789

N₂O₃

Dinitrogen trioxide

n2o3

790

C₃H₂N₂

Malononitrile

c3h2n2

791

C₂H₃N₃

1H-1,2,4-Triazole

c288880

792

C₃H₄N₂

1H-Pyrazole

1hpyraz

793

C₄H₅N

(E)-2-Butenenitrile

c627269

794

C₄H₅N

(Z)-2-Butenenitrile

c1190767

795

C₄H₅N

2H-pyrrole

pyrrole2

796

C₄H₅N

3H-pyrrole

pyrrole3

797

C₄H₅N

Cyclopropanecarbonitrile

c5500210

798

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

799

C₃H₆N₂

3-Aminopropionitrile

c151188

800

C₅H₈

Bicyclo[2.1.0]pentane

c185944

801

C₅H₈

Spiropentane

c157404

802

C₄H₉N

Cyclobutylamine

cbam

803

C₄H₉N

Pyrrolidine

pyrrolidine

804

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

805

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

806

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

807

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

808

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

809

C₃O₂⁺

Carbon suboxide cation

c3o2+

810

MgCO₃

Magnesium Carbonate

mgco3

811

CaCO₃

Calcium Carbonate

caco3

812

PO₄^---

phosphate

po4---

813

SO₄^--

sulfate

so4--

814

HSO₄^-

bisulfate anion

hso4-

815

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

816

CHOCOOH

oxo acetic acid

oaa

817

H₂SO₄

Sulfuric acid

h2so4

818

H₂SeO₄

Selenic acid

h2seo4

819

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

820

CH₃NO₃

Methyl nitrate

ch3no3

821

H₃PO₄

Phosphoric Acid

h3po4

822

C₄H₄O⁺

Furan cation

furan+

823

C₄H₄S

Thiophene

furans

824

C₃H₄O₂

β–Propiolactone

beta

825

C₃H₄O₂

2-Propenoic acid

propenoic2

826

C₃H₄O₂

propanedial

827

C₃H₄O₂

propenalol

828

C₂H₄O₃

trioxolane124

triox

829

HOCH₂COOH

Hydroxyacetic acid

hac

830

CH₂CHCONH₂

Acrylamide

c79061

831

CH₅N₃S

Hydrazinecarbothioamide

c79196

832

H₂NCH₂COOH

Glycine

glycine

833

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

834

C₄H₆O

cis-2-butenal

butenal2c

835

C₄H₆O

Cyclobutanone

cbutone

836

C₄H₆O

Furan, 2,3-dihydro-

furan23h

837

C₄H₆O

Furan, 2,5-dihydro-

furan25h

838

CHOCHCHCH₃

2-Butenal

butenal2

839

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

840

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

841

C₂H₆N₂O

Urea, methyl-

c598505

842

C₃H₆O₂

1,3-Dioxolane

dioxolane

843

CH₃COOCH₃

methyl acetate

aame

844

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

845

C₃H₇NO

dimethylformamide

dmf

846

C₃H₇NO

Propanamide

propanam

847

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

848

C₄H₈O

Cyclobutanol

c2919235

849

C₄H₈O

Furan, tetrahydro-

thf

850

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

851

CH₃COCH₂CH₃

2-Butanone

buta2one

852

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

853

CHOCH₂CH₂CH₃

Butanal

butanal

854

C₃H₈O₂

1,3-Propanediol

c504632

855

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

856

C₃H₈O₂

Methane, dimethoxy-

c109875

857

C₃H₈O₂

Propylene glycol

c57556

858

C₃H₈S₂

1,3-Propanedithiol

c109808

859

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

860

C₄H₁₀O

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

butanol2

861

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

862

C₄H₁₀O

Propane, 2-methoxy-

c598538

863

C₄H₁₀O⁺

1-Butanol cation

butanol1+

864

C₂H₅SC₂H₅

Diethyl sulfide

etset

865

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

866

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

867

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

868

FNO₃

Fluorine nitrate

fno3

869

ClONO₂

Chlorine nitrate

clono2

870

BrONO₂

Bromine nitrate

brono2

871

TiCl₄

Titanium tetrachloride

ticl4

872

ClO₄^-

perchlorate anion

clo4-

873

BF₄^-

tetrafluoroboron anion

bf4-

874

ClFO₃

Perchloryl fluoride

clfo3

875

SO₂F₂

Sulfuryl fluoride

so2f2

876

SO₂Cl₂

Sulfuryl chloride

so2cl2

877

F₃NO

Nitrogen trifluoride oxide

f3no

878

F₃PO

Phosphoryl fluoride

pf3o

879

Cl₃PO

Phosphoryl chloride

pcl3o

880

CF₄

Carbon tetrafluoride

cf4

881

SiF₄

Silicon tetrafluoride

sif4

882

TiF₄

Titanium tetrafluoride

tif4

883

CFCl₃

Trichloromonofluoromethane

cfcl3

884

CCl₄⁺

Carbon tetrachloride cation

ccl4+

885

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

886

SiCl₄

Silane, tetrachloro-

sicl4

887

CF₃I

trifluoroiodomethane

cf3i

888

CBrCl₃

Methane, bromotrichloro-

cbrcl3

889

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

890

GeCl₄

Germanium Tetrachloride

gecl4

891

CFBr₃

fluorotribromomethane

cfbr3

892

SiBr₄

Silicon tetrabromide

sibr4

893

CBr₃I

tribromoiododmethane

cbr3i

894

ClOF₃

Chlorine trifluoride oxide

clof3

895

C₂HF₃

Trifluoroethylene

c2hf3

896

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

897

CHClCCl₂

Trichloroethylene

chclccl2

898

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

899

HClO₄

perchloric acid

hclo4

900

HSO₃F

Fluorosulfonic acid

hso3f

901

CHClCCHCl

1,3-dichloroallene

chclcchcl

902

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

903

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

904

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

905

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

906

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

907

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

908

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

909

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

910

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

911

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

912

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

913

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

914

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

915

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

916

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

917

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

918

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

919

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

920

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

921

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

922

CH₃CClCHCH₃

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

bute2cl2e

923

CH₃CClCHCH₃

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

bute2cl2z

924

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

925

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

926

C₄H₉F

1-fluorobutane

butaf1

927

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

928

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

929

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

930

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

931

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

932

C₆H₄

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

c6h4e

933

C₆H₄

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

c6h4z

934

C₆H₄

Benzyne

benzyne

935

C₆H₅

phenyl

936

C₆H₆

2,4-Hexadiyne

hexadiyne

937

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

938

C₆H₆⁺

Benzene cation

c6h6+

939

C₆H₈

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

c821078

940

C₆H₈

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

hexatri135

941

C₆H₈

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

hetr234c

942

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

943

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

944

C₆H₈

3-Methylenecyclopentene

c930267

945

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

946

C₆H₈

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

c30830207

947

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

948

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

949

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

950

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

951

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

952

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

953

C₆H₁₀

1-Hexyne

hexyne1

954

C₆H₁₀

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

hexdi24ee

955

C₆H₁₀

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

hexdi24ez

956

C₆H₁₀

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

hexdi24zz

957

C₆H₁₀

2-Hexyne

c764352

958

C₆H₁₀

cyclohexene

959

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

960

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

961

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

962

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

963

C₆H₁₂

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

dmcb12t

964

C₆H₁₂

(E)-2-Hexene

e2hexene

965

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

966

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

967

C₆H₁₂

(Z)-hex-2-ene

z2hexene

968

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

969

C₆H₁₂

3-methylenepentane

c760214

970

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

971

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

972

C₆H₁₂

Cyclohexane

cyclohexane

973

C₆H₁₂

Cyclopentane, methyl-

c96377

974

C₆H₁₂

Ethylcyclobutane

c4806615

975

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

976

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

977

C₆H₁₄

Hexane

hexane

978

C₆H₁₄

Pentane, 2-methyl-

penta2

979

C₆H₁₄

Pentane, 3-methyl-

penta3

980

C₄N₂

2-Butynedinitrile

c4n2

981

C₂H₂N₄

sym-tetrazine

ttz

982

C₃H₃N₃

1,3,5-Triazine

triazine135

983

CH₃N₅

5-Aminotetrazole

c4418615

984

C₄H₄N₂

1,3-Diazine

diazine13

985

C₄H₄N₂

Pyrazine

pyrazine

986

C₄H₄N₂

Pyridazine

pyridazine

987

C₄H₄N₂

Succinonitrile

c110612

988

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

989

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

990

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

991

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

992

C₅H₅N

E-2,4-pentadienenitrile

bdcn

993

C₅H₅N

Pyridine

pyridine

994

B₃N₃H₆

borazine

995

C₆H₆

Fulvene

fulvene

996

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

997

C₅H₇N

(E)-2-Pentenenitrile

c26294984

998

C₅H₇N

(E)-3-Pentenenitrile

c16529661

999

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1000

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1001

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1002

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1003

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1004

C₅H₉N

Pentanenitrile

c110598

1005

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1006

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1007

C₅H₁₁N

Cyclopentanamine

cypentam

1008

C₅H₁₁N

Piperidine

piper

1009

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1010

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1011

Li₂CO₃

Lithium Carbonate

li2co3

1012

Na₂CO₃

Sodium Carbonate

na2co3

1013

C₂O₄^--

oxalate anion

c2o4

1014

N₂O₄

Dinitrogen tetroxide

n2o4

1015

C₂H₃NO₃

Oxamic acid

oxamic

1016

C₄H₄O₂

2(5H)-Furanone

furanone

1017

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1018

C₂H₄N₂O₂

Oxalamide

oxalamide

1019

C₂H₄N₂S₂

Ethanedithioamide

c79403

1020

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1021

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1022

C₄H₅NO

3-Methylisoxazole

isox3m

1023

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1024

C₄H₅NS

4-Methylthiazole

c693958

1025

C₅H₆S

Thiophene, 2-methyl-

c554143

1026

C₅H₆S

Thiophene, 3-methyl-

c616444

1027

C₄H₆O₂

2,3-Butanedione

c431038

1028

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1029

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1030

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1031

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1032

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1033

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1034

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1035

C₄H₆OS

Vinyl sulfoxide

c1115157

1036

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1037

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1038

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1039

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1040

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1041

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1042

C₄H₇NO

2-Pyrrolidinone

c616455

1043

C₄H₇NO

Methacrylamide

c79390

1044

C₄H₇NO

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

c1120645

1045

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1046

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1047

CH₃CH(NH₂)COOH

Alanine

alanine

1048

CH₃NHCH₂COOH

Sarcosine

sarcosine

1049

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1050

NH₂COOC₂H₅

Urethane

urethane

1051

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1052

C₅H₈O

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

c1487156

1053

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1054

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1055

C₄H₈O₂

1,3-Dioxane

dioxan13

1056

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1057

C₄H₈O₂

1,4-Dioxane

dioxan14

1058

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1059

C₄H₈OS

s-Ethyl thioacetate

c625605

1060

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1061

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1062

C₄H₉NO

Butanamide

c541355

1063

C₄H₉NO

Propanamide, 2-methyl-

c563837

1064

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1065

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1066

C₅H₁₀O

2-Pentanone

mpk

1067

C₅H₁₀O

Cyclopentanol

c96413

1068

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1069

C₅H₁₀O

Pentanal

pal

1070

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1071

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1072

C₅H₁₀S

Cyclopentanethiol

c1679078

1073

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1074

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1075

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1076

C₄H₁₀O₂

1,3-Butanediol

budiol13

1077

C₄H₁₀O₂

1,4-Butanediol

budiol14

1078

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1079

C₄H₁₀OS

Diethyl sulfoxide

c70291

1080

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1081

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1082

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1083

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1084

C₅H₁₂O

1-Pentanol

pentanol1

1085

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1086

C₅H₁₂O

2-Pentanol

peol2

1087

C₅H₁₂O

3-Pentanol

pentan3ol

1088

C₅H₁₂O

Butane, 1-methoxy-

meobu

1089

C₅H₁₂O

Propane, 1-ethoxy-

proet

1090

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1091

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1092

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1093

C₅H₁₂S

1-Pentanethiol

c110667

1094

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1095

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1096

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1097

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1098

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1099

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1100

C₅H₁₂S

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

c6163640

1101

ClCOClCO

Oxalyl chloride

oxcl

1102

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1103

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1104

B₂F₄

Diboron tetrafluoride

b2f4

1105

B₂Cl₄

Diboron tetrachloride

b2cl4

1106

C₂F₄

Tetrafluoroethylene

c2f4

1107

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1108

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1109

CFClCClF

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

cfclcclf

1110

CFClCFCl

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

cfclcfcl

1111

C₂FCl₃

fluorotrichloroethene

c2fcl3

1112

C₂Cl₄

Tetrachloroethylene

c2cl4

1113

SOF₄

Sulfur tetrafluoride oxide

sof4

1114

AsF₅

Arsenic pentafluoride

asf5

1115

PCl₅

Phosphorus pentachloride

pcl5

1116

SF₅

Sulfur pentafluoride

sf5

1117

SF₅⁺

pentafluoro sulfur cation

sf5+

1118

SbCl₅

Antimony pentachloride

sbcl5

1119

BrF₅

bromine pentafluoride

brf5

1120

ClF₅

chlorinepentafluoride

clf5

1121

CF₃CHO

trifluoroacetaldehyde

cf3cho

1122

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1123

CHFClCHClF

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

chfclchclf

1124

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1125

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1126

CHFClCHFCl

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

chfclchfcl

1127

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1128

C₄H₃ClO

Furan, 2-chloro

fur2cl

1129

C₄H₃ClO

Furan,3-chloro

fur3cl

1130

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1131

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1132

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1133

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1134

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1135

C₄H₈Cl₂

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

c2211678

1136

C₄H₈Cl₂

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

c4028562

1137

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1138

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1139

C₆H₅CH₂

benzyl radical

benzyl

1140

C₆H₅CH₃

toluene

1141

C₇H₈

cycloheptatriene

cht

1142

C₇H₈

Norbornadiene

norbor

1143

C₇H₈

Quadricyclane

qucy

1144

C₇H₁₂

Norbornane

nor

1145

C₇H₁₆

2-methylhexane

2mhex

1146

C₇H₁₆

3-methylhexane

hex3m

1147

C₇H₁₆

heptane

1148

C₆H₇N

2-Methylpyridine

1149

C₆H₅NH₂

aniline

1150

C₆H₁₃N

2-Methylpiperidine

pip2m

1151

C₆H₁₃N

cyclohexanamine

cham

1152

N₂O₅

Dinitrogen pentoxide

n2o5

1153

C₄H₂O₃

Maleic Anhydride

malan

1154

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1155

C₆H₅O

phenoxy radical

phenoxy

1156

C₅H₅NO

2(1H)-Pyridinone

c72762006

1157

C₅H₅NO

2(3H)-Pyridinone

c9000048

1158

C₅H₅NO

2(5H)-Pyridinone

c9000037

1159

C₅H₅NO

2-Pyridinol

c109104

1160

C₅H₅NO

3(2H)-Pyridinone

c9000004

1161

C₅H₅NO

3(4H)-Pyridinone

c9000026

1162

C₅H₅NO

3(6H)-Pyridinone

c9000015

1163

C₅H₅NO

3-Pyridinol

c109002

1164

C₅H₅NO

4(1H)-Pryidinone

c9000060

1165

C₅H₅NO

4(3H)-Pryidinone

c9000059

1166

C₅H₅NO

4-Pyridinol

c626642

1167

C₆H₅OH

phenol

1168

C₆H₆O

2,4-Cyclohexadienone

c24599573

1169

C₆H₅SH

Benzenethiol

phsh

1170

C₄H₈O₂S

Sulfolane

sulfolane

1171

CH(C₂H₃)₃

trivinyl methane

tvm

1172

C₆H₁₀O

cyclohexanone

chexo

1173

C₆H₁₂O

hexanal

c6h12o

1174

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1175

PF₆

Hexafluorophosphate neutral

pf6

1176

PF₆^-

Hexafluorophosphate ion

pf6-

1177

SeF₆

Selenium hexafluoride

sef6

1178

SF₅Cl

sulfur chloropentafluoride

sf5cl

1179

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1180

CF₃CHCl₂

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

cf3chcl2

1181

CHCl₂CClF₂

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

chcl2cclf2

1182

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1183

C₆H₅F

Fluorobenzene

bzf

1184

C₆H₅Cl

chlorobenzene

bzcl

1185

C₆H₅Br

bromobenzene

bzbr

1186

C₆H₅CCH

phenylacetylene

phac

1187

C₆H₅CHCH₂

Styrene

styrene

1188

C₈H₈

cyclooctatetraene

cot

1189

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1190

CH₃C₆H₄CH₃

meta-xylene

mxylene

1191

CH₃C₆H₄CH₃

paraxylene

pxylene

1192

C₈H₁₈

Octane

c8h18

1193

C₆H₅CN

phenyl cyanide

phcn

1194

C₆H₁₂N₂

Triethylenediamine

ted

1195

C₄O₄^--

squarate dianion

c4o4--

1196

S₈

Octasulfur

1197

C₆H₄O₂

parabenzoquinone

pbq

1198

C₄H₄N₂O₂

Uracil

uracil

1199

C₆H₅OCH₃

Anisole

anisole

1200

C₆H₁₂O₂

Methyl pivalate

c598981

1201

C₆H₁₂O₂

Hexanoic acid

hexa

1202

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1203

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1204

CF₂ClCF₂Cl

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

cf2clcf2cl

1205

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1206

CF₂ClCFCl₂

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

cf2clcfcl2

1207

CF₃CCl₃

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

cf3ccl3

1208

C₂F₆

hexafluoroethane

c2f6

1209

IF₇

Iodine heptafluoride

if7

1210

C₆H₄F₂

metadifluorobenzene

mdfb

1211

C₆H₄F₂

orthodifluorobenzene

odfb

1212

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1213

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1214

C₅H₄N₄

purine

1215

C₈H₇N

Indole

indole

1216

C₆H₅NO₂

Nitrobenzene

c6h5no2

1217

C₆H₅COOH

benzoic acid

benzo

1218

C₃Cl₃N₃

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

c3cl3n3

1219

C₁₀H₁₆

adamantane

1220

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1221

C₃F₈

perfluoropropane

c3f8

1222

Fe(CO)₅

Iron pentacarbonyl

ipc

1223

Fe(C₅H₅)₂

ferrocene

fecp2

1224

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1225

C₁₂H₈

Acenaphthylene

acenaph

1226

C₁₂H₁₀

biphenyl

1227

C₆F₆

hexafluorobenzene

c6f6

1228

C₁₄H₁₀

Anthracene

anth

1229

C₁₄H₁₀

Phenanthrene

phenanthrene

1230

C₁₈H₁₂

Tetracene

tetracene

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