CCCBDB List of Species with completed calculations

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List of which calculations are completed at QCISD(T)=FULL /aug-cc-pVDZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH	Lithium Hydride	¹Σ	C_∞v
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	BeH	beryllium monohydride	²Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	TiH	Titanium monohydride	⁴Φ	C_∞v
17	ZnH⁺	Zinc, protonated
18	BeH₂⁺	Beryllium dihydride cation
19	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
20	Al	Aluminum atom	²P	K_h
21	Al^-	Aluminum atom anion	³P	K_h
22	Al^-	Aluminum atom anion	¹D	K_h
23	Al⁺	Aluminum atom cation	¹S	K_h
24	Sc	Scandium atom	²D	K_h
25	Sc⁺	Scandium cation	³D	K_h
26	Ga	Gallium atom	²P
27	Ga^-	Gallium atom anion	³P	O_h
28	Ga⁺	Gallium atom cation	¹S
29	BH	Boron monohydride	¹Σ	C_∞v
30	BH	Boron monohydride	³Π	C_∞v
31	ScH	Scandium monohydride	¹Σ	C_∞v
32	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
33	GaH	Gallium monohydride	¹Σ	C_∞v
34	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
35	BH₃⁺	boron trihydride cation	²B₂	C_2v
36	BH₃⁺	boron trihydride cation		C_2v
37	AlH₃	aluminum trihydride	¹A₁^'	D_3h
38	AlH₃^-	aluminum trihydride anion		C_3v
39	ScH₃	Scandium trihydride	¹A₁^'	D_3h
40	ScH₃	Scandium trihydride	¹A₁	C_3v
41	BH₄	borohydride	²B₂	C_2v
42	BH₄^-	borohydride anion	¹A₁	T_d
43	C	Carbon atom	³P₀	K_h
44	C^-	Carbon atom anion	⁴S	K_h
45	C^-	Carbon atom anion	²D	K_h
46	Si^-	Silicon atom anion	⁴S	K_h
47	Ge	Germanium atom	³P	K_h
48	Ge^-	Germanium anion	⁴S	K_h
49	Ge⁺	Germanium cation	²P	K_h
50	CH	Methylidyne	²Π_1/2	C_∞v
51	SiH	Silylidyne	²Π	C_∞v
52	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
53	GeH	germylidene	²Π	C_∞v
54	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
55	CH₂	Methylene	³B₁	C_2v
56	CH₂	Methylene	³Σ_G	D_∞h
57	CH₂	Methylene	¹A₁	C_2v
58	CH₂^-	methylene anion	²B₁	C_2v
59	CH₂⁺	methylene cation	²A₁	C_2v
60	CH₂⁺	methylene cation	²Π	D_∞h
61	GeH₂	germylene	¹A₁	C_2v
62	CH₃	Methyl radical	²A₁	D_3h
63	CH₃^-	methyl anion	¹A₁	C_3v
64	CH₃⁺	methyl cation	¹A₁^'	D_3h
65	SiH₃	Silyl radical	²A₁	C_3v
66	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
67	GeH₃	Germyl radical	²A₁	C_3v
68	GeH₃⁺	germyl cation	¹A₁^'	D_3h
69	CH₄	Methane	¹A₁	T_d
70	CH₄^-	Methane anion	²A₁	T_d
71	SiH₂D₂	silane-d2
72	SiH₄	Silane	¹A₁	T_d
73	GeH₄	Germane	¹A₁	T_d
74	SiH₅⁺	Silane, protonated
75	N	Nitrogen atom	⁴S	K_h
76	P	Phosphorus atom	⁴S	K_h
77	V	Vanadium atom	⁴F	K_h
78	V⁺	Vanadium atom cation	⁵D	K_h
79	As	Arsenic atomic	⁴S	K_h
80	As^-	Arsenic anion	³P	K_h
81	As⁺	Arsenic cation	³P	K_h
82	PH	phosphorus monohydride	³Σ^-	C_∞v
83	AsH	Arsenic monohydride	³Σ	C_∞v
84	NH₂	Amino radical	²B₁	C_2v
85	NH₂⁺	Amino cation	³B₁	C_2v
86	NH₂⁺	Amino cation	¹A₁	C_2v
87	NH₃	Ammonia	¹A₁	C_3v
88	NH₃^-	Ammonia anion	²A₁	C_3v
89	NH₃⁺	ammonia cation	²A₂^"	D_3h
90	PH₃	Phosphine	¹A₁	C_3v
91	PH₃⁺	Phosphine cation	²A₁	C_3v
92	AsH₃	Arsine	¹A₁	C_3v
93	AsH₃⁺	Arsine cation	²A₁	C_3v
94	AsH₄⁺	Arsonium
95	NH₄	Ammonium radical
96	NH₄⁺	ammonium cation	¹A₁	T_d
97	PH₄	Phosphoranyl radical
98	PH₄⁺	phosphonium cation
99	O	Oxygen atom	³S	K_h
100	S	Sulfur atom	³P	K_h
101	S	Sulfur atom
102	S^-	Sulfur atom anion	²P	K_h
103	S⁺	Sulfur atom cation	⁴S	K_h
104	Se	Selenium atom	³P	K_h
105	Se^-	Selenium atom anion	²P	K_h
106	Se⁺	Selenium atom cation	⁴S	K_h
107	OH	Hydroxyl radical	²Π	C_∞v
108	OH^-	hydroxide anion	¹Σ	C_∞v
109	OH⁺	hydoxyl cation	³Σ	C_∞v
110	HS	Mercapto radical	²Π	C_∞v
111	HS^-	mercapto anion	¹Σ	C_∞v
112	HS⁺	sulfur monohydride cation	³Σ	C_∞v
113	CrH	Chromium hydride	⁶Σ	C_∞v
114	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
115	HSe	Selenium monohydride	²Π	C_∞v
116	HSe^-	selenium monohydride anion	¹Σ	C_∞v
117	HSe⁺	selenium monohydride cation	³Σ	C_∞v
118	H₂O	Water	¹A₁	C_2v
119	H₂O^-	water anion	²A₁	C_2v
120	H₂O^-	water anion	²A^'	C_s
121	H₂O⁺	water cation	²B₁	C_2v
122	HDO	Water-d1	¹A₁	C_2v
123	H₂S	Hydrogen sulfide	¹A₁	C_2v
124	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
125	H₂Se	Hydrogen selenide	¹A₁	C_2v
126	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
127	H₃O⁺	hydronium cation	¹A₁	C_3v
128	H₃S⁺	Sulfonium cation	¹A₁	C_3v
129	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
130	F	Fluorine atom	²P	K_h
131	F^-	Fluorine atom anion	¹S	K_h
132	F⁺	Fluorine atom cation	³S	K_h
133	F⁺	Fluorine atom cation	¹D	K_h
134	Cl	Chlorine atom	²P	K_h
135	Cl^-	Chlorine atom anion	¹S	K_h
136	Cl⁺	Chlorine atom cation	³P	K_h
137	Cl⁺	Chlorine atom cation	¹D	K_h
138	Br	Bromine atom	²P	K_h
139	Br^-	Bromine atom anion	¹S	K_h
140	Br⁺	Bromine atom cation	³P	K_h
141	HF	Hydrogen fluoride	¹Σ	C_∞v
142	HF^-	hydrogen fluoride anion	²Σ	C_∞v
143	HF⁺	hydrogen fluoride cation	²Π	C_∞v
144	HCl	Hydrogen chloride	¹Σ	C_∞v
145	HCl^-	hydrogen chloride anion	²Σ	C_∞v
146	HCl⁺	hydrogen chloride cation	²Π	C_∞v
147	HBr	hydrogen bromide	¹Σ	C_∞v
148	HBr^-	hydrogen bromide anion	²Σ	C_∞v
149	HBr⁺	hydrogen bromide cation	²Π	C_∞v
150	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
151	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
152	Ne	Neon atom	¹S	K_h
153	Ne	Neon atom
154	Kr	Krypton atom	¹S	K_h
155	Kr⁺	Krypton cation	²P	K_h
156	HeLi⁺	Helium Lithium cation
157	NeH	neon hydrogen	²Σ	C_∞v
158	ArH⁺	Argon hydride cation	¹Σ	C_∞v
159	KrH⁺	Protonated Krypton	¹Σ	C_∞v
160	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
161	NaLi	lithium sodium	¹Σ	C_∞v
162	Na₂	Sodium diatomic	¹Σ_g	D_∞h
163	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
164	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
165	BeMg	Beryllium Magnesium	¹Σ	C_∞v
166	LiB	Lithium boride	³Π	C_∞v
167	LiAl	Lithium Aluminum
168	NaAl	Sodium aluminum	¹Σ	C_∞v
169	BeB	Beryllium monoboride	²Π	C_∞v
170	B₂	Boron diatomic	¹Σ_g	D_∞h
171	B₂⁺	Boron diatomic cation	²Π	D_∞h
172	BAl	Boron Aluminum	³Σ	C_∞v
173	BGa	Boron Gallium	³Σ	C_∞v
174	AlGa	Aluminum Gallium	³Σ	C_∞v
175	AlGa	Aluminum Gallium	¹Σ	C_∞v
176	Ga₂	Gallium diatomic	³P_iu
177	HBBH	Diborane(2)	³Σ_G	D_∞h
178	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
179	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
180	B₂H₆	Diborane	¹A_g	D_2h
181	B₂H₆⁺	Diborane cation
182	Ga₂H₆	digallane	¹A_G	D_2h
183	BeC	Beryllium Carbide	³Σ^-	C_∞v
184	BeC	Beryllium Carbide
185	AlC	Aluminum carbide	⁴Σ	C_∞v
186	BSi	Boron silicide	⁴Σ	C_∞v
187	BSi	Boron silicide	²Σ	C_∞v
188	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
189	C₂	Carbon diatomic	³Σ_g^-
190	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
191	GeC	Germanium monocarbide	¹Σ	C_∞v
192	SiGe	Silicon Germanium
193	C₂H	Ethynyl radical	²Σ	C_∞v
194	C₂H^-	Ethynyl anion	¹Σ	C_∞v
195	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
196	C₂H₂⁺	acetylene cation
197	H₂CC^-	vinylidene anion
198	HCCH^-	acetylene anion
199	HCCH^-	acetylene anion
200	Si₂H₂	disilyne
201	Si₂H₂	disilyne
202	Si₂H₂	disilyne
203	Si₂H₂	disilyne
204	CH₃Li	methyl lithium	¹A₁	C_3v
205	CH₂BH	methyleneborane	¹A₁	C_2v
206	C₂H₃	vinyl	²A^'	C_s
207	C₂H₃^-	vinyl anion	¹A^'	C_s
208	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
209	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
210	C₂H₄^-	Ethylene anion	²A_g	C_2h
211	C₂H₄⁺	Ethylene cation	²B₃	D₂
212	Si₂H₄	Disilene
213	Si₂H₄	Disilene
214	Si₂H₄	Disilene
215	CH₃BH₂	methylborane	¹A^'	C_s
216	C₂H₅	Ethyl radical	²A^'	C_s
217	C₂H₆	Ethane	¹A_1g	D_3d
218	CH₃SiH₃	methyl silane	¹A₁	C₃
219	Si₂H₆	disilane	¹E_u	D_3d
220	LiN	Lithium Nitride	³Σ	C_∞v
221	LiP	Lithium monophosphide
222	LiP	Lithium monophosphide
223	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
224	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
225	MgN	Magnesium Nitride
226	MgN	Magnesium Nitride
227	BP	Boron monophosphide	³Π	C_∞v
228	BP	Boron monophosphide	¹Σ	C_∞v
229	AlP	Aluminum monophosphide	³Σ	C_∞v
230	AlP	Aluminum monophosphide	³Π	C_∞v
231	AlP	Aluminum monophosphide	¹Σ	C_∞v
232	GaP	Gallium monophosphide	³Σ	C_∞v
233	GaP	Gallium monophosphide	¹Σ	C_∞v
234	GaAs	Gallium arsenide	³Π
235	GaAs	Gallium arsenide	¹Σ
236	BN	boron nitride	³Π	C_∞v
237	BN	boron nitride	¹Σ	C_∞v
238	CN	Cyano radical	²Σ	C_∞v
239	CN^-	cyanide anion	¹Σ	C_∞v
240	SiP	Silicon monophosphide	²Π	C_∞v
241	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
242	N₂	Nitrogen diatomic
243	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
244	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
245	PN	Phosphorus mononitride	¹Σ	C_∞v
246	HCN	Hydrogen cyanide	¹Σ	C_∞v
247	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
248	HNC⁺	hydrogen isocyanide cation
249	HCP⁺	Phosphaethyne cation
250	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
251	LiNH₂	lithium amide
252	HBNH	Boranimine	¹Σ	C_∞v
253	H₂NN	Isodiazene
254	N₂H₂	(E)-diazene	¹A_g	C_2h
255	N₂H₂	(Z)-Diazene	¹A₁	C_2v
256	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
257	CH₂NH	Methanimine	¹A^'	C_s
258	CH₂NH⁺	Methanimine cation
259	CHNH₂	aminomethylene
260	CHNH₂⁺	Aminocarbene cation
261	BH₂NH₂	Boranamine
262	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
263	N₂H₄	Hydrazine	¹A	C₂
264	N₂H₄⁺	hydrazine cation	²A_G	C_2h
265	CH₃NH₂	methyl amine	¹A^'	C_s
266	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
267	SiH₃NH₂	Silane, amino
268	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
269	BH₃PH₃	borane phosphine
270	BH₃NH₃	borane ammonia	¹A₁	C_3v
271	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
272	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
273	N₂H₇⁺	ammonia ammonium dimer
274	LiO	lithium oxide	²Σ	C_∞v
275	LiS	Lithium monosulfide	²Π	C_∞v
276	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
277	NaO	sodium monoxide	²Σ	C_∞v
278	NaS	Sodium sulfide	²Π	C_∞v
279	LiSe	Lithium monoselenide
280	BO	boron monoxide	²Σ	C_∞v
281	ScO	Scandium monoxide	²Σ	C_∞v
282	GaO	Gallium monoxide	²Σ	C_∞v
283	GaS	Gallium monosulfide
284	CO	Carbon monoxide	¹Σ	C_∞v
285	CO^-	carbon monoxide anion	²Π	C_∞v
286	CO⁺	carbon monoxide cation	²Σ	C_∞v
287	SiO	Silicon monoxide	¹Σ	C_∞v
288	SiS	silicon monosulfide	¹Σ	C_∞v
289	TiO	Titanium monoxide	³Δ	C_∞v
290	CSe	Carbon monoselenide	¹Σ	C_∞v
291	GeO	Germanium monoxide	¹Σ	C_∞v
292	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
293	GeS	Germanium monosulfide	¹Σ	C_∞v
294	SiSe	Silicon Monoselenide
295	SiSe⁺	Silicon Monoselenide cation
296	GeSe	Germanium monoselenide
297	NO	Nitric oxide	²Π	C_∞v
298	NO^-	nitric oxide anion	³Σ	C_∞v
299	NO⁺	nitric oxide cation	¹Σ	C_∞v
300	NS	Mononitrogen monosulfide	²Π	C_∞v
301	PO	Phosphorus monoxide	²Π	C_∞v
302	PS	phosphorus sulfide	²Σ	C_∞v
303	VO	Vanadium monoxide	⁴Σ^-
304	NSe	Nitrogen monoselenide	²Π	C_∞v
305	AsS	Arsenic monosulfide	²Π	C_∞v
306	PSe	Phosphorus monoselenide	²Π	C_∞v
307	AsSe	Arsenic monoselenide	²Π	C_∞v
308	O₂	Oxygen diatomic	³Σ_g	D_∞h
309	O₂^-	oxygen diatomic anion	²Π	D_∞h
310	O₂^--	dioxygen dianion
311	SO	Sulfur monoxide	³Σ	C_∞v
312	SO	Sulfur monoxide	¹Σ	C_∞v
313	SO⁺	sulfur monoxide cation	²Π	C_∞v
314	S₂	Sulfur diatomic	³Σ_g	D_∞h
315	SeO	Selenium monoxide	³Σ	C_∞v
316	Se₂	Selenium diatomic	³Σ_g	D_∞h
317	LiOH	lithium hydroxide	¹Σ	C_∞v
318	BeOH	beryllium monohydroxide	²A^'	C_s
319	BeOH	beryllium monohydroxide	²Σ	C_∞v
320	HBO	Boron hydride oxide	¹Σ	C_∞v
321	HBS	hydrogen boron sulfide	¹Σ	C_∞v
322	COH	Hydroxymethylidyne
323	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
324	HCO	Formyl radical	²A^'	C_s
325	HCO^-	formyl anion	¹A^'	C_s
326	HCO⁺	Formyl cation	¹Σ	C_∞v
327	HNO	Nitrosyl hydride	¹A^'	C_s
328	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
329	NOH	Hydroxyimidogen	³A^"	C_s
330	NOH⁺	O-protonated nitric oxide	²A^'	C_s
331	HO₂	Hydroperoxy radical	²A^"	C_s
332	HO₂⁺	Hydroperoxy cation	³A^"	C_s
333	HSO⁺	Sulfur Monoxide, S-protonated
334	SOH	Sulfur Hydroxide
335	SOH⁺	Sulfur Monoxide, protonated
336	H₂CO^-	formaldehyde anion
337	H₂CO⁺	formaldehyde cation	²B₂	C_2v
338	H₂CS	Thioformaldehyde	¹A₁	C_2v
339	H₂CS^-	thioformaldehyde anion
340	H₂CS^-	thioformaldehyde anion
341	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
342	H₂CSe	Selenoformaldehyde
343	H₂NO	nitroxide	²B₁	C_2v
344	H₂NO	nitroxide	²A^'	C_s
345	H₂O₂	Hydrogen peroxide	¹A	C₂
346	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
347	H₂OO	water oxide
348	HOSH	hydrogen thioperoxide
349	H₂S₂	Disulfane	¹A	C₂
350	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
351	H₂Se₂	hydrogen diselenide
352	CH₂OH	Hydroxymethyl radical	²A	C₁
353	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
354	CH₃O^-	methoxy anion	¹A₁	C_3v
355	CH₃O⁺	Methoxy cation	³A₁	C_3v
356	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
357	NH₂OH	hydroxylamine	¹A^'	C_s
358	NH₂OH⁺	Hydroxylamine cation
359	NH₂SH	Thiohydroxylamine
360	NH₂SH	Thiohydroxylamine
361	NH₃S	sulfidoazane
362	CH₃OH	Methyl alcohol	¹A^'	C_s
363	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
364	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
365	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
366	CH₃SH	Methanethiol	¹A^'	C_s
367	CH₃SH⁺	Methanethiol cation	²A^"	C_s
368	SiH₃OH	silanol
369	NH₂OH₂⁺	protonated hydroxylamine
370	NH₃OH⁺	N-protonated hydroxylamine
371	H₂OH₂O	water dimer	¹A^'	C_s
372	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
373	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
374	LiF	lithium fluoride	¹Σ	C_∞v
375	LiCl	lithium chloride	¹Σ	C_∞v
376	NaF	sodium fluoride	¹Σ	C_∞v
377	NaF⁺	sodium fluoride cation	²Σ	C_∞v
378	NaCl	Sodium Chloride	¹Σ	C_∞v
379	NaCl⁺	sodium chloride cation	²Π	C_∞v
380	LiBr	Lithium Bromide	¹Σ	C_∞v
381	LiF⁺	lithium fluoride cation	²Π	C_∞v
382	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
383	TiCl	Titanium Monochloride	⁴Σ	C_∞v
384	ZnF	Zinc monofluoride	²Σ	C_∞v
385	BF	Boron monofluoride	¹Σ	C_∞v
386	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
387	ScF	Scandium monofluoride	¹Σ	C_∞v
388	GaF	Gallium monofluoride	¹Σ	C_∞v
389	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
390	AlBr	Aluminum monobromide
391	GaCl	Gallium monochloride	¹Σ_G	C_∞v
392	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
393	GaBr	Gallium monobromide
394	CF	Fluoromethylidyne	²Π	C_∞v
395	SiF	silicon monofluoride	²Π	C_∞v
396	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
397	SiCl	Clorosilylidyne	²Π	C_∞v
398	CBr	Carbon monobromide	²Π	C_∞v
399	GeF	Germanium monofluoride	²Π	C_∞v
400	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
401	GeCl	Germanium monochloride	²Π	C_∞v
402	GeCl⁺	Germanium monochloride cation
403	SiBr	Silicon monobromide	²Π	C_∞v
404	SiBr⁺	Silicon monobromide cation
405	NCl	nitrogen monochloride	³Σ	C_∞v
406	AsF	Arsenic monofluoride	³Σ	C_∞v
407	AsCl	Arsenic monochloride	³Σ	C_∞v
408	PBr	Phosphorus monobromide
409	FO	Oxygen monofluoride	²Π	C_∞v
410	ClO	Monochlorine monoxide	²Π	C_∞v
411	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
412	SF	Monosulfur monofluoride	²Π	C_∞v
413	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
414	SCl	sulfur monochloride	²Π	C_∞v
415	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
416	BrO	Bromine monoxide	²Π	C_∞v
417	BrO⁺	Bromine monoxide cation
418	SeF	Selenium monofluoride	²Π	C_∞v
419	SBr	Sulfur monobromide radical
420	SBr⁺	Sulfur monobromide cation
421	SeCl	Selenium monochloride	²Π	C_∞v
422	SeBr	Selenium monobromide
423	BrCl	Bromine monochloride	¹Σ	C_∞v
424	F₂	Fluorine diatomic	¹Σ_g	D_∞h
425	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
426	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
427	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
428	ClF⁺	clorine monofluoride cation	²Π	C_∞v
429	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
430	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
431	BrF	Bromine 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	HCF	Fluoromethylene	¹A^'	C_s
436	HCF	Fluoromethylene	³A^"	C_s
437	HSiF	fluorosilylene
438	HSiCl	Chlorosilylene
439	HSiBr	monobromosilylene
440	HOF	Hypofluorous acid	¹A^'	C_s
441	HOCl	hypochlorous acid	¹A^'	C_s
442	HOCl⁺	hypochlorous acid cation
443	F₂H⁺	Fluorine, protonated	¹A^'	C_s
444	ClFH⁺	Chlorine fluoride, F-protonated
445	FClH⁺	Chlorine fluoride, Cl-protonated
446	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
447	CH₂Br	bromomethyl radical
448	CH₂F	fluoromethyl radical	²A	C_s
449	CH₂F⁺	fluoromethyl cation
450	CH₂Cl⁺	chloromethyl cation
451	CH₂Cl	chloromethyl radical	²A^'	C_s
452	CH₂Cl	chloromethyl radical	²B₁	C_2v
453	NH₂Cl	chloramine	¹A^'	C_s
454	CH₃F⁺	methyl fluoride cation
455	CH₃F	Methyl fluoride	¹A₁	C_3v
456	CH₃Cl	Methyl chloride	¹A₁	C_3v
457	CH₃Cl⁺	Methyl chloride cation
458	SiH₃F	monofluorosilane	¹A₁	C_3v
459	SiH₃Cl	chlorosilane	¹A₁	C₁
460	CH₃Br	methyl bromide	¹A₁	C_3v
461	GeH₃F	monofluorogermane
462	GeH₃Cl	monochlorogermane
463	SiH₃Br	bromosilane	¹A₁	C_3v
464	NH₃Cl⁺	protonated monochloroammonia
465	CH₃ClH⁺	methyl chloride, protonated
466	NH₄Cl	Ammonium chloride
467	LiNe⁺	Lithium Neon cation
468	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
469	Ar₂	Argon diatomic	¹S_g	D_∞h
470	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
471	Li₃	Lithium trimer	²B₂	C_2v
472	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
473	C₃	carbon trimer	¹Σ_g	D_∞h
474	C₃	carbon trimer	¹A₁	C_2v
475	C₃⁺	carbon trimer cation	²B₂	C_2v
476	SiC₂	Silicon dicarbide
477	C₃H₃	cyclopropenyl radical	²A^'	C_s
478	C₃H₄	cyclopropene	¹A₁	C_2v
479	CH₂CCH₂	allene	¹A₁	D_2d
480	CH₃CCH	propyne	¹A^'	C_3v
481	C₃H₅	Allyl radical	²A^"	C_s
482	CH₂CHCH₃	Propene	¹A^'	C_s
483	C₃H₇	n-Propyl radical	²A^"	C₁
484	C₃H₇⁺	cyclopropane, protonated
485	CH₃CHCH₃	Isopropyl radical	²A	C₂
486	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
487	C₃H₈	Propane	¹A₁	C_2v
488	Si₃H₈	trisilane
489	LiCN	lithium cyanide	¹Σ	C*V LiCN
490	LiCN	lithium cyanide	¹A^'	C_s
491	NaCN	Sodium Cyanide	¹Σ	C_∞v
492	NaCN	Sodium Cyanide	¹A	C_s
493	CuCN	Copper cyanide	¹Σ	C_∞v
494	CuCN	Copper cyanide	³Π	C_s
495	ZnCN	Zinc monocyanide	²Σ	C_∞v
496	ZnNC	Zinc isocyanide	²Σ	C_∞v
497	AlCN	Aluminum monocyanide
498	AlNC	Aluminum isocyanide
499	CNN	Diazocarbene
500	N₃	azide radical	²Π_g	D_∞h

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al^-

Aluminum atom anion

¹D

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

100

Sulfur atom

³P

K_h

101

Sulfur atom

102

S^-

Sulfur atom anion

²P

K_h

103

S⁺

Sulfur atom cation

⁴S

K_h

104

Selenium atom

³P

K_h

105

Se^-

Selenium atom anion

²P

K_h

106

Se⁺

Selenium atom cation

⁴S

K_h

107

Hydroxyl radical

²Π

C_∞v

108

OH^-

hydroxide anion

¹Σ

C_∞v

109

OH⁺

hydoxyl cation

³Σ

C_∞v

110

Mercapto radical

²Π

C_∞v

111

HS^-

mercapto anion

¹Σ

C_∞v

112

HS⁺

sulfur monohydride cation

³Σ

C_∞v

113

CrH

Chromium hydride

⁶Σ

C_∞v

114

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

115

HSe

Selenium monohydride

²Π

C_∞v

116

HSe^-

selenium monohydride anion

¹Σ

C_∞v

117

HSe⁺

selenium monohydride cation

³Σ

C_∞v

118

H₂O

Water

¹A₁

C_2v

119

H₂O^-

water anion

²A₁

C_2v

120

H₂O^-

water anion

²A^'

C_s

121

H₂O⁺

water cation

²B₁

C_2v

122

HDO

Water-d1

¹A₁

C_2v

123

H₂S

Hydrogen sulfide

¹A₁

C_2v

124

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

125

H₂Se

Hydrogen selenide

¹A₁

C_2v

126

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

127

H₃O⁺

hydronium cation

¹A₁

C_3v

128

H₃S⁺

Sulfonium cation

¹A₁

C_3v

129

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

130

Fluorine atom

²P

K_h

131

F^-

Fluorine atom anion

¹S

K_h

132

F⁺

Fluorine atom cation

³S

K_h

133

F⁺

Fluorine atom cation

¹D

K_h

134

Chlorine atom

²P

K_h

135

Cl^-

Chlorine atom anion

¹S

K_h

136

Cl⁺

Chlorine atom cation

³P

K_h

137

Cl⁺

Chlorine atom cation

¹D

K_h

138

Bromine atom

²P

K_h

139

Br^-

Bromine atom anion

¹S

K_h

140

Br⁺

Bromine atom cation

³P

K_h

141

Hydrogen fluoride

¹Σ

C_∞v

142

HF^-

hydrogen fluoride anion

²Σ

C_∞v

143

HF⁺

hydrogen fluoride cation

²Π

C_∞v

144

HCl

Hydrogen chloride

¹Σ

C_∞v

145

HCl^-

hydrogen chloride anion

²Σ

C_∞v

146

HCl⁺

hydrogen chloride cation

²Π

C_∞v

147

HBr

hydrogen bromide

¹Σ

C_∞v

148

HBr^-

hydrogen bromide anion

²Σ

C_∞v

149

HBr⁺

hydrogen bromide cation

²Π

C_∞v

150

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

151

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

152

Neon atom

¹S

K_h

153

Neon atom

154

Krypton atom

¹S

K_h

155

Kr⁺

Krypton cation

²P

K_h

156

HeLi⁺

Helium Lithium cation

157

NeH

neon hydrogen

²Σ

C_∞v

158

ArH⁺

Argon hydride cation

¹Σ

C_∞v

159

KrH⁺

Protonated Krypton

¹Σ

C_∞v

160

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

161

NaLi

lithium sodium

¹Σ

C_∞v

162

Na₂

Sodium diatomic

¹Σ_g

D_∞h

163

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

164

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

165

BeMg

Beryllium Magnesium

¹Σ

C_∞v

166

LiB

Lithium boride

³Π

C_∞v

167

LiAl

Lithium Aluminum

168

NaAl

Sodium aluminum

¹Σ

C_∞v

169

BeB

Beryllium monoboride

²Π

C_∞v

170

B₂

Boron diatomic

¹Σ_g

D_∞h

171

B₂⁺

Boron diatomic cation

²Π

D_∞h

172

BAl

Boron Aluminum

³Σ

C_∞v

173

BGa

Boron Gallium

³Σ

C_∞v

174

AlGa

Aluminum Gallium

³Σ

C_∞v

175

AlGa

Aluminum Gallium

¹Σ

C_∞v

176

Ga₂

Gallium diatomic

³P_iu

177

HBBH

Diborane(2)

³Σ_G

D_∞h

178

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

179

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

180

B₂H₆

Diborane

¹A_g

D_2h

181

B₂H₆⁺

Diborane cation

182

Ga₂H₆

digallane

¹A_G

D_2h

183

BeC

Beryllium Carbide

³Σ^-

C_∞v

184

BeC

Beryllium Carbide

185

AlC

Aluminum carbide

⁴Σ

C_∞v

186

BSi

Boron silicide

⁴Σ

C_∞v

187

BSi

Boron silicide

²Σ

C_∞v

188

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

189

C₂

Carbon diatomic

³Σ_g^-

190

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

191

GeC

Germanium monocarbide

¹Σ

C_∞v

192

SiGe

Silicon Germanium

193

C₂H

Ethynyl radical

²Σ

C_∞v

194

C₂H^-

Ethynyl anion

¹Σ

C_∞v

195

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

196

C₂H₂⁺

acetylene cation

197

H₂CC^-

vinylidene anion

198

HCCH^-

acetylene anion

199

HCCH^-

acetylene anion

200

Si₂H₂

disilyne

201

Si₂H₂

disilyne

202

Si₂H₂

disilyne

203

Si₂H₂

disilyne

204

CH₃Li

methyl lithium

¹A₁

C_3v

205

CH₂BH

methyleneborane

¹A₁

C_2v

206

C₂H₃

vinyl

²A^'

C_s

207

C₂H₃^-

vinyl anion

¹A^'

C_s

208

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

209

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

210

C₂H₄^-

Ethylene anion

²A_g

C_2h

211

C₂H₄⁺

Ethylene cation

²B₃

D₂

212

Si₂H₄

Disilene

213

Si₂H₄

Disilene

214

Si₂H₄

Disilene

215

CH₃BH₂

methylborane

¹A^'

C_s

216

C₂H₅

Ethyl radical

²A^'

C_s

217

C₂H₆

Ethane

¹A_1g

D_3d

218

CH₃SiH₃

methyl silane

¹A₁

C₃

219

Si₂H₆

disilane

¹E_u

D_3d

220

LiN

Lithium Nitride

³Σ

C_∞v

221

LiP

Lithium monophosphide

222

LiP

Lithium monophosphide

223

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

224

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

225

MgN

Magnesium Nitride

226

MgN

Magnesium Nitride

227

Boron monophosphide

³Π

C_∞v

228

Boron monophosphide

¹Σ

C_∞v

229

AlP

Aluminum monophosphide

³Σ

C_∞v

230

AlP

Aluminum monophosphide

³Π

C_∞v

231

AlP

Aluminum monophosphide

¹Σ

C_∞v

232

GaP

Gallium monophosphide

³Σ

C_∞v

233

GaP

Gallium monophosphide

¹Σ

C_∞v

234

GaAs

Gallium arsenide

³Π

235

GaAs

Gallium arsenide

¹Σ

236

boron nitride

³Π

C_∞v

237

boron nitride

¹Σ

C_∞v

238

Cyano radical

²Σ

C_∞v

239

CN^-

cyanide anion

¹Σ

C_∞v

240

SiP

Silicon monophosphide

²Π

C_∞v

241

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

242

N₂

Nitrogen diatomic

243

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

244

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

245

Phosphorus mononitride

¹Σ

C_∞v

246

HCN

Hydrogen cyanide

¹Σ

C_∞v

247

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

248

HNC⁺

hydrogen isocyanide cation

249

HCP⁺

Phosphaethyne cation

250

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

251

LiNH₂

lithium amide

252

HBNH

Boranimine

¹Σ

C_∞v

253

H₂NN

Isodiazene

254

N₂H₂

(E)-diazene

¹A_g

C_2h

255

N₂H₂

(Z)-Diazene

¹A₁

C_2v

256

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

257

CH₂NH

Methanimine

¹A^'

C_s

258

CH₂NH⁺

Methanimine cation

259

CHNH₂

aminomethylene

260

CHNH₂⁺

Aminocarbene cation

261

BH₂NH₂

Boranamine

262

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

263

N₂H₄

Hydrazine

¹A

C₂

264

N₂H₄⁺

hydrazine cation

²A_G

C_2h

265

CH₃NH₂

methyl amine

¹A^'

C_s

266

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

267

SiH₃NH₂

Silane, amino

268

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

269

BH₃PH₃

borane phosphine

270

BH₃NH₃

borane ammonia

¹A₁

C_3v

271

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

272

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

273

N₂H₇⁺

ammonia ammonium dimer

274

LiO

lithium oxide

²Σ

C_∞v

275

LiS

Lithium monosulfide

²Π

C_∞v

276

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

277

NaO

sodium monoxide

²Σ

C_∞v

278

NaS

Sodium sulfide

²Π

C_∞v

279

LiSe

Lithium monoselenide

280

boron monoxide

²Σ

C_∞v

281

ScO

Scandium monoxide

²Σ

C_∞v

282

GaO

Gallium monoxide

²Σ

C_∞v

283

GaS

Gallium monosulfide

284

Carbon monoxide

¹Σ

C_∞v

285

CO^-

carbon monoxide anion

²Π

C_∞v

286

CO⁺

carbon monoxide cation

²Σ

C_∞v

287

SiO

Silicon monoxide

¹Σ

C_∞v

288

SiS

silicon monosulfide

¹Σ

C_∞v

289

TiO

Titanium monoxide

³Δ

C_∞v

290

CSe

Carbon monoselenide

¹Σ

C_∞v

291

GeO

Germanium monoxide

¹Σ

C_∞v

292

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

293

GeS

Germanium monosulfide

¹Σ

C_∞v

294

SiSe

Silicon Monoselenide

295

SiSe⁺

Silicon Monoselenide cation

296

GeSe

Germanium monoselenide

297

Nitric oxide

²Π

C_∞v

298

NO^-

nitric oxide anion

³Σ

C_∞v

299

NO⁺

nitric oxide cation

¹Σ

C_∞v

300

Mononitrogen monosulfide

²Π

C_∞v

301

Phosphorus monoxide

²Π

C_∞v

302

phosphorus sulfide

²Σ

C_∞v

303

Vanadium monoxide

⁴Σ^-

304

NSe

Nitrogen monoselenide

²Π

C_∞v

305

AsS

Arsenic monosulfide

²Π

C_∞v

306

PSe

Phosphorus monoselenide

²Π

C_∞v

307

AsSe

Arsenic monoselenide

²Π

C_∞v

308

O₂

Oxygen diatomic

³Σ_g

D_∞h

309

O₂^-

oxygen diatomic anion

²Π

D_∞h

310

O₂^--

dioxygen dianion

311

Sulfur monoxide

³Σ

C_∞v

312

Sulfur monoxide

¹Σ

C_∞v

313

SO⁺

sulfur monoxide cation

²Π

C_∞v

314

S₂

Sulfur diatomic

³Σ_g

D_∞h

315

SeO

Selenium monoxide

³Σ

C_∞v

316

Se₂

Selenium diatomic

³Σ_g

D_∞h

317

LiOH

lithium hydroxide

¹Σ

C_∞v

318

BeOH

beryllium monohydroxide

²A^'

C_s

319

BeOH

beryllium monohydroxide

²Σ

C_∞v

320

HBO

Boron hydride oxide

¹Σ

C_∞v

321

HBS

hydrogen boron sulfide

¹Σ

C_∞v

322

COH

Hydroxymethylidyne

323

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

324

HCO

Formyl radical

²A^'

C_s

325

HCO^-

formyl anion

¹A^'

C_s

326

HCO⁺

Formyl cation

¹Σ

C_∞v

327

HNO

Nitrosyl hydride

¹A^'

C_s

328

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

329

NOH

Hydroxyimidogen

³A^"

C_s

330

NOH⁺

O-protonated nitric oxide

²A^'

C_s

331

HO₂

Hydroperoxy radical

²A^"

C_s

332

HO₂⁺

Hydroperoxy cation

³A^"

C_s

333

HSO⁺

Sulfur Monoxide, S-protonated

334

SOH

Sulfur Hydroxide

335

SOH⁺

Sulfur Monoxide, protonated

336

H₂CO^-

formaldehyde anion

337

H₂CO⁺

formaldehyde cation

²B₂

C_2v

338

H₂CS

Thioformaldehyde

¹A₁

C_2v

339

H₂CS^-

thioformaldehyde anion

340

H₂CS^-

thioformaldehyde anion

341

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

342

H₂CSe

Selenoformaldehyde

343

H₂NO

nitroxide

²B₁

C_2v

344

H₂NO

nitroxide

²A^'

C_s

345

H₂O₂

Hydrogen peroxide

¹A

C₂

346

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

347

H₂OO

water oxide

348

HOSH

hydrogen thioperoxide

349

H₂S₂

Disulfane

¹A

C₂

350

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

351

H₂Se₂

hydrogen diselenide

352

CH₂OH

Hydroxymethyl radical

²A

C₁

353

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

354

CH₃O^-

methoxy anion

¹A₁

C_3v

355

CH₃O⁺

Methoxy cation

³A₁

C_3v

356

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

357

NH₂OH

hydroxylamine

¹A^'

C_s

358

NH₂OH⁺

Hydroxylamine cation

359

NH₂SH

Thiohydroxylamine

360

NH₂SH

Thiohydroxylamine

361

NH₃S

sulfidoazane

362

CH₃OH

Methyl alcohol

¹A^'

C_s

363

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

364

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

365

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

366

CH₃SH

Methanethiol

¹A^'

C_s

367

CH₃SH⁺

Methanethiol cation

²A^"

C_s

368

SiH₃OH

silanol

369

NH₂OH₂⁺

protonated hydroxylamine

370

NH₃OH⁺

N-protonated hydroxylamine

371

H₂OH₂O

water dimer

¹A^'

C_s

372

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

373

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

374

LiF

lithium fluoride

¹Σ

C_∞v

375

LiCl

lithium chloride

¹Σ

C_∞v

376

NaF

sodium fluoride

¹Σ

C_∞v

377

NaF⁺

sodium fluoride cation

²Σ

C_∞v

378

NaCl

Sodium Chloride

¹Σ

C_∞v

379

NaCl⁺

sodium chloride cation

²Π

C_∞v

380

LiBr

Lithium Bromide

¹Σ

C_∞v

381

LiF⁺

lithium fluoride cation

²Π

C_∞v

382

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

383

TiCl

Titanium Monochloride

⁴Σ

C_∞v

384

ZnF

Zinc monofluoride

²Σ

C_∞v

385

Boron monofluoride

¹Σ

C_∞v

386

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

387

ScF

Scandium monofluoride

¹Σ

C_∞v

388

GaF

Gallium monofluoride

¹Σ

C_∞v

389

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

390

AlBr

Aluminum monobromide

391

GaCl

Gallium monochloride

¹Σ_G

C_∞v

392

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

393

GaBr

Gallium monobromide

394

Fluoromethylidyne

²Π

C_∞v

395

SiF

silicon monofluoride

²Π

C_∞v

396

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

397

SiCl

Clorosilylidyne

²Π

C_∞v

398

CBr

Carbon monobromide

²Π

C_∞v

399

GeF

Germanium monofluoride

²Π

C_∞v

400

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

401

GeCl

Germanium monochloride

²Π

C_∞v

402

GeCl⁺

Germanium monochloride cation

403

SiBr

Silicon monobromide

²Π

C_∞v

404

SiBr⁺

Silicon monobromide cation

405

NCl

nitrogen monochloride

³Σ

C_∞v

406

AsF

Arsenic monofluoride

³Σ

C_∞v

407

AsCl

Arsenic monochloride

³Σ

C_∞v

408

PBr

Phosphorus monobromide

409

Oxygen monofluoride

²Π

C_∞v

410

ClO

Monochlorine monoxide

²Π

C_∞v

411

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

412

Monosulfur monofluoride

²Π

C_∞v

413

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

414

SCl

sulfur monochloride

²Π

C_∞v

415

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

416

BrO

Bromine monoxide

²Π

C_∞v

417

BrO⁺

Bromine monoxide cation

418

SeF

Selenium monofluoride

²Π

C_∞v

419

SBr

Sulfur monobromide radical

420

SBr⁺

Sulfur monobromide cation

421

SeCl

Selenium monochloride

²Π

C_∞v

422

SeBr

Selenium monobromide

423

BrCl

Bromine monochloride

¹Σ

C_∞v

424

F₂

Fluorine diatomic

¹Σ_g

D_∞h

425

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

426

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

427

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

428

ClF⁺

clorine monofluoride cation

²Π

C_∞v

429

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

430

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

431

BrF

Bromine 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

HCF

Fluoromethylene

¹A^'

C_s

436

HCF

Fluoromethylene

³A^"

C_s

437

HSiF

fluorosilylene

438

HSiCl

Chlorosilylene

439

HSiBr

monobromosilylene

440

HOF

Hypofluorous acid

¹A^'

C_s

441

HOCl

hypochlorous acid

¹A^'

C_s

442

HOCl⁺

hypochlorous acid cation

443

F₂H⁺

Fluorine, protonated

¹A^'

C_s

444

ClFH⁺

Chlorine fluoride, F-protonated

445

FClH⁺

Chlorine fluoride, Cl-protonated

446

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

447

CH₂Br

bromomethyl radical

448

CH₂F

fluoromethyl radical

²A

C_s

449

CH₂F⁺

fluoromethyl cation

450

CH₂Cl⁺

chloromethyl cation

451

CH₂Cl

chloromethyl radical

²A^'

C_s

452

CH₂Cl

chloromethyl radical

²B₁

C_2v

453

NH₂Cl

chloramine

¹A^'

C_s

454

CH₃F⁺

methyl fluoride cation

455

CH₃F

Methyl fluoride

¹A₁

C_3v

456

CH₃Cl

Methyl chloride

¹A₁

C_3v

457

CH₃Cl⁺

Methyl chloride cation

458

SiH₃F

monofluorosilane

¹A₁

C_3v

459

SiH₃Cl

chlorosilane

¹A₁

C₁

460

CH₃Br

methyl bromide

¹A₁

C_3v

461

GeH₃F

monofluorogermane

462

GeH₃Cl

monochlorogermane

463

SiH₃Br

bromosilane

¹A₁

C_3v

464

NH₃Cl⁺

protonated monochloroammonia

465

CH₃ClH⁺

methyl chloride, protonated

466

NH₄Cl

Ammonium chloride

467

LiNe⁺

Lithium Neon cation

468

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

469

Ar₂

Argon diatomic

¹S_g

D_∞h

470

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

471

Li₃

Lithium trimer

²B₂

C_2v

472

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

473

C₃

carbon trimer

¹Σ_g

D_∞h

474

C₃

carbon trimer

¹A₁

C_2v

475

C₃⁺

carbon trimer cation

²B₂

C_2v

476

SiC₂

Silicon dicarbide

477

C₃H₃

cyclopropenyl radical

²A^'

C_s

478

C₃H₄

cyclopropene

¹A₁

C_2v

479

CH₂CCH₂

allene

¹A₁

D_2d

480

CH₃CCH

propyne

¹A^'

C_3v

481

C₃H₅

Allyl radical

²A^"

C_s

482

CH₂CHCH₃

Propene

¹A^'

C_s

483

C₃H₇

n-Propyl radical

²A^"

C₁

484

C₃H₇⁺

cyclopropane, protonated

485

CH₃CHCH₃

Isopropyl radical

²A

C₂

486

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

487

C₃H₈

Propane

¹A₁

C_2v

488

Si₃H₈

trisilane

489

LiCN

lithium cyanide

¹Σ

C*V LiCN

490

LiCN

lithium cyanide

¹A^'

C_s

491

NaCN

Sodium Cyanide

¹Σ

C_∞v

492

NaCN

Sodium Cyanide

¹A

C_s

493

CuCN

Copper cyanide

¹Σ

C_∞v

494

CuCN

Copper cyanide

³Π

C_s

495

ZnCN

Zinc monocyanide

²Σ

C_∞v

496

ZnNC

Zinc isocyanide

²Σ

C_∞v

497

AlCN

Aluminum monocyanide

498

AlNC

Aluminum isocyanide

499

CNN

Diazocarbene

500

N₃

azide radical

²Π_g

D_∞h

501

N₃⁺

azide cation

³Σ_g

D_∞h

502

N₃⁺

azide cation

³Σ

C_∞v

503

HCCN

cyanomethylene

³A^"

C_s

504

HCCN

cyanomethylene

³Σ

C_∞v

505

HCCN

cyanomethylene

506

HN₃

hydrogen azide

¹A^'

C_s

507

HN₃⁺

Hydrazoic acid cation

508

HNCNH

diiminomethane

¹A

C₂

509

NH₂CN

cyanamide

¹A₁

C_2v

510

HNNNH⁺

1,2-Triazadienium

511

NH₂NN⁺

hydrazoic acid, protonated

512

CH₃CN

Acetonitrile

¹A₁

C_3v

513

CH₃CN^-

acetonitrile anion

²E

C_3v

514

CH₃CN^-

acetonitrile anion

²A^'

C_s

515

CHNCH₂

2H-Azirine

516

CHNHCH

1H-Azirine

517

H₂CCNH

Ethenimine

518

H₂CNCH

methyleneaminomethylene

519

HCCNH₂

Ethynamine

520

HCNCH₂⁺

2H-Azirine cation

521

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

522

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

523

NH₂CNH⁺

cyanamide, cn protonated

524

NH₃CN⁺

cyanamide, amine protonated

525

CH₂CHNH

vinylazine

²A^"

CS cis

526

CH₂CHNH

vinylazine

²A^"

CS trans

527

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

528

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

529

CH₃CH₂NH₂

Ethylamine

530

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

531

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

532

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

533

Li₂O

dilithium oxide

¹Σ_g

D_∞h

534

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

535

Li₂S

dilithium sulfide

¹A₁

C_2v

536

Na₂S

Sodium sulfide

537

Na₂S

Sodium sulfide

538

LiO₂

Lithium dioxide

539

NaO₂

Sodium superoxide

540

CCO

Dicarbon monoxide

³Σ

C_∞v

541

CCO

Dicarbon monoxide

¹Π

C_∞v

542

NCO

isocyanato radical

²Π

C_∞v

543

N₂O

Nitrous oxide

¹Σ

C_∞v

544

N₂O^-

Nitrous oxide anion

²A^'

C_s

545

OCS

Carbonyl sulfide

¹Σ

C_∞v

546

CS₂

Carbon disulfide

¹Σ_g

D_∞h

547

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

548

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

549

OCSe

Carbonyl selenide

¹Σ

C_∞v

550

SCSe

Carbon sulfide selenide

551

CSe₂

Carbon diselenide

¹A₁

D_∞h

552

NO₂

Nitrogen dioxide

²A₁

C_2v

553

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

554

NSO

sulfinyl amidogen

555

SNO

Nitrogen oxide sulfide

556

O₃

Ozone

¹A₁

C_s

557

SO₂

Sulfur dioxide

¹A₁

C_2v

558

SSO

Disulfur monoxide

¹A^'

C_s

559

S₃

Sulfur trimer

¹A₁

C_2v

560

S₃

Sulfur trimer

561

S₃⁺

Sulfur trimer cation

²B₂

C_2v

562

SeO₂

Selenium dioxide

¹A₁

C_2v

563

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

564

HCCO

ketenyl radical

²Π

C_∞v

565

HCCO

ketenyl radical

²A^"

C_s

566

HCNO

fulminic acid

¹Σ

C_∞v

567

HCNO

fulminic acid

¹A^'

C_s

568

HNCS

Isothiocyanic acid

569

HSCN

thiocyanic acid

¹A^'

C_s

570

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

571

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

572

HOCO

Hydrocarboxyl radical

¹A^'

cis

573

HOCO

Hydrocarboxyl radical

¹A^'

trans

574

O₃H⁺

protonated ozone

¹A^'

C_s

575

O₃H⁺

protonated ozone

576

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

577

C₂H₂O

Oxirene

¹A₁

C_2v

578

CH₂CO

Ketene

¹A₁

C_2v

579

CH₂CS

Thioketene

580

Be(OH)₂

Beryllium hydroxide

581

NH₂NO

Nitrosamide

¹A

C₁

582

H₂COO

Dioxymethyl radical

²A^'

C_s

583

H₂COO⁺

dioxymethyl cation

²A^'

C_s

584

HCOOH

Formic acid

¹A^'

C_s

585

HCOOH

Formic acid

586

HSSSH

trisulfane

¹A^'

C_s

587

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

588

BH₃CO

Borane carbonyl

¹A₁

C_3v

589

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

590

CH₂COH⁺

ketene, protonated

591

CH₂NOH

formaldoxime

¹A^'

C_s

592

CH₃NO

nitrosomethane

¹A^'

C_s

593

CNOH₃

1,2-oxaziridine

¹A

C₁

594

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

595

CHSNH₂

thioformamide

596

NHCHSH

Methanimidothioic acid

597

C₂H₄O

Ethylene oxide

¹A₁

C_2v

598

C₂H₄O⁺

ethylene oxide cation

599

CH₃CHO

Acetaldehyde

¹A^'

C_s

600

CH₃CHO⁺

acetaldehyde cation

601

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

602

C₂H₄S

Thiirane

¹A₁

C_2v

603

CH₂CHSH

Ethenethiol

604

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

605

NH₂CHOH⁺

Formamide, O-protonated

606

CH₃SSH

Hydrogen methyl disulfide

607

HSCH₂SH

Methanedithiol

608

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

609

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

610

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

611

NH₂CH₂OH

aminomethanol

612

CH₃CH₂SH

ethanethiol

¹A^'

C_s

613

CH₃CH₂SH

ethanethiol

¹A

C₁

614

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

615

CH₃SCH₃⁺

dimethyl sulfide cation

616

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

617

CuF₂

Copper difluoride

²Π_g

D_∞h

618

CNF

iso cyanogen fluoride

¹Σ

C_∞v

619

BrCN

Cyanogen bromide

¹Σ

C_∞v

620

FBO

Boron monofluoride monoxide

621

BeBr₂

Beryllium bromide

622

FCO

Carbonyl fluoride

²A^'

C_s

623

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

624

ClCO

carbonyl monochloride

²A^'

C_s

625

BF₂

Boron difluoride radical

²A₁

C_2v

626

FNO

Nitrosyl fluoride

¹A^'

C_s

627

ClNO

Nitrosyl chloride

¹A^'

C_s

628

FNS

Thionitrosyl fluoride

¹A^'

C_s

629

FSN

Thiazyl fluoride

¹A^'

C_s

630

OPCl

Phosphorus oxychloride

631

CF₂

Difluoromethylene

¹A₁

D_∞h

632

CFCl

chlorofluoromethylene

¹A^'

C_s

633

SiF₂

Silicon difluoride

¹A₁

C_2v

634

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

635

GeCl₂

Germanium dichloride

¹A₁

C_2v

636

CBr₂

dibromomethylene

¹A₁

C_2v

637

CBr₂

dibromomethylene

³B₁

C_2v

638

FOO⁺

Fluorine dioxide cation

639

OClO

Chlorine dioxide

²B₁

D_∞h

640

OClO^-

Chlorine dioxide anion

¹A^'

C_s

641

ClSO

Sulfur chloride oxide

²A^"

C_s

642

BrOO

Bromine dioxide

643

OBrO

Bromine dioxide radical

²B₁

C_2v

644

PF₂

Phosphorus difluoride

645

PF₂⁺

Phosphorus difluoride cation

646

FClO

chlorosyl fluoride

¹A^'

C_s

647

ClOF

Chlorine hypofluorite

¹A^'

C_s

648

SF₂

sulfur difluoride

¹A₁

C_2v

649

SeF₂

Selenium difluoride

650

SeCl₂

Selenium Dichloride

651

SBr₂

Sulfur dibromide

652

SeBr₂

Selenium dibromide

653

Br₃^-

tribromide anion

654

SFCl

Sulfur chloride fluoride

655

HCCF

Fluoroacetylene

¹Σ

C_∞v

656

HCCCl

Chloroacetylene

¹Σ

C_∞v

657

HCCBr

bromoacetylene

¹Σ

C_∞v

658

HFCO⁺

formyl fluoride cation

²A^'

C_s

659

CHCl₂

dichloromethyl radical

²B₁

C_2v

660

CHCl₂

dichloromethyl radical

²A^'

C_s

661

CHF₂

difluoromethyl radical

²A

C_s

662

CHF₂⁺

difluoromethyl cation

663

CHFCl

Chlorofluoromethyl radical

664

CHFCl⁺

Chlorofluoromethyl cation

665

CHCl₂⁺

dichloromethyl cation

666

CHBr₂

dibromomethyl radical

667

NHF₂

difluoramine

668

NHCl₂

dichloroamine

669

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

670

SiH₂F₂

difluorosilane

671

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

672

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

673

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

674

CH₂Br₂

dibromomethane

¹A₁

C_2v

675

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

676

CH₃MgBr

Methyl Magnesium Bromide

677

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

678

CH₂FOH

fluoromethanol

679

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

680

CHClCH₃

1-chloroethyl radical

²A

C₁

681

C₂H₅Br

Ethyl bromide

¹A^'

C_s

682

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

683

C₄

Carbon tetramer

³Σ_g

D_∞h

684

C₄

Carbon tetramer

685

C₄H₂

Diacetylene

¹Σ_g

D_∞h

686

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

687

C₄H₄

Tetrahedrane

688

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

689

C₄H₈

methylcyclopropane

¹A^'

C_s

690

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

691

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

692

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

693

Li₃N

trilithium nitride

¹A^'

D_3h

694

C₂N₂

Cyanogen

¹Σ_g

D_∞h

695

As₄

Arsenic tetramer

¹A₁

T_d

696

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

697

H₂CNCN

cyanamide, methylene

698

HNCCNH

Ethenediimine

699

CH₃N₃

methyl azide

¹A^'

C_s

700

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

701

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

702

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

703

C₂H₅CN

ethyl cyanide

¹A^'

C_s

704

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

705

H₂NCHCHNH₂

diaminoethylene

706

CH₇N₃

triaminomethane

707

C₄H₈

cyclobutane

¹A₁

D_2d

708

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

709

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

710

N(SiH₃)₃

trisilylamine

711

(CH₃)₃NH⁺

protonated trimethyl amine

712

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

713

C₃O

Tricarbon monoxide

¹Σ

C_∞v

714

ONNO

NO dimer

¹A_g

trans C2H

715

ONNO

NO dimer

¹A₁

cis C2V

716

S₂N₂

Disulfur dinitride

¹A_G

D_2h

717

CS₃^--

Carbonotrithioate

718

NO₃^-

nitrate anion

¹A₁^'

D_3h

719

SO₃

Sulfur trioxide

¹A₁^'

D_3h

720

SO₃^--

Sulfate dianion

721

S₄

Sulfur tetramer

722

S₄

Sulfur tetramer

723

S₄

Sulfur tetramer

724

NH₂NO₂

nitramide

¹A^'

C_s

725

C₃H₂O

Propadienal

726

C₃H₂O

Propadienal

727

C₂H₂O₂

Ethanedial

¹A_g

C_2h

728

H₂SO₃

Sulfurous acid

¹A^'

C_s

729

CH₃NCO

methylisocyante

730

HOCH₂CN

cyanomethanol

731

CH₃NO₂

Methane, nitro-

¹A^'

C_s

732

NH₂COOH

Carbamic acid

¹A^'

C_s

733

NH₂COOH

Carbamic acid

¹A

C₁

734

H₃AlO₃

Aluminum hydroxide

735

CH₂CHCHO

Acrolein

¹A^'

C_s

736

CH₂CHCHO

Acrolein

737

NH₂CONH₂

Urea

¹A₁

C_2v

738

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

739

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

740

CH₃COCH₂

Acetonyl radical

²A^"

C_s

741

CH₂C(OH)NH₂

1-amino vinyl alchohol

742

CH₃C(OH)=NH

Ethaninidic acid

743

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

744

HCONHCH₃

N-methylformamide

¹A^'

CS cis

745

CH₃CSNH₂

Ethanethioamide

746

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

747

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

748

C₃H₅OH

Cyclopropanol

¹A

C₁

749

C₃H₆O

2-Propen-1-ol

¹A

C₁

750

C₃H₆O

Acetone enol

¹A^'

C_s

751

C₃H₆O

Oxetane

¹A₁

C_2v

752

C₃H₆O

Oxetane

¹A^'

C_s

753

CH₃CH₂CHO

Propanal

¹A^'

C_s

754

C₃H₇OH

1-Propanol

755

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

756

Li₂F₂

Lithium fluoride dimer

757

FNO₂

Nitryl fluoride

¹A₁

C_2v

758

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

759

ClONO

chlorine nitrite

¹A^'

CS cis

760

CF₂O

Carbonic difluoride

¹A₁

C_2v

761

CF₂O⁺

Carbonic difluoride cation

762

BF₃⁺

boron trifluoride cation

763

BClF₂

Chlorodifluoroborane

764

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

765

BCl₃⁺

Boron Trichloride cation

766

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

767

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

768

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

769

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

770

CF₂Cl

difluorochloromethyl radical

771

SiF₃

Silicon trifluoride radical

²A₁

C_3v

772

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

773

CFCl₂

dichlorofluoromethyl radical

774

CBr₃

tribromomethyl radical

775

ClO₂F

Chloryl fluoride

¹A^'

C_s

776

ClOOCl

Dichlorine dioxide

¹A

C₂

777

SSCl₂

Thiothionyl chloride

778

NF₃

Nitrogen trifluoride

¹A₁

C_3v

779

NCl₃

nitrogen trichloride

¹A₁

C_3v

780

AsCl₃

Arsenous trichloride

¹A₁

C_3v

781

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

782

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

783

ClF₃

Chlorine trifluoride

¹A₁

C_2v

784

HClO₃

Chloric Acid

¹A^'

C_s

785

HClO₃

Chloric Acid

¹A

C₁

786

CHF₃

Methane, trifluoro-

¹A₁

C_3v

787

SiHF₃

trifluorosilane

788

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

789

CHFClBr

fluorochlorobromomethane

¹A

C₁

790

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

791

CHBr₂F

dibromofluoromethane

792

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

793

AsF₃H⁺

Arsenic trifluoride, protonated

794

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

795

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

796

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

797

CHBrCHBr

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

798

CHBrCHBr

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

799

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

800

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

801

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

802

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

803

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

804

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

805

CH₂BrCH₂Cl

1-bromo-2-chloroethane

806

CH₂BrCH₂Cl

1-bromo-2-chloroethane

807

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

808

CH₂CHCH₂F

Allyl Fluoride

809

CH₂CHCH₂F

Allyl Fluoride

810

CH₃CHCHF

trans-1-Fluoro-1-propene

811

CH₂FCH₂OH

2-fluoroethanol

812

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

813

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

814

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

815

CH₂FCH₂CH₃

1-Fluoropropane

816

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

817

B₅H₉

pentaborane9

818

C₅H₄

pentatetraene

819

C₅H₆

Propellane

¹A₁

D_3h

820

C₅H₈

Bicyclo[1.1.1]pentane

821

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

822

CH₂N₄

1H-Tetrazole

¹A^'

C_s

823

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

824

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

825

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

826

C₄H₅N

Pyrrole

¹A₁

C_2v

827

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

828

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

829

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

830

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

831

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

832

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

833

B₂O₃

diboron trioxide

834

B₂O₃

diboron trioxide

835

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

836

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

837

CHOOCHO

diformyl ether

838

C₃H₃NS

Thiazole

839

C₄H₄O

Furan

¹A₁

C₂

840

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

841

C₄H₄Se

selenophene

842

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

843

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

844

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

845

CH₂CHSCHCH₂

Divinyl sulfide

846

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

847

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

848

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

849

C₄H₁₀O

Methyl propyl ether

¹A

C₁

850

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

851

C₄H₉SH

1-Butanethiol

852

BrONO₂

Bromine nitrate

¹A^'

C_s

853

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

854

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

855

TiF₄

Titanium tetrafluoride

¹A₁

T_d

856

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

857

GeF₄

Germanium tetrafluoride

¹A₁

T_d

858

CBrCl₂F

bromodichlorofluoromethane

859

CBr₂ClF

dibromochlorofluoromethane

860

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

861

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

862

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

863

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

864

SeF₄

Selenium tetrafluoride

865

SCl₄

Sulfur tetrachloride

866

CH₂ClCCCl

1,3-dichloropropyne

867

CHCl₂CCH

3,3-dichloropropyne

868

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

869

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

870

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

871

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

872

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

873

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

874

C₂H₂N₂O

Furazan

875

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

876

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

877

C₆H₂

hexatriyne

¹Σ_g

D_∞h

878

C₆H₆

Prismane

879

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

880

C₆H₆

Benzvalene

¹A₁

C_2v

881

C₆H₆

Dewar Benzene

882

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

883

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

884

C₆H₈

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

¹A^'

C_2h

885

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

886

C₆H₁₀

3-Hexyne

¹A₁

C_2v

887

C₆H₁₂

hex-1-ene

¹A^'

C_s

888

N₃P₃

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

889

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

890

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

891

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

892

C₃H₂O₃

vinylene carbonate

893

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

894

C₅H₆O

2H-Pyran

895

C₅H₆O

Pentadienal

896

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

897

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

898

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

899

C₅H₈O

Cyclopentanone

¹A

C₂

900

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

901

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

902

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

903

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

904

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

905

C₄F₂

difluorobutadiyne

906

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

907

C₂ClF₃

Ethene, chlorotrifluoro-

908

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

909

CFClCClF

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

¹A_G

C_2h

910

CFClCFCl

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

¹A₁

C_2v

911

C₂Br₄

tetrabromoethene

912

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

913

SiF₅^-

silicon pentafluoride anion

914

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

915

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

916

CHFClCHClF

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

¹A_G

C_i

917

CHFClCHFCl

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

¹A

C₂

918

CHCl₂CHCl₂

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

919

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

920

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

921

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

922

C₄H₈O₂

Butanoic acid

¹A

C₁

923

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

924

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

925

CH(CN)₃

tricyanomethane

926

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

927

C₅H₈O₂

Acetylacetone

¹A

C₂

928

C₇H₁₀

Norbornene

929

F₂CCCF₂

tetrafluoroallene

930

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

931

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

932

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

933

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

934

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

935

S₄N₄

Tetrasulfur tetranitride

936

C₆H₅CHO

benzaldehyde

¹A^'

C_s

937

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

938

C₆H₅NO

nitrosobenzene

¹A^'

C_s

939

C₃F₆

hexafluoropropene

940

C₈H₁₈O

1-Octanol

941

C₁₀H₁₀

bullvalene

942

C₁₂H₈

biphenylene

¹A_g

D_2h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K	Potassium atom	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH^-	lithium hydride anion	lih-
22	NaH	sodium hydride	nah
23	NaH^-	sodium hydride anion	nah-
24	NaH⁺	sodium hydride cation	nah+
25	KH	Potassium hydride	kh
26	KH⁺	Potassium hydrogen cation	kh+
27	CuH	Copper monohydride	cuh
28	Be	Beryllium atom	be
29	Be^-	Beryllium atom anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg	Magnesium atom	mg
32	Mg^-	Magnesium atom anion	mg-
33	Mg⁺	Magnesium atom cation	mg+
34	Ca	Calcium atom	ca
35	Ca^-	Calcium atom anion	ca-
36	Ca⁺	Calcium atom cation	ca+
37	Zn	Zinc atom	zn
38	Zn^-	Zinc atom anion	zn-
39	Zn⁺	Zinc atom cation	zn+
40	BeH^-	berylium monohydride anion	beh-
41	BeH⁺	beryllium monohydride cation	beh+
42	MgH^-	magnesium monohydride anion	mgh-
43	MgH⁺	magnesium monohydride cation	mgh+
44	CaH	Calcium monohydride	cah
45	CaH⁺	Calcium monohydride cation	cah+
46	ZnH	Zinc monohydride	znh
47	BeH₂	beryllium dihydride	beh2
48	CaH₂	Calcium Hydride	cah2
49	ZnH₂	Zinc hydride	znh2
50	B	Boron atom	b
51	B^-	Boron atom anion	b-
52	B⁺	Boron atom cation	b+
53	BH^-	boron monohydride anion	bh-
54	BH⁺	boron monohydride cation	bh+
55	AlH	aluminum monohydride	alh
56	AlH^-	aluminum monohydride anion	alh-
57	AlH⁺	aluminum monohydride cation	alh+
58	BH₂	boron dihydride	bh2
59	BH₂^-	boron dihydride anion	bh2-
60	BH₂⁺	Boron dihydride cation	bh2+
61	AlH₂	aluminum dihydride	alh2
62	AlH₂^-	aluminum dihydride anion	alh2-
63	AlH₂⁺	aluminum dihydride cation	alh2+
64	BH₃	boron trihydride	bh3
65	BH₃^-	boron trihydride anion	bh3-
66	AlH₃⁺	aluminum trihydride cation	alh3+
67	GaH₃	Gallium trihydride	gah3
68	AlH₄^-	Aluminum tetrahydride anion	alh4-
69	C⁺	Carbon atom cation	c+
70	Si	Silicon atom	si
71	Si⁺	Silicon atom cation	si+
72	Ti	Titanium atom	ti
73	Ti^-	Titanium atom anion	ti-
74	Ti⁺	Titanium atom cation	ti+
75	Sn	Tin atom	sn
76	Sn⁺	Tin cation	sn+
77	CH^-	methylidyne anion	ch-
78	CH⁺	Methylidyne cation	ch+
79	SiH^-	silicon monohydride anion	sih-
80	SiH₂	silicon dihydride	sih2
81	SiH₂^-	silicon dihydride anion	sih2-
82	SiH₂⁺	silicon dihydride cation	sih2+
83	GeH₂^-	germylene anion	geh2-
84	SiH₃^-	Silyl anion	sih3-
85	CD₄	methane-d4	cd4
86	CH₂D₂	methane-d2	ch2d2
87	CH₃D	methane-d	ch3d
88	CH₄⁺	Methane cation	ch4+
89	CHD₃	methane-d3	chd3
90	SiH₄⁺	Silane cation	sih4+
91	SnH₄	Stannane	snh4
92	N^-	Nitrogen atom anion	n-
93	N⁺	Nitrogen atom cation	n+
94	P^-	Phosphorus atom anion	p-
95	P⁺	Phosphorus atom cation	p+
96	Sb	Antimony atom	sb
97	NH	Imidogen	nh
98	NH^-	Imidogen anion	nh-
99	NH⁺	imidogen cation	nh+
100	PH^-	phosphorus monohydride anion	ph-
101	PH⁺	phosphorus monohydride cation	ph+
102	AsH⁺	Arsenic monohydride cation	ash+
103	SbH	Antimony monohydride	sbh
104	ND₂	Amidogen-d2	nd2
105	NH₂^-	amino anion	nh2-
106	PH₂	Phosphino radical	ph2
107	PH₂^-	Phosphino anion	ph2-
108	PH₂⁺	Phosphino cation	ph2+
109	AsH₂	Arsenic dihydride	ash2
110	AsH₂⁺	Arsenic dihydride cation	ash2+
111	ND₃	Ammonia-d3	nd3
112	SbH₃	Stibine	sbh3
113	O^-	Oxygen atom anion	o-
114	O⁺	Oxygen atom cation	o+
115	Cr	Chromium atom	cr
116	Te	Tellurium atom	te
117	Te⁺	Tellurium atom cation	te+
118	DO	Hydroxyl-d	od
119	DS	Mercapto-d	ds
120	TeH	Telluryl radical	teh
121	D₂O	Deuterium oxide	d2o
122	D₂S	Hydrogen sulfide-d2	d2s
123	H₂S^-	Hydrogen sulfide anion	h2s-
124	H₂Te	Hydrogen Telluride	h2te
125	Mn	Manganese atom	mn
126	I	Iodine atom	iodine
127	I^-	Iodine atom anion	iodine-
128	I⁺	Iodine atom cation	iodine+
129	DF	Hydrofluoric acid-d	df
130	DCl	Hydrochloric acid-d	dcl
131	HI	Hydrogen iodide	hi
132	HI⁺	Hydrogen iodide cation	hi+
133	H₂F⁺	dihydrogen fluoride cation	h2f+
134	H₂I⁺	Iodonium	h2i+
135	Ne^-	Neon atom anion	ne-
136	Ne⁺	Neon atom cation	ne+
137	Ar	Argon atom	ar
138	Ar^-	Argon atom anion	ar-
139	Ar⁺	Argon atom cation	ar+
140	Fe	Iron atom	fe
141	Xe	Xenon atom	xe
142	NeH⁺	neon hydrogen cation	neh+
143	XeH⁺	Xenon, protonated	xeh+
144	Co	Cobalt atom	cobalt
145	Ni	Nickel atom	ni
146	Li₂	Lithium diatomic	li2
147	Li₂^-	lithium diatomic anion	li2-
148	Li₂⁺	lithium diatomic cation	li2+
149	NaLi^-	lithium sodium anion	lina-
150	NaLi⁺	lithium sodium cation	lina+
151	LiK	Lithium Potassium	lik
152	NaK	Sodium Potassium	nak
153	NaK⁺	Sodium Potassium diatomic cation	nak+
154	K₂	Potassium diatomic	k2
155	Cu₂	Copper diatomic	cu2
156	LiBe	Lithium Beryllium	libe
157	LiMg	Lithium magnesium	limg
158	NaBe	Sodium Beryllium	nabe
159	NaMg	Sodium Magnesium	namg
160	Be₂	Beryllium diatomic	be2
161	Be₂^-	Beryllium diatomic anion	be2-
162	Be₂⁺	Beryllium diatomic cation	be2+
163	Mg₂	Magnesium diatomic	mg2
164	Mg₂^-	magnesium diatomic anion	mg2-
165	Mg₂⁺	magnesium diatomic cation	mg2+
166	Ca₂	Calcium diatomic	ca2
167	B₂	Boron diatomic	b2
168	B₂^-	Boron diatomic anion	b2-
169	Al₂	Aluminum diatomic	al2
170	Al₂^-	aluminum diatomic anion	al2-
171	Al₂⁺	aluminum diatomic cation	al2+
172	LiBH₄	Lithium borohydride	libh4
173	Al₂H₆	dialane	al2h6
174	LiC	Lithium Carbide	lic
175	CaC	Calcium monocarbide	cac
176	BC	boron monocarbide	bc
177	BC^-	boron monocarbide anion	bc-
178	BC⁺	boron monocarbide cation	bc+
179	C₂^-	carbon diatomic anion	c2-
180	SiC	silicon monocarbide	sic
181	SiC^-	silicon monocarbide anion	sic-
182	SiC⁺	silicon monocarbide cation	sic+
183	Si₂	Silicon diatomic	si2
184	Si₂^-	silcon diatomic anion	si2-
185	Si₂⁺	silcon diatomic cation	si2+
186	Ge₂	Germanium diatomic	ge2
187	C₂H⁺	Ethynyl cation	c2h+
188	ZnCH₂	Zinc methylene	znch2
189	C₂H₂	Acetylene	c2h2
190	CCH₂	vinylidene	vinylidene
191	CuCH₃	monomethyl copper	cuch3
192	ZnCH₃	Zinc monomethyl	znch3
193	C₂H₄	Ethylene	c2h4
194	CH₃CH	methylmethylene	ch3ch
195	CH₂SiH₂	silaethylene	ch2sih2
196	C₂H₅^-	Ethyl anion	c2h5-
197	C₂H₅⁺	Ethyl cation	c2h5+
198	C₂H₆⁺	ethane cation	c2h6+
199	GeH₃CH₃	methyl germane	geh3ch3
200	C₂H₇⁺	Ethane, protonated	c2h7+
201	LiN⁺	Lithium Nitride cation	lin+
202	BeN	Beryllium mononitride	ben
203	BeN^-	Beryllium mononitride anion	ben-
204	BN^-	boron nitride anion	bn-
205	AlN^-	aluminum mononitride anion	aln-
206	AlN⁺	aluminum mononitride cation	aln+
207	GaN	Gallium mononitride	gan
208	BN⁺	boron nitride cation	bn+
209	AlN	Aluminum nitride	aln
210	CN⁺	Cyano cation	cn+
211	CP	Carbon monophosphide	cp
212	CP^-	carbon monophosphide anion	cp-
213	CP⁺	carbon monophosphide cation	cp+
214	SiN	Silicon nitride	sin
215	SiN^-	silicon mononitride anion	sin-
216	SiN⁺	silicon mononitride cation	sin+
217	SiP^-	Silicon monophosphide anion	sip-
218	SiP⁺	Silicon monophosphide cation	sip+
219	TiN	Titanium mononitride	tin
220	PN^-	phosphorus nitride anion	pn-
221	PN⁺	phosphorus nitride cation	pn+
222	P₂	Phosphorus diatomic	p2
223	P₂^-	phosphorus diatomic anion	p2-
224	P₂⁺	phosphorus diatomic cation	p2+
225	AsN	Arsenic mononitride	asn
226	AsP	Arsenic monophosphide	asp
227	SbN	Antimony nitride	sbn
228	As₂	Arsenic diatomic	as2
229	HNB	hydrogen nitrogen boron	hnb
230	HNC	hydrogen isocyanide	hnc
231	HCN^-	Hydrogen cyanide anion	hcn-
232	HCP	Phosphaethyne	hcp
233	NNH	Dinitrogen monohydride	nnh
234	HPO	Hydrogen phosphorus oxide	hpo
235	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
236	CNH₂	Aminomethylidyne radical	cnh2
237	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
238	H₂CN	Dihydrogen cyanide radical	h2cn
239	H₂CN⁺	hydrocyanonium cation	h2cn+
240	HCNH	methyleneazane	hcnh
241	HCNH⁺	N-protonated HCN	hcnh+
242	CH₂PH	Phosphaethene	ch3p
243	P₂H₄	Diphosphine	p2h4
244	CH₃PH₂	Methyl phosphine	ch3ph2
245	CH₃NH₃⁺	protonated methylamine	ch3nh3+
246	NH₃NH₃	Ammonia Dimer	nh3nh3
247	LiO^-	lithium oxide anion	lio-
248	LiO⁺	lithium oxide cation	lio+
249	NaO^-	sodium oxide anion	nao-
250	NaO⁺	sodium oxide cation	nao+
251	KO	Potassium monoxide	ko
252	KO⁺	Potassium monoxide cation	ko+
253	CuO	Copper Monoxide	cuo
254	BeO	beryllium oxide	beo
255	BeO^-	Beryllium monoxide anion	beo-
256	BeO⁺	Beryllium monoxide cation	beo+
257	BeS	beryllium sulfide	bes
258	MgO	magnesium oxide	mgo
259	MgO^-	magnesium oxide anion	mgo-
260	MgO⁺	magnesium oxide cation	mgo+
261	CaO	Calcium monoxide	cao
262	MgS	magnesium sulfide	mgs
263	MgS^-	magnesium sulfide anion	mgs-
264	MgS⁺	magnesium sulfide cation	mgs+
265	CaS	Calcium sulfide	cas
266	ZnO	zinc monoxide	zno
267	ZnS	Zinc sulfide	zns
268	BeS^-	Beryllium monosulfide anion	bes-
269	BeS⁺	Beryllium monosulfide cation	bes+
270	BO^-	boron monoxide anion	bo-
271	AlO	Aluminum monoxide	alo
272	AlO^-	Aluminum monoxide anion	alo-
273	AlO⁺	aluminum monoxide cation	alo+
274	BS	boron sulfide	bs
275	BS^-	boron monosulfide anion	bs-
276	BS⁺	boron monosulfide cation	bs+
277	AlS	Aluminum sulfide	als
278	AlS^-	aluminum monosulfide anion	als-
279	AlS⁺	aluminum monosulfide cation	als+
280	BO⁺	boron monoxide cation	bo+
281	CS	carbon monosulfide	cs
282	CS^-	carbon monosulfide anion	cs-
283	CS⁺	carbon monosulfide cation	cs+
284	SiO^-	silicon monoxide anion	sio-
285	SiO⁺	silicon monoxide cation	sio+
286	SiS^-	silicon monosulfide anion	sis-
287	SiS⁺	silicon monosulfide cation	sis+
288	CSe^-	Carbon monoselenide anion	cse-
289	CSe⁺	Carbon monoselenide cation	cse+
290	NS^-	nitrogen sulfide anion	ns-
291	NS⁺	nitrogen sulfide cation	ns+
292	PO^-	phosphorus monoxide anion	po-
293	PO⁺	phosphorus monoxide cation	po+
294	PS^-	phosphorus monosulfide anion	ps-
295	PS⁺	phosphorus monosulfide cation	ps+
296	AsO	Arsenic monoxide	aso
297	O₂⁺	diatomic oxygen cation	o2+
298	SO^-	sulfur monoxide anion	so-
299	S₂^-	sulfur diatomic anion	s2-
300	S₂⁺	sulfur diatomic cation	s2+
301	SeO^-	selenium monoxide anion	seo-
302	SeO⁺	selenium monoxide cation	seo+
303	SeS	Selenium monosulfide	ses
304	SeS^-	selenium monosulfide anion	ses-
305	SeS⁺	selenium monosulfide cation	ses+
306	TeO	Tellurium monoxide	teo
307	Se₂^-	selenium diatomic anion	se2-
308	Se₂⁺	selenium diatomic cation	se2+
309	Te₂	Tellurium diatomic	te2
310	NaOH	sodium hydroxide	naoh
311	KOH	Potassium hydroxide	koh
312	MgOH	magnesium hydroxide	mgoh
313	CaOH	Calcium monohydroxide	caoh
314	HCS	Thioformyl radical	hcs
315	HCS^-	Thioformyl anion	hcs-
316	HCS⁺	Thioformyl cation	hcs+
317	HNO^-	Nitrosyl hydride anion	hno-
318	HNS	Sulfur imide	hns
319	HNS^-	Sulfur imide anion	hns-
320	HO₂^-	Hydroperoxy anion	ho2-
321	HS₂	Thiosulfeno radical	hs2
322	H₂CO	Formaldehyde	h2co
323	HOCH	hydroxycarbene	hoch
324	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
325	CH₃O	Methoxy radical	ch3o
326	CH₃S	thiomethoxy	ch3s
327	NH₃O	Ammonia Oxide	nh3o
328	H₂POH	Phosphinous acid	h2poh
329	H₃PO	Phosphine oxide	h3po
330	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
331	CH₃SeH	Methane selenol	ch3seh
332	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
333	H₂ONH₃	Water Ammonia Dimer	h2onh3
334	LiCl^-	lithium chloride anion	licl-
335	LiCl⁺	lithium chloride cation	licl+
336	NaF^-	sodium fluoride anion	naf-
337	KF	Potassium Fluoride	kf
338	NaCl^-	sodium chloride anion	nacl-
339	KCl	Potassium Chloride	kcl
340	CuF	Copper monofluoride	cuf
341	LiBr^-	lithium bromide anion	libr-
342	LiBr⁺	lithium bromide cation	libr+
343	CuCl	Copper monochloride	cucl
344	NaBr	Sodium Bromide	nabr
345	NaBr^-	sodium bromide anion	nabr-
346	NaBr⁺	sodium bromide cation	nabr+
347	KBr	Potassium Bromide	kbr
348	LiI	Lithium Iodide	lii
349	NaI	Sodium Iodide	nai
350	KI	Potassium Iodide	ki
351	LiF^-	lithium fluoride anion	lif-
352	BeF	Beryllium monofluoride	bef
353	BeF^-	Beryllium monofluoride anion	bef-
354	BeF⁺	Beryllium monofluoride cation	bef+
355	BeCl	beryllium monochloride	becl
356	MgF	Magnesium monofluoride	mgf
357	MgF^-	magnesium fluoride anion	mgf-
358	CaF	Calcium monofluoride	caf
359	MgCl	magnesium monochloride	mgcl
360	MgCl^-	magnesium monochloride anion	mgcl-
361	MgCl⁺	magnesium monochloride cation	mgcl+
362	CaCl	calcium monochloride	cacl
363	ZnF^-	Zinc monofluoride anion	znf-
364	ZnF⁺	Zinc monofluoride cation	znf+
365	ZnCl	Zinc monochloride	zncl
366	CaBr	Calcium monobromide	cabr
367	BeCl^-	beryllium monochloride anion	becl-
368	BeCl⁺	beryllium monochloride cation	becl+
369	BF^-	Boron monofluoride anion	bf-
370	BF⁺	Boron monofluoride cation	bf+
371	AlF^-	Aluminum monofluoride anion	alf-
372	AlF⁺	Aluminum monofluoride cation	alf+
373	BCl	boron monochloride	bcl
374	BCl^-	boron monochloride anion	bcl-
375	BCl⁺	boron monochloride cation	bcl+
376	AlCl	Aluminum monochloride	alcl
377	AlCl^-	aluminum monochloride anion	alcl-
378	AlCl⁺	aluminum monochloride cation	alcl+
379	BBr	Boron monobromide	bbr
380	AlI	Aluminum monoiodide	ali
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 anion	sif-
387	SiCl^-	silicon monochloride anion	sicl-
388	SiCl⁺	silicon monochloride cation	sicl+
389	NF	nitrogen fluoride	nf
390	NF^-	nitrogen monofluorine anion	nf-
391	NF⁺	nitrogen monofluoirde cation	nf+
392	NCl^-	nitrogen monochloride anion	ncl-
393	NCl⁺	nitrogen monochloride cation	ncl+
394	PF	phosphorus monofluoride	pf
395	PF^-	phosphorus monofluoride anion	pf-
396	PF⁺	phosphorus monofluoride cation	pf+
397	PCl	phosphorus chloride	pcl
398	PCl^-	phosphorus monochloride anion	pcl-
399	PCl⁺	phosphorus monochloride cation	pcl+
400	NBr	nitrogen monobromide	nbr
401	SbF	Antimony monofluoride	sbf
402	SbCl	Antimony monochloride	sbcl
403	FO^-	flourine oxide anion	fo-
404	FO⁺	fluorine monoxide cation	fo+
405	ClO^-	chlorine monoxide anion	clo-
406	SF^-	sulfur monofluoride anion	sf-
407	SCl^-	sulfur monochloride anion	scl-
408	BrO^-	Bromine monoxide anion	bro-
409	IO	Iodine monoxide	io
410	ClF^-	clorine monofluoride anion	clf-
411	Cl₂^-	chlorine diatomic anion	cl2-
412	BrF^-	bromine fluoride anion	brf-
413	BrF⁺	bromine fluoride cation	brf+
414	BrCl^-	bromine chloride anion	brcl-
415	BrCl⁺	bromine chloride cation	brcl+
416	IF	Iodine monofluoride	if
417	ICl	Iodine monochloride	icl
418	IBr	Iodine monobromide	ibr
419	I₂	Iodine diatomic	i2
420	I₂⁺	Iodine diatomic cation	i2+
421	HCCl	Chloromethylene	hccl
422	CHBr	bromomethylene	chbr
423	DOCl	Hypochlorous acid-d	docl
424	HOBr	Hypobromous acid	hobr
425	HOBr⁺	Hypobromous acid cation	hobr+
426	HOI	Hypoiodous acid	hoi
427	FHF	Hydrogen difluoride	fhf
428	FHF^-	Hydrogen difluoride anion	fhf-
429	NH₂F	monofluoroamine	nh2f
430	H₂F₂	Hydrogen fluoride dimer	h2f2
431	CD₃F	methylfluoride-d3	cd3f
432	CD₃Cl	methyl chloride d3	cd3cl
433	CH₃I	methyl iodide	ch3i
434	SiH₃I	Silyl Iodide	sih3i
435	Ne₂	Neon diatomic	ne2
436	C₃H₃	Propargyl radical	propargyl
437	C₃H₃^-	Propargyl anion	c3h3-
438	C₃H₃⁺	cyclopropenyl cation	cpr+
439	C₃H₃⁺	Propargyl cation	c3h3+
440	C₃H₅⁺	Allyl cation	allyl+
441	CH₃CHCH	1-propenyl radical	ch3chch
442	Zn(CH₃)₂	dimethyl zinc	dmz
443	C₃H₆	Cyclopropane	c3h6
444	SiH₂(CH₃)₂	dimethylsilane	dms
445	KCN	Potassium cyanide	kcn
446	CN₂	3H-Diazirin-3-ylidene	cn2
447	NCN	Cyanoimidogen	ncn
448	N₃^-	azide anion	n3-
449	HCNN	diazomethyl radical	hcnn
450	CH₂N₂	diazirine	ch2n2
451	CH₂NN	diazomethane	ch2nn
452	CH₃CN⁺	Acetonitrile cation	ch3cn+
453	CH₃NC	methyl isocyanide	ch3nc
454	CH₃CHN	methylmethaniminyl radical	ch3chn
455	NHCHNH₂	aminomethanimine	cn2h4
456	C₂H₅N	Aziridine	c2h5n
457	CH₂CHNH₂	aminoethene	aminoethene
458	CH₂NCH₃	N-methylmethanimine	nmm
459	CH₃CHNH	ethanimine	ethanimine
460	NH₂BHNH₂	diaminoborane	nh2bhnh2
461	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
462	CH₃NHCH₃	Dimethylamine	ch3nhch3
463	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
464	Li₂O⁺	dilithium oxide cation	li2o+
465	CNO^-	fulminate	cno-
466	NCO^-	cyanate	nco-
467	SCN	thiocyanato radical	scn
468	SCN^-	thiocyanide anion	scn-
469	BO₂	Boron dioxide	bo2
470	BO₂^-	Boron dioxide anion	bo2-
471	BO₂⁺	Boron dioxide cation	bo2+
472	N₂O⁺	Nitrous oxide cation	n2o+
473	NNS	Nitrogen sulfide	nns
474	PPO	Phosphorus oxide phosphide	ppo
475	CO₂	Carbon dioxide	co2
476	CO₂^-	Carbon dioxide anion	co2-
477	CO₂⁺	Carbon dioxide cation	co2+
478	OCS⁺	Carbonyl sulfide cation	cos+
479	SiO₂	silicon dioxide	sio2
480	CS₂^-	Carbon disulfide anion	cs2-
481	CS₂⁺	Carbon disulfide cation	cs2+
482	GeS₂	Germanium disulfide	ges2
483	SCTe	Carbon sulfide Telluride	scte
484	NO₂^-	Nitrogen dioxide anion	no2-
485	PO₂	Phosphorus dioxide	po2
486	PO₂^-	Phosphorus dioxide anion	po2-
487	PO₂⁺	Phosphorus dioxide cation	po2+
488	AsO₂	Aresenic dioxide	aso2
489	O₃^-	Ozone anion	o3-
490	O₃⁺	Ozone cation	o3+
491	SO₂^-	Sulfur dioxide anion	so2-
492	SO₂⁺	Sulfur dioxide cation	so2+
493	S₃^-	Sulfur trimer anion	s3-
494	TeO₂	Tellurium Dioxide	teo2
495	CS₂H⁺	Carbon disulfide, protonated	cs2h+
496	HNCO	Isocyanic acid	hnco
497	HOCN	cyanic acid	hocn
498	HCO₂^-	formate anion	hco2-
499	HNNO	nitrosoazane	hnno
500	HCOO	formate neutral radical	hcoo

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

100

PH^-

phosphorus monohydride anion

ph-

101

PH⁺

phosphorus monohydride cation

ph+

102

AsH⁺

Arsenic monohydride cation

ash+

103

SbH

Antimony monohydride

sbh

104

ND₂

Amidogen-d2

nd2

105

NH₂^-

amino anion

nh2-

106

PH₂

Phosphino radical

ph2

107

PH₂^-

Phosphino anion

ph2-

108

PH₂⁺

Phosphino cation

ph2+

109

AsH₂

Arsenic dihydride

ash2

110

AsH₂⁺

Arsenic dihydride cation

ash2+

111

ND₃

Ammonia-d3

nd3

112

SbH₃

Stibine

sbh3

113

O^-

Oxygen atom anion

114

O⁺

Oxygen atom cation

115

Chromium atom

116

Tellurium atom

117

Te⁺

Tellurium atom cation

te+

118

Hydroxyl-d

119

Mercapto-d

120

TeH

Telluryl radical

teh

121

D₂O

Deuterium oxide

d2o

122

D₂S

Hydrogen sulfide-d2

d2s

123

H₂S^-

Hydrogen sulfide anion

h2s-

124

H₂Te

Hydrogen Telluride

h2te

125

Manganese atom

126

Iodine atom

iodine

127

I^-

Iodine atom anion

iodine-

128

I⁺

Iodine atom cation

iodine+

129

Hydrofluoric acid-d

130

DCl

Hydrochloric acid-d

dcl

131

Hydrogen iodide

132

HI⁺

Hydrogen iodide cation

hi+

133

H₂F⁺

dihydrogen fluoride cation

h2f+

134

H₂I⁺

Iodonium

h2i+

135

Ne^-

Neon atom anion

ne-

136

Ne⁺

Neon atom cation

ne+

137

Argon atom

138

Ar^-

Argon atom anion

ar-

139

Ar⁺

Argon atom cation

ar+

140

Iron atom

141

Xenon atom

142

NeH⁺

neon hydrogen cation

neh+

143

XeH⁺

Xenon, protonated

xeh+

144

Cobalt atom

cobalt

145

Nickel atom

146

Li₂

Lithium diatomic

li2

147

Li₂^-

lithium diatomic anion

li2-

148

Li₂⁺

lithium diatomic cation

li2+

149

NaLi^-

lithium sodium anion

lina-

150

NaLi⁺

lithium sodium cation

lina+

151

LiK

Lithium Potassium

lik

152

NaK

Sodium Potassium

nak

153

NaK⁺

Sodium Potassium diatomic cation

nak+

154

K₂

Potassium diatomic

155

Cu₂

Copper diatomic

cu2

156

LiBe

Lithium Beryllium

libe

157

LiMg

Lithium magnesium

limg

158

NaBe

Sodium Beryllium

nabe

159

NaMg

Sodium Magnesium

namg

160

Be₂

Beryllium diatomic

be2

161

Be₂^-

Beryllium diatomic anion

be2-

162

Be₂⁺

Beryllium diatomic cation

be2+

163

Mg₂

Magnesium diatomic

mg2

164

Mg₂^-

magnesium diatomic anion

mg2-

165

Mg₂⁺

magnesium diatomic cation

mg2+

166

Ca₂

Calcium diatomic

ca2

167

B₂

Boron diatomic

168

B₂^-

Boron diatomic anion

b2-

169

Al₂

Aluminum diatomic

al2

170

Al₂^-

aluminum diatomic anion

al2-

171

Al₂⁺

aluminum diatomic cation

al2+

172

LiBH₄

Lithium borohydride

libh4

173

Al₂H₆

dialane

al2h6

174

LiC

Lithium Carbide

lic

175

CaC

Calcium monocarbide

cac

176

boron monocarbide

177

BC^-

boron monocarbide anion

bc-

178

BC⁺

boron monocarbide cation

bc+

179

C₂^-

carbon diatomic anion

c2-

180

SiC

silicon monocarbide

sic

181

SiC^-

silicon monocarbide anion

sic-

182

SiC⁺

silicon monocarbide cation

sic+

183

Si₂

Silicon diatomic

si2

184

Si₂^-

silcon diatomic anion

si2-

185

Si₂⁺

silcon diatomic cation

si2+

186

Ge₂

Germanium diatomic

ge2

187

C₂H⁺

Ethynyl cation

c2h+

188

ZnCH₂

Zinc methylene

znch2

189

C₂H₂

Acetylene

c2h2

190

CCH₂

vinylidene

191

CuCH₃

monomethyl copper

cuch3

192

ZnCH₃

Zinc monomethyl

znch3

193

C₂H₄

Ethylene

c2h4

194

CH₃CH

methylmethylene

ch3ch

195

CH₂SiH₂

silaethylene

ch2sih2

196

C₂H₅^-

Ethyl anion

c2h5-

197

C₂H₅⁺

Ethyl cation

c2h5+

198

C₂H₆⁺

ethane cation

c2h6+

199

GeH₃CH₃

methyl germane

geh3ch3

200

C₂H₇⁺

Ethane, protonated

c2h7+

201

LiN⁺

Lithium Nitride cation

lin+

202

BeN

Beryllium mononitride

ben

203

BeN^-

Beryllium mononitride anion

ben-

204

BN^-

boron nitride anion

bn-

205

AlN^-

aluminum mononitride anion

aln-

206

AlN⁺

aluminum mononitride cation

aln+

207

GaN

Gallium mononitride

gan

208

BN⁺

boron nitride cation

bn+

209

AlN

Aluminum nitride

aln

210

CN⁺

Cyano cation

cn+

211

Carbon monophosphide

212

CP^-

carbon monophosphide anion

cp-

213

CP⁺

carbon monophosphide cation

cp+

214

SiN

Silicon nitride

sin

215

SiN^-

silicon mononitride anion

sin-

216

SiN⁺

silicon mononitride cation

sin+

217

SiP^-

Silicon monophosphide anion

sip-

218

SiP⁺

Silicon monophosphide cation

sip+

219

TiN

Titanium mononitride

tin

220

PN^-

phosphorus nitride anion

pn-

221

PN⁺

phosphorus nitride cation

pn+

222

P₂

Phosphorus diatomic

223

P₂^-

phosphorus diatomic anion

p2-

224

P₂⁺

phosphorus diatomic cation

p2+

225

AsN

Arsenic mononitride

asn

226

AsP

Arsenic monophosphide

asp

227

SbN

Antimony nitride

sbn

228

As₂

Arsenic diatomic

as2

229

HNB

hydrogen nitrogen boron

hnb

230

HNC

hydrogen isocyanide

hnc

231

HCN^-

Hydrogen cyanide anion

hcn-

232

HCP

Phosphaethyne

hcp

233

NNH

Dinitrogen monohydride

nnh

234

HPO

Hydrogen phosphorus oxide

hpo

235

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

236

CNH₂

Aminomethylidyne radical

cnh2

237

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

238

H₂CN

Dihydrogen cyanide radical

h2cn

239

H₂CN⁺

hydrocyanonium cation

h2cn+

240

HCNH

methyleneazane

hcnh

241

HCNH⁺

N-protonated HCN

hcnh+

242

CH₂PH

Phosphaethene

ch3p

243

P₂H₄

Diphosphine

p2h4

244

CH₃PH₂

Methyl phosphine

ch3ph2

245

CH₃NH₃⁺

protonated methylamine

ch3nh3+

246

NH₃NH₃

Ammonia Dimer

nh3nh3

247

LiO^-

lithium oxide anion

lio-

248

LiO⁺

lithium oxide cation

lio+

249

NaO^-

sodium oxide anion

nao-

250

NaO⁺

sodium oxide cation

nao+

251

Potassium monoxide

252

KO⁺

Potassium monoxide cation

ko+

253

CuO

Copper Monoxide

cuo

254

BeO

beryllium oxide

beo

255

BeO^-

Beryllium monoxide anion

beo-

256

BeO⁺

Beryllium monoxide cation

beo+

257

BeS

beryllium sulfide

bes

258

MgO

magnesium oxide

mgo

259

MgO^-

magnesium oxide anion

mgo-

260

MgO⁺

magnesium oxide cation

mgo+

261

CaO

Calcium monoxide

cao

262

MgS

magnesium sulfide

mgs

263

MgS^-

magnesium sulfide anion

mgs-

264

MgS⁺

magnesium sulfide cation

mgs+

265

CaS

Calcium sulfide

cas

266

ZnO

zinc monoxide

zno

267

ZnS

Zinc sulfide

zns

268

BeS^-

Beryllium monosulfide anion

bes-

269

BeS⁺

Beryllium monosulfide cation

bes+

270

BO^-

boron monoxide anion

bo-

271

AlO

Aluminum monoxide

alo

272

AlO^-

Aluminum monoxide anion

alo-

273

AlO⁺

aluminum monoxide cation

alo+

274

boron sulfide

275

BS^-

boron monosulfide anion

bs-

276

BS⁺

boron monosulfide cation

bs+

277

AlS

Aluminum sulfide

als

278

AlS^-

aluminum monosulfide anion

als-

279

AlS⁺

aluminum monosulfide cation

als+

280

BO⁺

boron monoxide cation

bo+

281

carbon monosulfide

282

CS^-

carbon monosulfide anion

cs-

283

CS⁺

carbon monosulfide cation

cs+

284

SiO^-

silicon monoxide anion

sio-

285

SiO⁺

silicon monoxide cation

sio+

286

SiS^-

silicon monosulfide anion

sis-

287

SiS⁺

silicon monosulfide cation

sis+

288

CSe^-

Carbon monoselenide anion

cse-

289

CSe⁺

Carbon monoselenide cation

cse+

290

NS^-

nitrogen sulfide anion

ns-

291

NS⁺

nitrogen sulfide cation

ns+

292

PO^-

phosphorus monoxide anion

po-

293

PO⁺

phosphorus monoxide cation

po+

294

PS^-

phosphorus monosulfide anion

ps-

295

PS⁺

phosphorus monosulfide cation

ps+

296

AsO

Arsenic monoxide

aso

297

O₂⁺

diatomic oxygen cation

o2+

298

SO^-

sulfur monoxide anion

so-

299

S₂^-

sulfur diatomic anion

s2-

300

S₂⁺

sulfur diatomic cation

s2+

301

SeO^-

selenium monoxide anion

seo-

302

SeO⁺

selenium monoxide cation

seo+

303

SeS

Selenium monosulfide

ses

304

SeS^-

selenium monosulfide anion

ses-

305

SeS⁺

selenium monosulfide cation

ses+

306

TeO

Tellurium monoxide

teo

307

Se₂^-

selenium diatomic anion

se2-

308

Se₂⁺

selenium diatomic cation

se2+

309

Te₂

Tellurium diatomic

te2

310

NaOH

sodium hydroxide

naoh

311

KOH

Potassium hydroxide

koh

312

MgOH

magnesium hydroxide

mgoh

313

CaOH

Calcium monohydroxide

caoh

314

HCS

Thioformyl radical

hcs

315

HCS^-

Thioformyl anion

hcs-

316

HCS⁺

Thioformyl cation

hcs+

317

HNO^-

Nitrosyl hydride anion

hno-

318

HNS

Sulfur imide

hns

319

HNS^-

Sulfur imide anion

hns-

320

HO₂^-

Hydroperoxy anion

ho2-

321

HS₂

Thiosulfeno radical

hs2

322

H₂CO

Formaldehyde

h2co

323

HOCH

hydroxycarbene

hoch

324

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

325

CH₃O

Methoxy radical

ch3o

326

CH₃S

thiomethoxy

ch3s

327

NH₃O

Ammonia Oxide

nh3o

328

H₂POH

Phosphinous acid

h2poh

329

H₃PO

Phosphine oxide

h3po

330

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

331

CH₃SeH

Methane selenol

ch3seh

332

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

333

H₂ONH₃

Water Ammonia Dimer

h2onh3

334

LiCl^-

lithium chloride anion

licl-

335

LiCl⁺

lithium chloride cation

licl+

336

NaF^-

sodium fluoride anion

naf-

337

Potassium Fluoride

338

NaCl^-

sodium chloride anion

nacl-

339

KCl

Potassium Chloride

kcl

340

CuF

Copper monofluoride

cuf

341

LiBr^-

lithium bromide anion

libr-

342

LiBr⁺

lithium bromide cation

libr+

343

CuCl

Copper monochloride

cucl

344

NaBr

Sodium Bromide

nabr

345

NaBr^-

sodium bromide anion

nabr-

346

NaBr⁺

sodium bromide cation

nabr+

347

KBr

Potassium Bromide

kbr

348

LiI

Lithium Iodide

lii

349

NaI

Sodium Iodide

nai

350

Potassium Iodide

351

LiF^-

lithium fluoride anion

lif-

352

BeF

Beryllium monofluoride

bef

353

BeF^-

Beryllium monofluoride anion

bef-

354

BeF⁺

Beryllium monofluoride cation

bef+

355

BeCl

beryllium monochloride

becl

356

MgF

Magnesium monofluoride

mgf

357

MgF^-

magnesium fluoride anion

mgf-

358

CaF

Calcium monofluoride

caf

359

MgCl

magnesium monochloride

mgcl

360

MgCl^-

magnesium monochloride anion

mgcl-

361

MgCl⁺

magnesium monochloride cation

mgcl+

362

CaCl

calcium monochloride

cacl

363

ZnF^-

Zinc monofluoride anion

znf-

364

ZnF⁺

Zinc monofluoride cation

znf+

365

ZnCl

Zinc monochloride

zncl

366

CaBr

Calcium monobromide

cabr

367

BeCl^-

beryllium monochloride anion

becl-

368

BeCl⁺

beryllium monochloride cation

becl+

369

BF^-

Boron monofluoride anion

bf-

370

BF⁺

Boron monofluoride cation

bf+

371

AlF^-

Aluminum monofluoride anion

alf-

372

AlF⁺

Aluminum monofluoride cation

alf+

373

BCl

boron monochloride

bcl

374

BCl^-

boron monochloride anion

bcl-

375

BCl⁺

boron monochloride cation

bcl+

376

AlCl

Aluminum monochloride

alcl

377

AlCl^-

aluminum monochloride anion

alcl-

378

AlCl⁺

aluminum monochloride cation

alcl+

379

BBr

Boron monobromide

bbr

380

AlI

Aluminum monoiodide

ali

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 anion

sif-

387

SiCl^-

silicon monochloride anion

sicl-

388

SiCl⁺

silicon monochloride cation

sicl+

389

nitrogen fluoride

390

NF^-

nitrogen monofluorine anion

nf-

391

NF⁺

nitrogen monofluoirde cation

nf+

392

NCl^-

nitrogen monochloride anion

ncl-

393

NCl⁺

nitrogen monochloride cation

ncl+

394

phosphorus monofluoride

395

PF^-

phosphorus monofluoride anion

pf-

396

PF⁺

phosphorus monofluoride cation

pf+

397

PCl

phosphorus chloride

pcl

398

PCl^-

phosphorus monochloride anion

pcl-

399

PCl⁺

phosphorus monochloride cation

pcl+

400

NBr

nitrogen monobromide

nbr

401

SbF

Antimony monofluoride

sbf

402

SbCl

Antimony monochloride

sbcl

403

FO^-

flourine oxide anion

fo-

404

FO⁺

fluorine monoxide cation

fo+

405

ClO^-

chlorine monoxide anion

clo-

406

SF^-

sulfur monofluoride anion

sf-

407

SCl^-

sulfur monochloride anion

scl-

408

BrO^-

Bromine monoxide anion

bro-

409

Iodine monoxide

410

ClF^-

clorine monofluoride anion

clf-

411

Cl₂^-

chlorine diatomic anion

cl2-

412

BrF^-

bromine fluoride anion

brf-

413

BrF⁺

bromine fluoride cation

brf+

414

BrCl^-

bromine chloride anion

brcl-

415

BrCl⁺

bromine chloride cation

brcl+

416

Iodine monofluoride

417

ICl

Iodine monochloride

icl

418

IBr

Iodine monobromide

ibr

419

I₂

Iodine diatomic

420

I₂⁺

Iodine diatomic cation

i2+

421

HCCl

Chloromethylene

hccl

422

CHBr

bromomethylene

chbr

423

DOCl

Hypochlorous acid-d

docl

424

HOBr

Hypobromous acid

hobr

425

HOBr⁺

Hypobromous acid cation

hobr+

426

HOI

Hypoiodous acid

hoi

427

FHF

Hydrogen difluoride

fhf

428

FHF^-

Hydrogen difluoride anion

fhf-

429

NH₂F

monofluoroamine

nh2f

430

H₂F₂

Hydrogen fluoride dimer

h2f2

431

CD₃F

methylfluoride-d3

cd3f

432

CD₃Cl

methyl chloride d3

cd3cl

433

CH₃I

methyl iodide

ch3i

434

SiH₃I

Silyl Iodide

sih3i

435

Ne₂

Neon diatomic

ne2

436

C₃H₃

Propargyl radical

propargyl

437

C₃H₃^-

Propargyl anion

c3h3-

438

C₃H₃⁺

cyclopropenyl cation

cpr+

439

C₃H₃⁺

Propargyl cation

c3h3+

440

C₃H₅⁺

Allyl cation

allyl+

441

CH₃CHCH

1-propenyl radical

ch3chch

442

Zn(CH₃)₂

dimethyl zinc

dmz

443

C₃H₆

Cyclopropane

c3h6

444

SiH₂(CH₃)₂

dimethylsilane

dms

445

KCN

Potassium cyanide

kcn

446

CN₂

3H-Diazirin-3-ylidene

cn2

447

NCN

Cyanoimidogen

ncn

448

N₃^-

azide anion

n3-

449

HCNN

diazomethyl radical

hcnn

450

CH₂N₂

diazirine

ch2n2

451

CH₂NN

diazomethane

ch2nn

452

CH₃CN⁺

Acetonitrile cation

ch3cn+

453

CH₃NC

methyl isocyanide

ch3nc

454

CH₃CHN

methylmethaniminyl radical

ch3chn

455

NHCHNH₂

aminomethanimine

cn2h4

456

C₂H₅N

Aziridine

c2h5n

457

CH₂CHNH₂

aminoethene

458

CH₂NCH₃

N-methylmethanimine

nmm

459

CH₃CHNH

ethanimine

460

NH₂BHNH₂

diaminoborane

nh2bhnh2

461

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

462

CH₃NHCH₃

Dimethylamine

ch3nhch3

463

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

464

Li₂O⁺

dilithium oxide cation

li2o+

465

CNO^-

fulminate

cno-

466

NCO^-

cyanate

nco-

467

SCN

thiocyanato radical

scn

468

SCN^-

thiocyanide anion

scn-

469

BO₂

Boron dioxide

bo2

470

BO₂^-

Boron dioxide anion

bo2-

471

BO₂⁺

Boron dioxide cation

bo2+

472

N₂O⁺

Nitrous oxide cation

n2o+

473

NNS

Nitrogen sulfide

nns

474

PPO

Phosphorus oxide phosphide

ppo

475

CO₂

Carbon dioxide

co2

476

CO₂^-

Carbon dioxide anion

co2-

477

CO₂⁺

Carbon dioxide cation

co2+

478

OCS⁺

Carbonyl sulfide cation

cos+

479

SiO₂

silicon dioxide

sio2

480

CS₂^-

Carbon disulfide anion

cs2-

481

CS₂⁺

Carbon disulfide cation

cs2+

482

GeS₂

Germanium disulfide

ges2

483

SCTe

Carbon sulfide Telluride

scte

484

NO₂^-

Nitrogen dioxide anion

no2-

485

PO₂

Phosphorus dioxide

po2

486

PO₂^-

Phosphorus dioxide anion

po2-

487

PO₂⁺

Phosphorus dioxide cation

po2+

488

AsO₂

Aresenic dioxide

aso2

489

O₃^-

Ozone anion

o3-

490

O₃⁺

Ozone cation

o3+

491

SO₂^-

Sulfur dioxide anion

so2-

492

SO₂⁺

Sulfur dioxide cation

so2+

493

S₃^-

Sulfur trimer anion

s3-

494

TeO₂

Tellurium Dioxide

teo2

495

CS₂H⁺

Carbon disulfide, protonated

cs2h+

496

HNCO

Isocyanic acid

hnco

497

HOCN

cyanic acid

hocn

498

HCO₂^-

formate anion

hco2-

499

HNNO

nitrosoazane

hnno

500

HCOO

formate neutral radical

hcoo

501

HOCO⁺

Hydrocarboxyl cation

hoco+

502

HNO₂

Nitrous acid

hno2

503

HNO₂⁺

nitrous acid cation

hno2+

504

CH₂CO⁺

Ketene cation

ch2co+

505

HCCOH

ethynol

hccoh

506

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

507

CH₂O₂

Dioxirane

diox

508

H₂O₃

Hydrogen trioxide

h2o3

509

NaOCH₃

Sodium methoxide

naoch3

510

CH₂CHO

Vinyloxy radical

ch2cho

511

CH₃CO

Acetyl radical

ch3co

512

CH₃CO^-

Acetyl anion

ch3co-

513

CH₃CO⁺

acetyl cation

ch3co+

514

CHONH₂

formamide

515

CH₂OOH

CH2OOH radical

ch2ooh

516

CH₃OO

methylperoxy radical

ch3oo

517

CH₃OO^-

methylperoxy anion

ch3oo-

518

CH₃OO⁺

methylperoxy cation

ch3oo+

519

CH₂CHOH

ethenol

ch2choh

520

H₂CONH₂⁺

protonated formamide

h2conh2+

521

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

522

CH₂(OH)₂

methanediol

ch2o2h2

523

CH₃OOH

Methyl peroxide

ch3ooh

524

H₂OH₂CO

water formaldehyde dimer

h2oh2co

525

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

526

CH₃CH₂O

Ethoxy radical

ethoxy

527

CH₃OCH₂

methoxymethyl radical

ch3och2

528

CH₃CH₂OH

Ethanol

etoh

529

CH₃OCH₃

Dimethyl ether

meome

530

CH₃OHH₂O

methanol water dimer

ch3ohh2o

531

H₂OCH₃OH

water methanol dimer

h2och3oh

532

ZnF₂

Zinc difluoride

znf2

533

FCN

Cyanogen fluoride

fcn

534

ClCN

chlorocyanogen

clcn

535

ICN

Cyanogen iodide

icn

536

BeF₂

Beryllium fluoride

bef2

537

MgF₂

Magnesium fluoride

mgf2

538

BeCl₂

Beryllium chloride

becl2

539

MgCl₂

Magnesium dichloride

mgcl2

540

CaCl₂

Calcium Chloride

cacl2

541

ZnCl₂

Zinc dichloride

zncl2

542

CaBr₂

Calcium dibromide

cabr2

543

CaF₂

Calcium difluoride

caf2

544

BrNO

Nitrosyl bromide

brno

545

INO

Nitrosyl iodide

ino

546

CF₂^-

Difluoromethylene anion

cf2-

547

CF₂⁺

Difluoromethylene cation

cf2+

548

CCl₂

dichloromethylene

ccl2

549

CCl₂^-

dichloromethylene anion

ccl2-

550

CCl₂⁺

dichloromethylene cation

ccl2+

551

SiCl₂

Dichlorosilylene

sicl2

552

GeF₂

Germanium difluoride

gef2

553

FOO

Dioxygen monofluoride radical

foo

554

ClOO

chloroperoxy radical

cloo

555

ClOO⁺

chloroperoxy cation

cloo+

556

OClO⁺

Chlorine dioxide cation

oclo+

557

ClS₂

Sulfur chloride

cls2

558

NF₂

Difluoroamino radical

nf2

559

NF₂⁺

Difluoroamino cation

nf2+

560

F₂O

Difluorine monoxide

f2o

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

F₃^-

trifluoride anion

f3-

568

Cl₃^-

trichloride anion

cl3-

569

I₃^-

triiodide

i3-

570

HCCF⁺

fluoroacetylene cation

hccf+

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

HOClO

Chlorous acid

hoclo

577

CH₂FCl

fluorochloromethane

ch2fcl

578

CH₂FI

fluoroiodomethane

ch2fi

579

CH₂ClI

chloroiodomethane

ch2cli

580

CH₂BrI

bromoiodomethane

ch2bri

581

CH₂I₂

Diiodomethane

ch2i2

582

CH₂CHF⁺

fluoroethene cation

ch2chf+

583

C₂H₃Cl

Ethene, chloro-

ch2chcl

584

C₂H₃Br

vinyl bromide

c2h3br

585

C₂H₃I

Vinyl iodide

c2h3i

586

CH₃OCl

methyl hypochlorite

ch3ocl

587

C₂H₅F

fluoroethane

c2h5f

588

CH₃CH₂Cl

Ethyl chloride

c2h5cl

589

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

590

C₂H₅I

Ethyl iodide

c2h5i

591

KrF₂

Krypton difluoride

krf2

592

XeF₂

Xenon difluoride

xef2

593

C₄⁺

Carbon tetramer cation

c4+

594

C₂H₃CCH

1-Buten-3-yne

c2h3cch

595

C₄H₄

cyclobutadiene

cbd

596

H₂CCCCH₂

Butatriene

h2cccch2

597

C₄H₆

Cyclobutene

c822355

598

C₄H₆

Methylenecyclopropane

c6142730

599

CH₂CCHCH₃

1,2-Butadiene

butad12

600

CH₂CHCHCH₂

1,3-Butadiene

c106990

601

CH₃CCCH₃

2-Butyne

c503173

602

CH₃CHCHCH₂

methylallyl radical

c4h7

603

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

604

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

605

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

606

B(CH₃)₃

trimethylborane

bme3

607

Al(CH₃)₃

trimethyl aluminum

tma

608

C(CH₃)₃

Tert-butyl radical

tbutyl

609

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

610

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

611

CH₃CH(CH₃)CH₃

Isobutane

isobutane

612

SiH(CH₃)₃

trimethylsilane

trimsi

613

C₂N₂⁺

Cyanogen cation

c2n2+

614

P₄

Phosphorus tetramer

615

HCCCN

Cyanoacetylene

hcccn

616

C₃H₃N

acrylonitrile

ch2chcn

617

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

618

CH₅N₃

Guanidine

guanidine

619

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

620

CH₆N₃⁺

guanidinium

ch6n3+

621

C₃H₇N

Cyclopropylamine

cpram

622

C₃H₇N

Azetidine

azet

623

C₂H₈N₂

Ethylenediamine

ethdiam

624

CH₃NHNHCH₃

dimethyl hydrazine

dmh

625

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

626

N(CH₃)₃

Trimethylamine

trimeam

627

As(CH₃)₃

trimethyl arsine

tmas

628

Li₂O₂

dilithium dioxide

li2o2

629

K₂O₂

dipotassium dioxide

k2o2

630

B₂O₂

Diboron dioxide

b2o2

631

CO₃

Carbon trioxide

co3

632

CO₃^--

carbonate

co3--

633

NO₃

Nitrogen trioxide

no3

634

NO₃⁺

nitrogen trioxide cation

no3+

635

SO₃^-

Sulfur trioxide anion

so3-

636

SO₃⁺

Sulfur trioxide cation

so3+

637

SeO₃

selenium trioxide

seo3

638

TeO₃

Tellurium trioxide

teo3

639

HCO₃^-

bicarbonate anion

hco3-

640

HNO₃

Nitric acid

hno3

641

HSO₃

Hydroxysulfonyl radical

hso3

642

C₂H₂CO

cyclopropenone

c2h2co

643

HCCCHO

2-propynal

hcccho

644

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

645

H₂CO₃

Carbonic acid

h2co3

646

H₂CS₃

thiocarbonic acid

h2cs3

647

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

648

C₂H₃NO

Nitrosoethylene

c2h3no

649

CH₃COO^-

acetate anion

ch3coo-

650

CH₃ONO

Methyl nitrite

ch3ono

651

H₃BO₃

Boric acid

h3bo3

652

H₃CO₃⁺

carbonic acid, protonated

h3co3+

653

C₃H₄O

2-Propyn-1-ol

c107197

654

C₃H₄O

allenol

c9000071

655

C₃H₄O

Cyclopropanone

cpone

656

C₃H₄O

Methylketene

c6004440

657

NH₂CONH₂⁺

Urea cation

urea+

658

NH₂CSNH₂

Thiourea

thiourea

659

C₂H₄O₂

1,3-dioxetane

c2h4o2

660

CH₃COOH

Acetic acid

ch3cooh

661

CH₃OCHO

methyl formate

ch3ocho

662

CHOCH₂OH

hydroxy acetaldehyde

haa

663

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

664

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

665

HCOOHH₂O

Formic acid water dimer

hcoohh2o

666

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

667

CH₃CONH₂

Acetamide

acetamide

668

C₂H₅OO

ethylperoxy radical

c2h5oo

669

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

670

C₃H₆O

Propylene oxide

prox

671

CH₃COCH₃

Acetone

acetone

672

CH₃COCH₃^-

acetone anion

ch3coch3-

673

C₃H₆S

Thietane

thietane

674

C₃H₆S

Thiirane, methyl-

methiirane

675

CH₃CSCH₃

Thioacetone

ch3csch3

676

C₂H₆O₂

1,2-Ethanediol

ethdiol

677

CH₃OOCH₃

dimethylperoxide

dmp

678

CH₃SOCH₃

Dimethyl sulfoxide

dmso

679

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

680

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

681

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

682

HOCH₂CH₂NH₂

monoethanolamine

mea

683

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

684

C₃H₇SH

1-Propanethiol

prsh

685

CH₃CHSHCH₃

2-Propanethiol

isoprsh

686

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

687

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

688

Na₂F₂

Sodium Fluoride Dimer

na2f2

689

Na₂Cl₂

Disodium dichloride

na2cl2

690

C₂F₂

difluoroacetylene

c2f2

691

C₂Cl₂

dichloroacetylene

c2cl2

692

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

693

ClNO₂

Nitryl chloride

clno2

694

BrONO

Bromine nitrite

brono

695

N₂F₂

(Z)-Difluorodiazene

n2f2_z

696

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

697

COFCl

Carbonic chloride fluoride

cofcl

698

CCl₂O

Phosgene

cl2co

699

Cl₂CS

Thiophosgene

cl2cs

700

COBr₂

Carbonic dibromide

cobr2

701

BF₃

Borane, trifluoro-

bf3

702

BF₃^-

Borane, trifluoro- anion

bf3-

703

AlF₃

Aluminum trifluoride

alf3

704

AlF₂Cl

Aluminum chloride difluoride

alclf2

705

ScF₃

Scandium trifluoride

ScF3

706

AlFCl₂

Aluminum dichloride fluoride

alcl2f

707

AlCl₃

Aluminum trichloride

alcl3

708

BBr₃

Boron tribromide

bbr3

709

AlBr₃

Aluminum Bromide

albr3

710

ClO₃

Chlorine trioxide

clo3

711

ClO₃^-

chlorate anion

clo3-

712

BrO₃^-

Bromate anion

bro3-

713

CF₃

Trifluoromethyl radical

cf3

714

CCl₃

Trichloromethyl radical

ccl3

715

CCl₃^-

Trichloromethyl anion

ccl3-

716

CCl₃⁺

Trichloromethyl cation

ccl3+

717

SiCl₃

trichlorosilyl radical

sicl3

718

SiCl₃⁺

trichlorosilyl cation

sicl3+

719

FOOF

Perfluoroperoxide

foof

720

F₂SO

Thionyl Fluoride

f2so

721

FSSF

Difluorodisulfane

fssf

722

S₂F₂

Thio-thionyl fluoride

s2f2

723

SOCl₂

thionyl chloride

socl2

724

SeOCl₂

selenium oxychloride

seocl2

725

NF₃^-

Nitrogen trifluoride anion

nf3-

726

NF₃⁺

Nitrogen trifluoride cation

nf3+

727

PF₃

Phosphorus trifluoride

pf3

728

AsF₃

Arsenic trifluoride

asf3

729

PCl₃

Phosphorus trichloride

pcl3

730

SbF₃

Antimony Trifluoride

sbf3

731

SbCl₃

Antimony Trichloride

sbcl3

732

PBr₃

Phosphorus tribromide

pbr3

733

AsBr₃

Arsenic tribromide

asbr3

734

NI₃

Nitrogen triiodide

ni3

735

PI₃

Phosphorus triiodide

pi3

736

ClSSCl

Disulfur dichloride

s2cl2

737

SF₃

Sulfur trifluoride

sf3

738

BrF₃

Bromine trifluoride

brf3

739

IF₃

iodone trifluoride

if3

740

CHF₂Cl

difluorochloromethane

chf2cl

741

CHFCl₂

fluorodichloromethane

chfcl2

742

CDCl₃

trichloromethane-d

cdcl3

743

CHCl₃

Chloroform

chcl3

744

SiHCl₃

Trichlorosilane

sihcl3

745

CHF₂I

difluoroiodomethane

chf2i

746

CHFClI

fluorochloroiodomethane

chfcli

747

CHCl₂I

dichloroiodomethane

chcl2i

748

CHClBr₂

Methane, dibromochloro-

chclbr2

749

CHBr₃

bromoform

chbr3

750

CHI₃

Iodoform

chi3

751

C₂H₂F₂

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

c2h2f2e

752

C₂H₂F₂

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

c2h2f2z

753

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

754

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

755

CHClCHCl

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

chclchcle

756

CHClCHCl

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

chclchclz

757

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

758

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

759

CH₃COF

Acetyl fluoride

ch3cof

760

CH₂ClCHO

chloroacetaldehyde

ch2clcho

761

CH₃COCl

Acetyl Chloride

ch3cocl

762

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

763

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

764

CH₂CFCH₃

2-fluoropropene

2fpro

765

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

766

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

767

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

768

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

769

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

770

CH₃CH₂CH₂Br

n-propyl bromide

prbr

771

CH₃CHBrCH₃

i-propyl bromide

iprbr

772

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

773

C₅H₅

cyclopentadienyl radical

c5h5

774

C₅H₅^-

cylopentadienyl anion

c5h5-

775

C₅H₆

1,3-Cyclopentadiene

c542927

776

C₅H₆

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

c78808

777

C₅H₆

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

c2004695

778

C₅H₆

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

c1574409

779

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

780

C₅H₆

Cyclopropylacetylene

c6746947

781

C₅H₇

1,3-pentadienyl radical

pdyl

782

C₅H₇

cyclopentenyl radical

cpyl

783

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

784

C₅H₈

1,2-Pentadiene

c591957

785

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

786

C₅H₈

1,3-Pentadiene, (E)-

c2004708

787

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

788

C₅H₈

1,4-Pentadiene

c591935

789

C₅H₈

1-pentyne

a1pentyne

790

C₅H₈

2,3-Pentadiene

c591968

791

C₅H₈

Cyclobutane, methylene-

c1120565

792

C₅H₈

Cyclopentene

c142290

793

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

794

C₅H₁₀

1-Butene, 2-methyl-

c563462

795

C₅H₁₀

2-Butene, 2-methyl-

c513359

796

C₅H₁₀

2-Pentene, (E)-

c646048

797

C₅H₁₀

2-Pentene, (Z)-

c627203

798

C₅H₁₀

Cyclopentane

c287923

799

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

800

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

801

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

802

C₅H₁₂

Butane, 2-methyl-

buta2

803

C₅H₁₂

Pentane

pentane

804

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

805

Si(CH₃)₄

tetramethylsilane

tms

806

N₂O₃

Dinitrogen trioxide

n2o3

807

C₃H₂N₂

Malononitrile

c3h2n2

808

C₃H₃N₂

imidazolyl radical

809

C₃H₃N₂^-

imidizolyl anion

im-

810

C₂H₃N₃

1H-1,2,4-Triazole

c288880

811

C₄H₄N

pyrrolide radical

c4h4n

812

C₄H₄N^-

pyrrolide anion

c4h4n-

813

C₃H₄N₂

1H-Pyrazole

1hpyraz

814

C₄H₅N

(E)-2-Butenenitrile

c627269

815

C₄H₅N

(Z)-2-Butenenitrile

c1190767

816

C₄H₅N

2H-pyrrole

pyrrole2

817

C₄H₅N

3H-pyrrole

pyrrole3

818

C₄H₅N

Cyclopropanecarbonitrile

c5500210

819

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

820

C₃H₆N₂

3-Aminopropionitrile

c151188

821

C₅H₈

Bicyclo[2.1.0]pentane

c185944

822

C₅H₈

Spiropentane

c157404

823

C₄H₉N

Cyclobutylamine

cbam

824

C₄H₉N

Pyrrolidine

pyrrolidine

825

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

826

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

827

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

828

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

829

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

830

NH(C₂H₅)₂

diethylamine

dea

831

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

832

C₃O₂⁺

Carbon suboxide cation

c3o2+

833

CaCO₃

Calcium Carbonate

caco3

834

ONONO

Nitrosyl nitrite

onono

835

PO₄^---

phosphate

po4---

836

SO₄^--

sulfate

so4--

837

HOONO₂

peroxy nitric acid

hoono2

838

HSO₄^-

bisulfate anion

hso4-

839

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

840

C₃H₂O₂

Propiolic acid

c3h2o2

841

CHOCOOH

oxo acetic acid

oaa

842

H₂SO₄

Sulfuric acid

h2so4

843

H₂SeO₄

Selenic acid

h2seo4

844

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

845

CH₃NO₃

Methyl nitrate

ch3no3

846

H₃PO₄

Phosphoric Acid

h3po4

847

C₄H₄O⁺

Furan cation

furan+

848

C₄H₄S

Thiophene

furans

849

C₃H₄O₂

β–Propiolactone

beta

850

C₃H₄O₂

2-Propenoic acid

propenoic2

851

C₃H₄O₂

Methyl glyoxal

megly

852

C₃H₄O₂

propanedial

853

C₃H₄O₂

propenalol

854

HOCHCCHOH

allenediol

aldiol

855

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

856

C₂H₄O₃

trioxolane124

triox

857

HOCH₂COOH

Hydroxyacetic acid

hac

858

CH₂CHCONH₂

Acrylamide

c79061

859

CH₅N₃S

Hydrazinecarbothioamide

c79196

860

H₂NCH₂COOH

Glycine

glycine

861

C₄H₆O

cis-2-butenal

butenal2c

862

C₄H₆O

Cyclobutanone

cbutone

863

C₄H₆O

Furan, 2,3-dihydro-

furan23h

864

C₄H₆O

Furan, 2,5-dihydro-

furan25h

865

CH₂CHOCHCH₂

Vinyl ether

vinylether

866

CHOCHCHCH₃

2-Butenal

butenal2

867

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

868

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

869

C₂H₆N₂O

Urea, methyl-

c598505

870

C₃H₆O₂

1,3-Dioxolane

dioxolane

871

CH₃CH₂COOH

Propanoic Acid

propanoic

872

CH₃COOCH₃

methyl acetate

aame

873

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

874

C₃H₇NO

dimethylformamide

dmf

875

C₃H₇NO

Propanamide

propanam

876

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

877

C₄H₈O

Cyclobutanol

c2919235

878

C₄H₈O

Furan, tetrahydro-

thf

879

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

880

CH₃COCH₂CH₃

2-Butanone

buta2one

881

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

882

CHOCH₂CH₂CH₃

Butanal

butanal

883

C₃H₈O₂

1,3-Propanediol

c504632

884

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

885

C₃H₈O₂

Methane, dimethoxy-

c109875

886

C₃H₈O₂

Propylene glycol

c57556

887

C₃H₈S₂

1,3-Propanedithiol

c109808

888

C₄H₁₀O

1-Butanol

butanol1

889

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

890

C₄H₁₀O

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

butanol2

891

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

892

C₄H₁₀O

Ethoxy ethane

etoet

893

C₄H₁₀O

Propane, 2-methoxy-

c598538

894

C₄H₁₀O⁺

1-Butanol cation

butanol1+

895

C₂H₅SC₂H₅

Diethyl sulfide

etset

896

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

897

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

898

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

899

FNO₃

Fluorine nitrate

fno3

900

ClONO₂

Chlorine nitrate

clono2

901

TiCl₄

Titanium tetrachloride

ticl4

902

ClO₄^-

perchlorate anion

clo4-

903

BF₄^-

tetrafluoroboron anion

bf4-

904

ClFO₃

Perchloryl fluoride

clfo3

905

SO₂F₂

Sulfuryl fluoride

so2f2

906

SO₂Cl₂

Sulfuryl chloride

so2cl2

907

F₃NO

Nitrogen trifluoride oxide

f3no

908

F₃PO

Phosphoryl fluoride

pf3o

909

Cl₃PO

Phosphoryl chloride

pcl3o

910

CF₄

Carbon tetrafluoride

cf4

911

SiF₄

Silicon tetrafluoride

sif4

912

CFCl₃

Trichloromonofluoromethane

cfcl3

913

CCl₄

Carbon tetrachloride

ccl4

914

CCl₄⁺

Carbon tetrachloride cation

ccl4+

915

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

916

SiCl₄

Silane, tetrachloro-

sicl4

917

CF₃I

trifluoroiodomethane

cf3i

918

CBrCl₃

Methane, bromotrichloro-

cbrcl3

919

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

920

GeCl₄

Germanium Tetrachloride

gecl4

921

CCl₃I

trichloroiodomethane

ccl3i

922

CFBr₃

fluorotribromomethane

cfbr3

923

CFClBrI

fluorochlorobromoiodomethane

cfclbri

924

CF₂I₂

difluorodiiodomethane

cf2i2

925

CBr₄

Carbon tetrabromide

cbr4

926

CCl₂I₂

dichlorodiiodomethane

ccl2i2

927

SiBr₄

Silicon tetrabromide

sibr4

928

CBr₃I

tribromoiododmethane

cbr3i

929

GeBr₄

Germanium tetrabromide

gebr4

930

CI₄

tetraiodomethane

ci4

931

SiI₄

silicon tetraiodide

sii4

932

C₂HF₃

Trifluoroethylene

c2hf3

933

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

934

CHClCCl₂

Trichloroethylene

chclccl2

935

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

936

HClO₄

perchloric acid

hclo4

937

HSO₃F

Fluorosulfonic acid

hso3f

938

CF₃OH

trifluoromethanol

cf3oh

939

CHClCCHCl

1,3-dichloroallene

chclcchcl

940

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

941

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

942

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

943

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

944

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

945

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

946

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

947

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

948

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

949

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

950

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

951

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

952

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

953

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

954

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

955

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

956

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

957

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

958

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

959

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

960

CH₃CClCHCH₃

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

bute2cl2e

961

CH₃CClCHCH₃

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

bute2cl2z

962

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

963

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

964

C₄H₉F

1-fluorobutane

butaf1

965

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

966

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

967

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

968

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

969

XeF₄

Xenon tetrafluoride

xef4

970

C₆H₄

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

c6h4e

971

C₆H₄

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

c6h4z

972

C₆H₄

Benzyne

benzyne

973

C₆H₅

phenyl

974

C₆H₅^-

phenyl anion

phenyl-

975

C₆H₆

2,4-Hexadiyne

hexadiyne

976

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

977

C₆H₆

Benzene

benzene

978

C₆H₆

Trimethylenecycopropane

tmcp

979

C₆H₆⁺

Benzene cation

c6h6+

980

C₆H₈

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

c821078

981

C₆H₈

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

hexatri135

982

C₆H₈

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

hetr234c

983

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

984

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

985

C₆H₈

3-Methylenecyclopentene

c930267

986

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

987

C₆H₈

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

c30830207

988

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

989

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

990

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

991

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

992

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

993

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

994

C₆H₁₀

1-Hexyne

hexyne1

995

C₆H₁₀

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

hexdi24ee

996

C₆H₁₀

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

hexdi24ez

997

C₆H₁₀

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

hexdi24zz

998

C₆H₁₀

2-Hexyne

c764352

999

C₆H₁₀

cyclohexene

1000

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1001

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1002

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1003

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1004

C₆H₁₂

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

dmcb12t

1005

C₆H₁₂

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

dmcb13t

1006

C₆H₁₂

(E)-2-Hexene

e2hexene

1007

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1008

C₆H₁₂

(E)-hex-3-ene

e3hexene

1009

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1010

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1011

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1012

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1013

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1014

C₆H₁₂

3-methylenepentane

c760214

1015

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1016

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1017

C₆H₁₂

Cyclohexane

cyclohexane

1018

C₆H₁₂

Cyclopentane, methyl-

c96377

1019

C₆H₁₂

Ethylcyclobutane

c4806615

1020

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1021

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1022

C₆H₁₄

Hexane

hexane

1023

C₆H₁₄

Pentane, 2-methyl-

penta2

1024

C₆H₁₄

Pentane, 3-methyl-

penta3

1025

C₄N₂

2-Butynedinitrile

c4n2

1026

C₂H₂N₄

sym-tetrazine

ttz

1027

C₃H₃N₃

1,3,5-Triazine

triazine135

1028

CH₃N₅

5-Aminotetrazole

c4418615

1029

C₄H₄N₂

1,3-Diazine

diazine13

1030

C₄H₄N₂

Pyrazine

pyrazine

1031

C₄H₄N₂

Pyridazine

pyridazine

1032

C₄H₄N₂

Succinonitrile

c110612

1033

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1034

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1035

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1036

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1037

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1038

C₅H₅N

Pyridine

pyridine

1039

B₃N₃H₆

borazine

1040

C₆H₆

Fulvene

fulvene

1041

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1042

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1043

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1044

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1045

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1046

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1047

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1048

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1049

C₅H₉N

Pentanenitrile

c110598

1050

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1051

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1052

C₅H₁₁N

Cyclopentanamine

cypentam

1053

C₅H₁₁N

Piperidine

piper

1054

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1055

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1056

Li₂CO₃

Lithium Carbonate

li2co3

1057

Na₂CO₃

Sodium Carbonate

na2co3

1058

C₂O₄^--

oxalate anion

c2o4

1059

N₂O₄

Dinitrogen tetroxide

n2o4

1060

C₂H₂O₄

Oxalic Acid

oxalic

1061

C₂H₃NO₃

Oxamic acid

oxamic

1062

C₄H₄O₂

2(5H)-Furanone

furanone

1063

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1064

C₂H₄N₂O₂

Oxalamide

oxalamide

1065

C₂H₄CO₃

Ethylene carbonate

etco3

1066

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1067

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1068

C₂H₄O₄

Formic acid dimer

fadimer

1069

C₄H₅NO

3-Methylisoxazole

isox3m

1070

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1071

C₄H₅NS

4-Methylthiazole

c693958

1072

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1073

C₅H₆O

2-methylfuran

furan2m

1074

C₅H₆O

3-Methylfuran

furan3m

1075

C₅H₆S

Thiophene, 2-methyl-

c554143

1076

C₅H₆S

Thiophene, 3-methyl-

c616444

1077

C₄H₆O₂

2,3-Butanedione

c431038

1078

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1079

C₄H₆O₂

Crotonic Acid

crot

1080

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1081

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1082

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1083

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1084

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1085

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1086

C₄H₆OS

Vinyl sulfoxide

c1115157

1087

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1088

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1089

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1090

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1091

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1092

C₄H₇NO

2-Pyrrolidinone

c616455

1093

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1094

C₄H₇NO

Methacrylamide

c79390

1095

C₄H₇NO

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

c1120645

1096

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1097

C₃H₇ONO

Propyl nitrite

prono

1098

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1099

CH₃CH(NH₂)COOH

Alanine

alanine

1100

CH₃NHCH₂COOH

Sarcosine

sarcosine

1101

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1102

NH₂COOC₂H₅

Urethane

urethane

1103

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1104

C₅H₈O

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

c1487156

1105

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1106

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1107

C₄H₈O₂

1,3-Dioxane

dioxan13

1108

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1109

C₄H₈O₂

1,4-Dioxane

dioxan14

1110

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1111

C₄H₈OS

s-Ethyl thioacetate

c625605

1112

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1113

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1114

C₄H₉NO

Butanamide

c541355

1115

C₄H₉NO

Propanamide, 2-methyl-

c563837

1116

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1117

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1118

C₅H₁₀O

2-Pentanone

mpk

1119

C₅H₁₀O

Cyclopentanol

c96413

1120

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1121

C₅H₁₀O

Pentanal

pal

1122

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1123

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1124

C₅H₁₀S

Cyclopentanethiol

c1679078

1125

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1126

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1127

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1128

C₄H₁₀O₂

1,3-Butanediol

budiol13

1129

C₄H₁₀O₂

1,4-Butanediol

budiol14

1130

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1131

C₄H₁₀OS

Diethyl sulfoxide

c70291

1132

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1133

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1134

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1135

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1136

C₅H₁₂O

1-Pentanol

pentanol1

1137

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1138

C₅H₁₂O

2-Pentanol

peol2

1139

C₅H₁₂O

3-Pentanol

pentan3ol

1140

C₅H₁₂O

Butane, 1-methoxy-

meobu

1141

C₅H₁₂O

Propane, 1-ethoxy-

proet

1142

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1143

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1144

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1145

C₅H₁₂S

1-Pentanethiol

c110667

1146

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1147

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1148

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1149

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1150

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1151

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1152

C₅H₁₂S

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

c6163640

1153

ClCOClCO

Oxalyl chloride

oxcl

1154

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1155

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1156

B₂F₄

Diboron tetrafluoride

b2f4

1157

C₂F₄

Tetrafluoroethylene

c2f4

1158

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1159

C₂FCl₃

fluorotrichloroethene

c2fcl3

1160

C₂Cl₄

Tetrachloroethylene

c2cl4

1161

PF₅

Phosphorus pentafluoride

pf5

1162

AsF₅

Arsenic pentafluoride

asf5

1163

PCl₅

Phosphorus pentachloride

pcl5

1164

SF₅

Sulfur pentafluoride

sf5

1165

SbCl₅

Antimony pentachloride

sbcl5

1166

BrF₅

bromine pentafluoride

brf5

1167

ClF₅

chlorinepentafluoride

clf5

1168

IF₅

pentafluoroiodine

if5

1169

CF₃CHO

trifluoroacetaldehyde

cf3cho

1170

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1171

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1172

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1173

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1174

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1175

CF₃COOH

trifluoroacetic acid

cf3cooh

1176

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1177

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1178

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1179

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1180

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1181

C₄H₈Cl₂

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

c2211678

1182

C₄H₈Cl₂

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

c4028562

1183

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1184

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1185

C₆H₅CH₂

benzyl radical

benzyl

1186

C₆H₅CH₃

toluene

1187

C₇H₈

cycloheptatriene

cht

1188

C₇H₈

Norbornadiene

norbor

1189

C₇H₈

Quadricyclane

qucy

1190

C₇H₁₂

Norbornane

nor

1191

C₇H₁₄

cycloheptane

c7h14

1192

C₇H₁₆

2-methylhexane

2mhex

1193

C₇H₁₆

3-methylhexane

hex3m

1194

C₇H₁₆

heptane

1195

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1196

C₆H₇N

2-Methylpyridine

1197

C₆H₅NH₂

aniline

1198

C₆H₁₃N

2-Methylpiperidine

pip2m

1199

C₆H₁₃N

cyclohexanamine

cham

1200

C₆H₁₅N

triethylamine

tea

1201

N₂O₅

Dinitrogen pentoxide

n2o5

1202

C₄H₂O₃

Maleic Anhydride

malan

1203

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1204

C₅H₄O₂

furfural

1205

C₆H₅O

phenoxy radical

phenoxy

1206

C₅H₅NO

2(1H)-Pyridinone

c72762006

1207

C₅H₅NO

2(3H)-Pyridinone

c9000048

1208

C₅H₅NO

2(5H)-Pyridinone

c9000037

1209

C₅H₅NO

2-Pyridinol

c109104

1210

C₅H₅NO

3(2H)-Pyridinone

c9000004

1211

C₅H₅NO

3(4H)-Pyridinone

c9000026

1212

C₅H₅NO

3(6H)-Pyridinone

c9000015

1213

C₅H₅NO

3-Pyridinol

c109002

1214

C₅H₅NO

4(1H)-Pryidinone

c9000060

1215

C₅H₅NO

4(3H)-Pryidinone

c9000059

1216

C₅H₅NO

4-Pyridinol

c626642

1217

C₆H₅OH

phenol

1218

C₆H₆O

2,4-Cyclohexadienone

c24599573

1219

C₆H₅SH

Benzenethiol

phsh

1220

HO₂CCHNH₂CH₂OH

Serine

serine

1221

C₄H₈O₂S

Sulfolane

sulfolane

1222

CH(C₂H₃)₃

trivinyl methane

tvm

1223

C₆H₁₀O

cyclohexanone

chexo

1224

C₆H₁₂O

hexanal

c6h12o

1225

C₃H₇OC₃H₇

di-n-propyl ether

propr

1226

CF₃COF

trifluoroacetyl fluoride

cf3cof

1227

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1228

SeF₆

Selenium hexafluoride

sef6

1229

SF₅Cl

sulfur chloropentafluoride

sf5cl

1230

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1231

CF₃CHCl₂

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

cf3chcl2

1232

CHCl₂CClF₂

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

chcl2cclf2

1233

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1234

C₆H₅F

Fluorobenzene

bzf

1235

C₆H₅Cl

chlorobenzene

bzcl

1236

C₆H₅Br

bromobenzene

bzbr

1237

C₈H₆

Calicene

calicene

1238

C₆H₅CCH

phenylacetylene

phac

1239

C₈H₆

benzocyclobutadiene

bcbd

1240

C₈H₆

Pentalene

pentalene

1241

C₆H₅CHCH₂

Styrene

styrene

1242

C₈H₈

cubane

1243

C₈H₈

cyclooctatetraene

cot

1244

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1245

CH₃C₆H₄CH₃

meta-xylene

mxylene

1246

CH₃C₆H₄CH₃

paraxylene

pxylene

1247

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1248

C₈H₁₆

cyclooctane

cyclooct

1249

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1250

C₈H₁₈

Octane

c8h18

1251

C₆H₅CN

phenyl cyanide

phcn

1252

C₆H₁₂N₂

Triethylenediamine

ted

1253

C₄O₄^--

squarate dianion

c4o4--

1254

S₈

Octasulfur

1255

C₆H₄O₂

parabenzoquinone

pbq

1256

C₄H₄N₂O₂

Uracil

uracil

1257

C₆H₅OCH₃

Anisole

anisole

1258

C₅H₉NO₂

Proline

proline

1259

C₆H₁₂O₂

Methyl pivalate

c598981

1260

C₆H₁₂O₂

Hexanoic acid

hexa

1261

C₄F₄

tetrafluorcyclobutadiene

c4f4

1262

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1263

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1264

CF₂ClCF₂Cl

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

cf2clcf2cl

1265

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1266

CF₂ClCFCl₂

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

cf2clcfcl2

1267

CF₃CCl₃

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

cf3ccl3

1268

C₂F₆

hexafluoroethane

c2f6

1269

IF₇

Iodine heptafluoride

if7

1270

C₆H₄F₂

metadifluorobenzene

mdfb

1271

C₆H₄F₂

orthodifluorobenzene

odfb

1272

C₆H₄F₂

1,4-difluorobenzene

pdfb

1273

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1274

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1275

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1276

C₉H₈

Indene

indene

1277

C₉H₈

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

snt

1278

C₉H₁₂

n-propyl benzene

prbz

1279

C₉H₂₀

Nonane

nonane

1280

C(CN)₄

tetracyanomethane

c5n4

1281

C₅H₄N₄

purine

1282

C₈H₇N

Indole

indole

1283

C₃H₃N₃O₃

cyanuric acid

cyanuric

1284

C₆H₅NO₂

Nitrobenzene

c6h5no2

1285

C₆H₅COOH

benzoic acid

benzo

1286

CH₃COC₆H₅

acetophenone

acph

1287

C₃Cl₃N₃

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

c3cl3n3

1288

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1289

C₁₀H₈

Azulene

azu

1290

C₁₀H₁₆

adamantane

1291

C₆N₄

Tetracyanoethylene

tcne

1292

C₆N₄^-

tetracyanoethylene anion

tcne-

1293

C₁₀H₂₂

Decane

decane

1294

C₄F₆

perfluorobutadiene

c4f6

1295

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1296

C₃F₈

perfluoropropane

c3f8

1297

Fe(CO)₅

Iron pentacarbonyl

ipc

1298

Fe(C₅H₅)₂

ferrocene

fecp2

1299

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1300

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1301

C₁₂H₈

Acenaphthylene

acenaph

1302

C₁₂H₁₀

biphenyl

1303

C₁₂H₁₀

Heptalene

heptalene

1304

C₆H₁₂O₆

Inositol

inositol

1305

C₆F₆

hexafluorobenzene

c6f6

1306

S₂F₁₀

disulphur decafluoride

s2f10

1307

C₁₃H₁₀

Fluorene

fluorene

1308

C₁₄H₁₀

Anthracene

anth

1309

C₁₄H₁₀

Phenanthrene

phenanthrene

1310

C₁₄H₁₄

Bibenzyl

bibenzyl

1311

C₁₂H₁₀N₂

azobenzene

1312

C₁₆H₁₀

Pyrene

pyrene

1313

C₁₈H₁₂

Tetracene

tetracene

1314

C₁₉H₁₆

Triphenylmethane

tpm

1315

C₂₄H₁₂

Coronene

coronene

1316

C₆₀

Buckminsterfullerene

c60

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