CCCBDB List of Species with completed calculations

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List of which calculations are completed at QCISD(T)=FULL /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⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
54	CH₂	Methylene	³B₁	C_2v
55	CH₂	Methylene	³Σ_G	D_∞h
56	CH₂	Methylene	¹A₁	C_2v
57	CH₂^-	methylene anion	²B₁	C_2v
58	CH₂⁺	methylene cation	²A₁	C_2v
59	CH₂⁺	methylene cation	²Π	D_∞h
60	GeH₂	germylene	¹A₁	C_2v
61	CH₃	Methyl radical	²A₁	D_3h
62	CH₃^-	methyl anion	¹A₁	C_3v
63	CH₃⁺	methyl cation	¹A₁^'	D_3h
64	SiH₃	Silyl radical	²A₁	C_3v
65	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
66	GeH₃	Germyl radical	²A₁	C_3v
67	GeH₃⁺	germyl cation	¹A₁^'	D_3h
68	CH₄	Methane	¹A₁	T_d
69	CH₄^-	Methane anion	²A₁	T_d
70	SiH₂D₂	silane-d2
71	SiH₄	Silane	¹A₁	T_d
72	GeH₄	Germane	¹A₁	T_d
73	SiH₅⁺	Silane, protonated
74	N	Nitrogen atom	⁴S	K_h
75	P	Phosphorus atom	⁴S	K_h
76	V	Vanadium atom	⁴F	K_h
77	V⁺	Vanadium atom cation	⁵D	K_h
78	As	Arsenic atomic	⁴S	K_h
79	As^-	Arsenic anion	³P	K_h
80	As⁺	Arsenic cation	³P	K_h
81	PH	phosphorus monohydride	³Σ^-	C_∞v
82	NH₂	Amino radical	²B₁	C_2v
83	NH₂⁺	Amino cation	³B₁	C_2v
84	NH₂⁺	Amino cation	¹A₁	C_2v
85	NH₃	Ammonia	¹A₁	C_3v
86	NH₃^-	Ammonia anion	²A₁	C_3v
87	NH₃⁺	ammonia cation	²A₂^"	D_3h
88	PH₃	Phosphine	¹A₁	C_3v
89	PH₃⁺	Phosphine cation	²A₁	C_3v
90	AsH₃	Arsine	¹A₁	C_3v
91	AsH₃⁺	Arsine cation	²A₁	C_3v
92	AsH₄⁺	Arsonium
93	NH₄	Ammonium radical
94	NH₄⁺	ammonium cation	¹A₁	T_d
95	PH₄	Phosphoranyl radical
96	PH₄⁺	phosphonium cation
97	O	Oxygen atom	³S	K_h
98	S	Sulfur atom	³P	K_h
99	S	Sulfur atom
100	S^-	Sulfur atom anion	²P	K_h
101	S⁺	Sulfur atom cation	⁴S	K_h
102	Se	Selenium atom	³P	K_h
103	Se^-	Selenium atom anion	²P	K_h
104	Se⁺	Selenium atom cation	⁴S	K_h
105	OH	Hydroxyl radical	²Π	C_∞v
106	OH^-	hydroxide anion	¹Σ	C_∞v
107	OH⁺	hydoxyl cation	³Σ	C_∞v
108	HS	Mercapto radical	²Π	C_∞v
109	HS^-	mercapto anion	¹Σ	C_∞v
110	HS⁺	sulfur monohydride cation	³Σ	C_∞v
111	CrH	Chromium hydride	⁶Σ	C_∞v
112	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
113	HSe	Selenium monohydride	²Π	C_∞v
114	HSe^-	selenium monohydride anion	¹Σ	C_∞v
115	H₂O	Water	¹A₁	C_2v
116	H₂O^-	water anion	²A₁	C_2v
117	H₂O^-	water anion	²A^'	C_s
118	H₂O⁺	water cation	²B₁	C_2v
119	HDO	Water-d1	¹A₁	C_2v
120	H₂S	Hydrogen sulfide	¹A₁	C_2v
121	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
122	H₂Se	Hydrogen selenide	¹A₁	C_2v
123	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
124	H₃O⁺	hydronium cation	¹A₁	C_3v
125	H₃S⁺	Sulfonium cation	¹A₁	C_3v
126	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
127	F	Fluorine atom	²P	K_h
128	F^-	Fluorine atom anion	¹S	K_h
129	F⁺	Fluorine atom cation	³S	K_h
130	F⁺	Fluorine atom cation	¹D	K_h
131	Cl	Chlorine atom	²P	K_h
132	Cl^-	Chlorine atom anion	¹S	K_h
133	Cl⁺	Chlorine atom cation	³P	K_h
134	Cl⁺	Chlorine atom cation	¹D	K_h
135	Br	Bromine atom	²P	K_h
136	Br^-	Bromine atom anion	¹S	K_h
137	Br⁺	Bromine atom cation	³P	K_h
138	HF	Hydrogen fluoride	¹Σ	C_∞v
139	HF^-	hydrogen fluoride anion	²Σ	C_∞v
140	HF⁺	hydrogen fluoride cation	²Π	C_∞v
141	HCl	Hydrogen chloride	¹Σ	C_∞v
142	HCl^-	hydrogen chloride anion	²Σ	C_∞v
143	HCl⁺	hydrogen chloride cation	²Π	C_∞v
144	HBr	hydrogen bromide	¹Σ	C_∞v
145	HBr^-	hydrogen bromide anion	²Σ	C_∞v
146	HBr⁺	hydrogen bromide cation	²Π	C_∞v
147	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
148	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
149	Ne	Neon atom	¹S	K_h
150	Ne	Neon atom
151	Kr	Krypton atom	¹S	K_h
152	Kr⁺	Krypton cation	²P	K_h
153	HeLi⁺	Helium Lithium cation
154	NeH	neon hydrogen	²Σ	C_∞v
155	ArH⁺	Argon hydride cation	¹Σ	C_∞v
156	KrH⁺	Protonated Krypton	¹Σ	C_∞v
157	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
158	NaLi	lithium sodium	¹Σ	C_∞v
159	Na₂	Sodium diatomic	¹Σ_g	D_∞h
160	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
161	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
162	BeMg	Beryllium Magnesium	¹Σ	C_∞v
163	LiB	Lithium boride	³Π	C_∞v
164	LiAl	Lithium Aluminum
165	NaAl	Sodium aluminum	¹Σ	C_∞v
166	BeB	Beryllium monoboride	²Π	C_∞v
167	B₂	Boron diatomic	¹Σ_g	D_∞h
168	B₂⁺	Boron diatomic cation	²Π	D_∞h
169	BAl	Boron Aluminum	³Σ	C_∞v
170	BGa	Boron Gallium	³Σ	C_∞v
171	AlGa	Aluminum Gallium	³Σ	C_∞v
172	AlGa	Aluminum Gallium	¹Σ	C_∞v
173	Ga₂	Gallium diatomic	³P_iu
174	HBBH	Diborane(2)	³Σ_G	D_∞h
175	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
176	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
177	B₂H₆	Diborane	¹A_g	D_2h
178	B₂H₆⁺	Diborane cation
179	Ga₂H₆	digallane	¹A_G	D_2h
180	BeC	Beryllium Carbide	³Σ^-	C_∞v
181	BeC	Beryllium Carbide
182	CaC	Calcium monocarbide
183	AlC	Aluminum carbide	⁴Σ	C_∞v
184	BSi	Boron silicide	⁴Σ	C_∞v
185	BSi	Boron silicide	²Σ	C_∞v
186	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
187	C₂	Carbon diatomic	³Σ_g^-
188	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
189	GeC	Germanium monocarbide	¹Σ	C_∞v
190	SiGe	Silicon Germanium
191	C₂H	Ethynyl radical	²Σ	C_∞v
192	C₂H^-	Ethynyl anion	¹Σ	C_∞v
193	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
194	C₂H₂⁺	acetylene cation
195	H₂CC^-	vinylidene anion
196	HCCH^-	acetylene anion
197	HCCH^-	acetylene anion
198	Si₂H₂	disilyne
199	Si₂H₂	disilyne
200	Si₂H₂	disilyne
201	Si₂H₂	disilyne
202	CH₃Li	methyl lithium	¹A₁	C_3v
203	CH₂BH	methyleneborane	¹A₁	C_2v
204	C₂H₃	vinyl	²A^'	C_s
205	C₂H₃^-	vinyl anion	¹A^'	C_s
206	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
207	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
208	C₂H₄^-	Ethylene anion	²A_g	C_2h
209	C₂H₄⁺	Ethylene cation	²B₃	D₂
210	Si₂H₄	Disilene
211	Si₂H₄	Disilene
212	Si₂H₄	Disilene
213	CH₃BH₂	methylborane	¹A^'	C_s
214	C₂H₅	Ethyl radical	²A^'	C_s
215	C₂H₆	Ethane	¹A_1g	D_3d
216	CH₃SiH₃	methyl silane	¹A₁	C₃
217	Si₂H₆	disilane	¹E_u	D_3d
218	LiN	Lithium Nitride	³Σ	C_∞v
219	LiP	Lithium monophosphide
220	LiP	Lithium monophosphide
221	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
222	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
223	MgN	Magnesium Nitride
224	MgN	Magnesium Nitride
225	BP	Boron monophosphide	³Π	C_∞v
226	BP	Boron monophosphide	¹Σ	C_∞v
227	AlP	Aluminum monophosphide	³Σ	C_∞v
228	AlP	Aluminum monophosphide	³Π	C_∞v
229	AlP	Aluminum monophosphide	¹Σ	C_∞v
230	GaP	Gallium monophosphide	³Σ	C_∞v
231	GaP	Gallium monophosphide	¹Σ	C_∞v
232	GaAs	Gallium arsenide	³Π
233	GaAs	Gallium arsenide	¹Σ
234	BN	boron nitride	³Π	C_∞v
235	BN	boron nitride	¹Σ	C_∞v
236	CN	Cyano radical	²Σ	C_∞v
237	CN^-	cyanide anion	¹Σ	C_∞v
238	SiP	Silicon monophosphide	²Π	C_∞v
239	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
240	N₂	Nitrogen diatomic
241	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
242	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
243	PN	Phosphorus mononitride	¹Σ	C_∞v
244	HCN	Hydrogen cyanide	¹Σ	C_∞v
245	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
246	HNC⁺	hydrogen isocyanide cation
247	HCP⁺	Phosphaethyne cation
248	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
249	LiNH₂	lithium amide
250	HBNH	Boranimine	¹Σ	C_∞v
251	H₂NN	Isodiazene
252	N₂H₂	(E)-diazene	¹A_g	C_2h
253	N₂H₂	(Z)-Diazene	¹A₁	C_2v
254	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
255	CH₂NH	Methanimine	¹A^'	C_s
256	CH₂NH⁺	Methanimine cation
257	CHNH₂	aminomethylene
258	CHNH₂⁺	Aminocarbene cation
259	BH₂NH₂	Boranamine
260	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
261	N₂H₄	Hydrazine	¹A	C₂
262	N₂H₄⁺	hydrazine cation	²A_G	C_2h
263	CH₃NH₂	methyl amine	¹A^'	C_s
264	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
265	SiH₃NH₂	Silane, amino
266	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
267	BH₃PH₃	borane phosphine
268	BH₃NH₃	borane ammonia	¹A₁	C_3v
269	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
270	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
271	N₂H₇⁺	ammonia ammonium dimer
272	LiO	lithium oxide	²Σ	C_∞v
273	LiS	Lithium monosulfide	²Π	C_∞v
274	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
275	NaO	sodium monoxide	²Σ	C_∞v
276	NaS	Sodium sulfide	²Π	C_∞v
277	LiSe	Lithium monoselenide
278	CaO	Calcium monoxide	¹Σ	C_∞v
279	CaS	Calcium sulfide	¹Σ	C_∞v
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	²A^'	C_s
337	H₂CO^-	formaldehyde anion
338	H₂CO⁺	formaldehyde cation	²B₂	C_2v
339	H₂CS	Thioformaldehyde	¹A₁	C_2v
340	H₂CS^-	thioformaldehyde anion
341	H₂CS^-	thioformaldehyde anion
342	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
343	H₂CSe	Selenoformaldehyde
344	H₂NO	nitroxide	²B₁	C_2v
345	H₂NO	nitroxide	²A^'	C_s
346	H₂O₂	Hydrogen peroxide	¹A	C₂
347	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
348	H₂OO	water oxide
349	HOSH	hydrogen thioperoxide
350	H₂S₂	Disulfane	¹A	C₂
351	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
352	H₂Se₂	hydrogen diselenide
353	CH₂OH	Hydroxymethyl radical	²A	C₁
354	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
355	CH₃O^-	methoxy anion	¹A₁	C_3v
356	CH₃O⁺	Methoxy cation	³A₁	C_3v
357	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
358	NH₂OH	hydroxylamine	¹A^'	C_s
359	NH₂OH⁺	Hydroxylamine cation
360	NH₂SH	Thiohydroxylamine
361	NH₂SH	Thiohydroxylamine
362	NH₃S	sulfidoazane
363	CH₃OH	Methyl alcohol	¹A^'	C_s
364	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
365	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
366	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
367	CH₃SH	Methanethiol	¹A^'	C_s
368	CH₃SH⁺	Methanethiol cation	²A^"	C_s
369	SiH₃OH	silanol
370	NH₂OH₂⁺	protonated hydroxylamine
371	NH₃OH⁺	N-protonated hydroxylamine
372	H₂OH₂O	water dimer	¹A^'	C_s
373	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
374	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
375	LiF	lithium fluoride	¹Σ	C_∞v
376	LiCl	lithium chloride	¹Σ	C_∞v
377	NaF	sodium fluoride	¹Σ	C_∞v
378	NaF⁺	sodium fluoride cation	²Σ	C_∞v
379	NaCl	Sodium Chloride	¹Σ	C_∞v
380	NaCl⁺	sodium chloride cation	²Π	C_∞v
381	LiBr	Lithium Bromide	¹Σ	C_∞v
382	LiF⁺	lithium fluoride cation	²Π	C_∞v
383	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
384	TiCl	Titanium Monochloride	⁴Σ	C_∞v
385	ZnF	Zinc monofluoride	²Σ	C_∞v
386	BF	Boron monofluoride	¹Σ	C_∞v
387	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
388	ScF	Scandium monofluoride	¹Σ	C_∞v
389	GaF	Gallium monofluoride	¹Σ	C_∞v
390	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
391	AlBr	Aluminum monobromide
392	GaCl	Gallium monochloride	¹Σ_G	C_∞v
393	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
394	GaBr	Gallium monobromide
395	CF	Fluoromethylidyne	²Π	C_∞v
396	SiF	silicon monofluoride	²Π	C_∞v
397	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
398	SiCl	Clorosilylidyne	²Π	C_∞v
399	CBr	Carbon monobromide	²Π	C_∞v
400	GeF	Germanium monofluoride	²Π	C_∞v
401	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
402	GeCl	Germanium monochloride	²Π	C_∞v
403	GeCl⁺	Germanium monochloride cation
404	SiBr	Silicon monobromide	²Π	C_∞v
405	SiBr⁺	Silicon monobromide cation
406	NCl	nitrogen monochloride	³Σ	C_∞v
407	AsF	Arsenic monofluoride	³Σ	C_∞v
408	AsCl	Arsenic monochloride	³Σ	C_∞v
409	PBr	Phosphorus monobromide
410	FO	Oxygen monofluoride	²Π	C_∞v
411	ClO	Monochlorine monoxide	²Π	C_∞v
412	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
413	SF	Monosulfur monofluoride	²Π	C_∞v
414	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
415	SCl	sulfur monochloride	²Π	C_∞v
416	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
417	BrO	Bromine monoxide	²Π	C_∞v
418	BrO⁺	Bromine monoxide cation
419	SeF	Selenium monofluoride	²Π	C_∞v
420	SBr	Sulfur monobromide radical
421	SBr⁺	Sulfur monobromide cation
422	SeCl	Selenium monochloride	²Π	C_∞v
423	SeBr	Selenium monobromide
424	BrCl	Bromine monochloride	¹Σ	C_∞v
425	F₂	Fluorine diatomic	¹Σ_g	D_∞h
426	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
427	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
428	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
429	ClF⁺	clorine monofluoride cation	²Π	C_∞v
430	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
431	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
432	BrF	Bromine monofluoride	¹Σ	C_∞v
433	Br₂	Bromine diatomic	¹Σ_g	D_∞h
434	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
435	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
436	HCF	Fluoromethylene	¹A^'	C_s
437	HCF	Fluoromethylene	³A^"	C_s
438	HSiF	fluorosilylene
439	HSiCl	Chlorosilylene
440	HSiBr	monobromosilylene
441	HOF	Hypofluorous acid	¹A^'	C_s
442	HOCl	hypochlorous acid	¹A^'	C_s
443	HOCl⁺	hypochlorous acid cation
444	F₂H⁺	Fluorine, protonated	¹A^'	C_s
445	ClFH⁺	Chlorine fluoride, F-protonated
446	FClH⁺	Chlorine fluoride, Cl-protonated
447	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
448	CH₂Br	bromomethyl radical
449	CH₂F	fluoromethyl radical	²A	C_s
450	CH₂F⁺	fluoromethyl cation
451	CH₂Cl⁺	chloromethyl cation
452	CH₂Cl	chloromethyl radical	²A^'	C_s
453	CH₂Cl	chloromethyl radical	²B₁	C_2v
454	NH₂Cl	chloramine	¹A^'	C_s
455	CH₃F⁺	methyl fluoride cation
456	CH₃F	Methyl fluoride	¹A₁	C_3v
457	CH₃Cl	Methyl chloride	¹A₁	C_3v
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⁺

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

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

Sulfur atom

³P

K_h

Sulfur atom

100

S^-

Sulfur atom anion

²P

K_h

101

S⁺

Sulfur atom cation

⁴S

K_h

102

Selenium atom

³P

K_h

103

Se^-

Selenium atom anion

²P

K_h

104

Se⁺

Selenium atom cation

⁴S

K_h

105

Hydroxyl radical

²Π

C_∞v

106

OH^-

hydroxide anion

¹Σ

C_∞v

107

OH⁺

hydoxyl cation

³Σ

C_∞v

108

Mercapto radical

²Π

C_∞v

109

HS^-

mercapto anion

¹Σ

C_∞v

110

HS⁺

sulfur monohydride cation

³Σ

C_∞v

111

CrH

Chromium hydride

⁶Σ

C_∞v

112

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

113

HSe

Selenium monohydride

²Π

C_∞v

114

HSe^-

selenium monohydride anion

¹Σ

C_∞v

115

H₂O

Water

¹A₁

C_2v

116

H₂O^-

water anion

²A₁

C_2v

117

H₂O^-

water anion

²A^'

C_s

118

H₂O⁺

water cation

²B₁

C_2v

119

HDO

Water-d1

¹A₁

C_2v

120

H₂S

Hydrogen sulfide

¹A₁

C_2v

121

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

122

H₂Se

Hydrogen selenide

¹A₁

C_2v

123

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

124

H₃O⁺

hydronium cation

¹A₁

C_3v

125

H₃S⁺

Sulfonium cation

¹A₁

C_3v

126

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

127

Fluorine atom

²P

K_h

128

F^-

Fluorine atom anion

¹S

K_h

129

F⁺

Fluorine atom cation

³S

K_h

130

F⁺

Fluorine atom cation

¹D

K_h

131

Chlorine atom

²P

K_h

132

Cl^-

Chlorine atom anion

¹S

K_h

133

Cl⁺

Chlorine atom cation

³P

K_h

134

Cl⁺

Chlorine atom cation

¹D

K_h

135

Bromine atom

²P

K_h

136

Br^-

Bromine atom anion

¹S

K_h

137

Br⁺

Bromine atom cation

³P

K_h

138

Hydrogen fluoride

¹Σ

C_∞v

139

HF^-

hydrogen fluoride anion

²Σ

C_∞v

140

HF⁺

hydrogen fluoride cation

²Π

C_∞v

141

HCl

Hydrogen chloride

¹Σ

C_∞v

142

HCl^-

hydrogen chloride anion

²Σ

C_∞v

143

HCl⁺

hydrogen chloride cation

²Π

C_∞v

144

HBr

hydrogen bromide

¹Σ

C_∞v

145

HBr^-

hydrogen bromide anion

²Σ

C_∞v

146

HBr⁺

hydrogen bromide cation

²Π

C_∞v

147

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

148

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

149

Neon atom

¹S

K_h

150

Neon atom

151

Krypton atom

¹S

K_h

152

Kr⁺

Krypton cation

²P

K_h

153

HeLi⁺

Helium Lithium cation

154

NeH

neon hydrogen

²Σ

C_∞v

155

ArH⁺

Argon hydride cation

¹Σ

C_∞v

156

KrH⁺

Protonated Krypton

¹Σ

C_∞v

157

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

158

NaLi

lithium sodium

¹Σ

C_∞v

159

Na₂

Sodium diatomic

¹Σ_g

D_∞h

160

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

161

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

162

BeMg

Beryllium Magnesium

¹Σ

C_∞v

163

LiB

Lithium boride

³Π

C_∞v

164

LiAl

Lithium Aluminum

165

NaAl

Sodium aluminum

¹Σ

C_∞v

166

BeB

Beryllium monoboride

²Π

C_∞v

167

B₂

Boron diatomic

¹Σ_g

D_∞h

168

B₂⁺

Boron diatomic cation

²Π

D_∞h

169

BAl

Boron Aluminum

³Σ

C_∞v

170

BGa

Boron Gallium

³Σ

C_∞v

171

AlGa

Aluminum Gallium

³Σ

C_∞v

172

AlGa

Aluminum Gallium

¹Σ

C_∞v

173

Ga₂

Gallium diatomic

³P_iu

174

HBBH

Diborane(2)

³Σ_G

D_∞h

175

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

176

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

177

B₂H₆

Diborane

¹A_g

D_2h

178

B₂H₆⁺

Diborane cation

179

Ga₂H₆

digallane

¹A_G

D_2h

180

BeC

Beryllium Carbide

³Σ^-

C_∞v

181

BeC

Beryllium Carbide

182

CaC

Calcium monocarbide

183

AlC

Aluminum carbide

⁴Σ

C_∞v

184

BSi

Boron silicide

⁴Σ

C_∞v

185

BSi

Boron silicide

²Σ

C_∞v

186

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

187

C₂

Carbon diatomic

³Σ_g^-

188

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

189

GeC

Germanium monocarbide

¹Σ

C_∞v

190

SiGe

Silicon Germanium

191

C₂H

Ethynyl radical

²Σ

C_∞v

192

C₂H^-

Ethynyl anion

¹Σ

C_∞v

193

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

194

C₂H₂⁺

acetylene cation

195

H₂CC^-

vinylidene anion

196

HCCH^-

acetylene anion

197

HCCH^-

acetylene anion

198

Si₂H₂

disilyne

199

Si₂H₂

disilyne

200

Si₂H₂

disilyne

201

Si₂H₂

disilyne

202

CH₃Li

methyl lithium

¹A₁

C_3v

203

CH₂BH

methyleneborane

¹A₁

C_2v

204

C₂H₃

vinyl

²A^'

C_s

205

C₂H₃^-

vinyl anion

¹A^'

C_s

206

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

207

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

208

C₂H₄^-

Ethylene anion

²A_g

C_2h

209

C₂H₄⁺

Ethylene cation

²B₃

D₂

210

Si₂H₄

Disilene

211

Si₂H₄

Disilene

212

Si₂H₄

Disilene

213

CH₃BH₂

methylborane

¹A^'

C_s

214

C₂H₅

Ethyl radical

²A^'

C_s

215

C₂H₆

Ethane

¹A_1g

D_3d

216

CH₃SiH₃

methyl silane

¹A₁

C₃

217

Si₂H₆

disilane

¹E_u

D_3d

218

LiN

Lithium Nitride

³Σ

C_∞v

219

LiP

Lithium monophosphide

220

LiP

Lithium monophosphide

221

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

222

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

223

MgN

Magnesium Nitride

224

MgN

Magnesium Nitride

225

Boron monophosphide

³Π

C_∞v

226

Boron monophosphide

¹Σ

C_∞v

227

AlP

Aluminum monophosphide

³Σ

C_∞v

228

AlP

Aluminum monophosphide

³Π

C_∞v

229

AlP

Aluminum monophosphide

¹Σ

C_∞v

230

GaP

Gallium monophosphide

³Σ

C_∞v

231

GaP

Gallium monophosphide

¹Σ

C_∞v

232

GaAs

Gallium arsenide

³Π

233

GaAs

Gallium arsenide

¹Σ

234

boron nitride

³Π

C_∞v

235

boron nitride

¹Σ

C_∞v

236

Cyano radical

²Σ

C_∞v

237

CN^-

cyanide anion

¹Σ

C_∞v

238

SiP

Silicon monophosphide

²Π

C_∞v

239

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

240

N₂

Nitrogen diatomic

241

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

242

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

243

Phosphorus mononitride

¹Σ

C_∞v

244

HCN

Hydrogen cyanide

¹Σ

C_∞v

245

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

246

HNC⁺

hydrogen isocyanide cation

247

HCP⁺

Phosphaethyne cation

248

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

249

LiNH₂

lithium amide

250

HBNH

Boranimine

¹Σ

C_∞v

251

H₂NN

Isodiazene

252

N₂H₂

(E)-diazene

¹A_g

C_2h

253

N₂H₂

(Z)-Diazene

¹A₁

C_2v

254

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

255

CH₂NH

Methanimine

¹A^'

C_s

256

CH₂NH⁺

Methanimine cation

257

CHNH₂

aminomethylene

258

CHNH₂⁺

Aminocarbene cation

259

BH₂NH₂

Boranamine

260

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

261

N₂H₄

Hydrazine

¹A

C₂

262

N₂H₄⁺

hydrazine cation

²A_G

C_2h

263

CH₃NH₂

methyl amine

¹A^'

C_s

264

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

265

SiH₃NH₂

Silane, amino

266

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

267

BH₃PH₃

borane phosphine

268

BH₃NH₃

borane ammonia

¹A₁

C_3v

269

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

270

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

271

N₂H₇⁺

ammonia ammonium dimer

272

LiO

lithium oxide

²Σ

C_∞v

273

LiS

Lithium monosulfide

²Π

C_∞v

274

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

275

NaO

sodium monoxide

²Σ

C_∞v

276

NaS

Sodium sulfide

²Π

C_∞v

277

LiSe

Lithium monoselenide

278

CaO

Calcium monoxide

¹Σ

C_∞v

279

CaS

Calcium sulfide

¹Σ

C_∞v

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

²A^'

C_s

337

H₂CO^-

formaldehyde anion

338

H₂CO⁺

formaldehyde cation

²B₂

C_2v

339

H₂CS

Thioformaldehyde

¹A₁

C_2v

340

H₂CS^-

thioformaldehyde anion

341

H₂CS^-

thioformaldehyde anion

342

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

343

H₂CSe

Selenoformaldehyde

344

H₂NO

nitroxide

²B₁

C_2v

345

H₂NO

nitroxide

²A^'

C_s

346

H₂O₂

Hydrogen peroxide

¹A

C₂

347

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

348

H₂OO

water oxide

349

HOSH

hydrogen thioperoxide

350

H₂S₂

Disulfane

¹A

C₂

351

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

352

H₂Se₂

hydrogen diselenide

353

CH₂OH

Hydroxymethyl radical

²A

C₁

354

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

355

CH₃O^-

methoxy anion

¹A₁

C_3v

356

CH₃O⁺

Methoxy cation

³A₁

C_3v

357

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

358

NH₂OH

hydroxylamine

¹A^'

C_s

359

NH₂OH⁺

Hydroxylamine cation

360

NH₂SH

Thiohydroxylamine

361

NH₂SH

Thiohydroxylamine

362

NH₃S

sulfidoazane

363

CH₃OH

Methyl alcohol

¹A^'

C_s

364

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

365

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

366

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

367

CH₃SH

Methanethiol

¹A^'

C_s

368

CH₃SH⁺

Methanethiol cation

²A^"

C_s

369

SiH₃OH

silanol

370

NH₂OH₂⁺

protonated hydroxylamine

371

NH₃OH⁺

N-protonated hydroxylamine

372

H₂OH₂O

water dimer

¹A^'

C_s

373

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

374

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

375

LiF

lithium fluoride

¹Σ

C_∞v

376

LiCl

lithium chloride

¹Σ

C_∞v

377

NaF

sodium fluoride

¹Σ

C_∞v

378

NaF⁺

sodium fluoride cation

²Σ

C_∞v

379

NaCl

Sodium Chloride

¹Σ

C_∞v

380

NaCl⁺

sodium chloride cation

²Π

C_∞v

381

LiBr

Lithium Bromide

¹Σ

C_∞v

382

LiF⁺

lithium fluoride cation

²Π

C_∞v

383

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

384

TiCl

Titanium Monochloride

⁴Σ

C_∞v

385

ZnF

Zinc monofluoride

²Σ

C_∞v

386

Boron monofluoride

¹Σ

C_∞v

387

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

388

ScF

Scandium monofluoride

¹Σ

C_∞v

389

GaF

Gallium monofluoride

¹Σ

C_∞v

390

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

391

AlBr

Aluminum monobromide

392

GaCl

Gallium monochloride

¹Σ_G

C_∞v

393

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

394

GaBr

Gallium monobromide

395

Fluoromethylidyne

²Π

C_∞v

396

SiF

silicon monofluoride

²Π

C_∞v

397

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

398

SiCl

Clorosilylidyne

²Π

C_∞v

399

CBr

Carbon monobromide

²Π

C_∞v

400

GeF

Germanium monofluoride

²Π

C_∞v

401

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

402

GeCl

Germanium monochloride

²Π

C_∞v

403

GeCl⁺

Germanium monochloride cation

404

SiBr

Silicon monobromide

²Π

C_∞v

405

SiBr⁺

Silicon monobromide cation

406

NCl

nitrogen monochloride

³Σ

C_∞v

407

AsF

Arsenic monofluoride

³Σ

C_∞v

408

AsCl

Arsenic monochloride

³Σ

C_∞v

409

PBr

Phosphorus monobromide

410

Oxygen monofluoride

²Π

C_∞v

411

ClO

Monochlorine monoxide

²Π

C_∞v

412

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

413

Monosulfur monofluoride

²Π

C_∞v

414

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

415

SCl

sulfur monochloride

²Π

C_∞v

416

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

417

BrO

Bromine monoxide

²Π

C_∞v

418

BrO⁺

Bromine monoxide cation

419

SeF

Selenium monofluoride

²Π

C_∞v

420

SBr

Sulfur monobromide radical

421

SBr⁺

Sulfur monobromide cation

422

SeCl

Selenium monochloride

²Π

C_∞v

423

SeBr

Selenium monobromide

424

BrCl

Bromine monochloride

¹Σ

C_∞v

425

F₂

Fluorine diatomic

¹Σ_g

D_∞h

426

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

427

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

428

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

429

ClF⁺

clorine monofluoride cation

²Π

C_∞v

430

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

431

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

432

BrF

Bromine monofluoride

¹Σ

C_∞v

433

Br₂

Bromine diatomic

¹Σ_g

D_∞h

434

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

435

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

436

HCF

Fluoromethylene

¹A^'

C_s

437

HCF

Fluoromethylene

³A^"

C_s

438

HSiF

fluorosilylene

439

HSiCl

Chlorosilylene

440

HSiBr

monobromosilylene

441

HOF

Hypofluorous acid

¹A^'

C_s

442

HOCl

hypochlorous acid

¹A^'

C_s

443

HOCl⁺

hypochlorous acid cation

444

F₂H⁺

Fluorine, protonated

¹A^'

C_s

445

ClFH⁺

Chlorine fluoride, F-protonated

446

FClH⁺

Chlorine fluoride, Cl-protonated

447

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

448

CH₂Br

bromomethyl radical

449

CH₂F

fluoromethyl radical

²A

C_s

450

CH₂F⁺

fluoromethyl cation

451

CH₂Cl⁺

chloromethyl cation

452

CH₂Cl

chloromethyl radical

²A^'

C_s

453

CH₂Cl

chloromethyl radical

²B₁

C_2v

454

NH₂Cl

chloramine

¹A^'

C_s

455

CH₃F⁺

methyl fluoride cation

456

CH₃F

Methyl fluoride

¹A₁

C_3v

457

CH₃Cl

Methyl chloride

¹A₁

C_3v

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

CHNCH₂

2H-Azirine

515

CHNHCH

1H-Azirine

516

H₂CCNH

Ethenimine

517

H₂CNCH

methyleneaminomethylene

518

HCCNH₂

Ethynamine

519

HCNCH₂⁺

2H-Azirine cation

520

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

521

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

522

NH₂CNH⁺

cyanamide, cn protonated

523

NH₃CN⁺

cyanamide, amine protonated

524

CH₂CHNH

vinylazine

²A^"

CS cis

525

CH₂CHNH

vinylazine

²A^"

CS trans

526

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

527

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

528

CH₃CH₂NH₂

Ethylamine

529

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

530

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

531

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

532

Li₂O

dilithium oxide

¹Σ_g

D_∞h

533

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

534

Li₂S

dilithium sulfide

¹A₁

C_2v

535

Na₂O

disodium monoxide

¹Σ_g

Linear

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

Be(OH)₂

Beryllium hydroxide

582

NH₂NO

Nitrosamide

¹A

C₁

583

H₂COO

Dioxymethyl radical

²A^'

C_s

584

H₂COO⁺

dioxymethyl cation

²A^'

C_s

585

HCOOH

Formic acid

¹A^'

C_s

586

HCOOH

Formic acid

587

HSSSH

trisulfane

¹A^'

C_s

588

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

589

BH₃CO

Borane carbonyl

¹A₁

C_3v

590

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

591

CH₂COH⁺

ketene, protonated

592

CH₂NOH

formaldoxime

¹A^'

C_s

593

CH₃NO

nitrosomethane

¹A^'

C_s

594

CNOH₃

1,2-oxaziridine

¹A

C₁

595

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

596

CHSNH₂

thioformamide

597

NHCHSH

Methanimidothioic acid

598

C₂H₄O

Ethylene oxide

¹A₁

C_2v

599

C₂H₄O⁺

ethylene oxide cation

600

CH₃CHO

Acetaldehyde

¹A^'

C_s

601

CH₃CHO⁺

acetaldehyde cation

602

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

603

C₂H₄S

Thiirane

¹A₁

C_2v

604

CH₂CHSH

Ethenethiol

605

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

606

NH₂CHOH⁺

Formamide, O-protonated

607

CH₃SSH

Hydrogen methyl disulfide

608

HSCH₂SH

Methanedithiol

609

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

610

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

611

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

612

NH₂CH₂OH

aminomethanol

613

CH₃CH₂SH

ethanethiol

¹A^'

C_s

614

CH₃CH₂SH

ethanethiol

¹A

C₁

615

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

616

CH₃SCH₃⁺

dimethyl sulfide cation

617

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

618

CuF₂

Copper difluoride

²Π_g

D_∞h

619

CNF

iso cyanogen fluoride

¹Σ

C_∞v

620

BrCN

Cyanogen bromide

¹Σ

C_∞v

621

FBO

Boron monofluoride monoxide

622

BeBr₂

Beryllium bromide

623

CaBr₂

Calcium dibromide

624

FCO

Carbonyl fluoride

²A^'

C_s

625

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

626

ClCO

carbonyl monochloride

²A^'

C_s

627

BF₂

Boron difluoride radical

²A₁

C_2v

628

FNO

Nitrosyl fluoride

¹A^'

C_s

629

ClNO

Nitrosyl chloride

¹A^'

C_s

630

FNS

Thionitrosyl fluoride

¹A^'

C_s

631

FSN

Thiazyl fluoride

¹A^'

C_s

632

OPCl

Phosphorus oxychloride

633

CF₂

Difluoromethylene

¹A₁

D_∞h

634

CFCl

chlorofluoromethylene

¹A^'

C_s

635

SiF₂

Silicon difluoride

¹A₁

C_2v

636

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

637

GeCl₂

Germanium dichloride

¹A₁

C_2v

638

CBr₂

dibromomethylene

¹A₁

C_2v

639

CBr₂

dibromomethylene

³B₁

C_2v

640

FOO⁺

Fluorine dioxide cation

641

OClO

Chlorine dioxide

²B₁

D_∞h

642

OClO^-

Chlorine dioxide anion

¹A^'

C_s

643

ClSO

Sulfur chloride oxide

²A^"

C_s

644

BrOO

Bromine dioxide

645

OBrO

Bromine dioxide radical

²B₁

C_2v

646

PF₂

Phosphorus difluoride

647

PF₂⁺

Phosphorus difluoride cation

648

FClO

chlorosyl fluoride

¹A^'

C_s

649

ClOF

Chlorine hypofluorite

¹A^'

C_s

650

SF₂

sulfur difluoride

¹A₁

C_2v

651

SeF₂

Selenium difluoride

652

SeCl₂

Selenium Dichloride

653

SBr₂

Sulfur dibromide

654

SeBr₂

Selenium dibromide

655

Br₃^-

tribromide anion

656

SFCl

Sulfur chloride fluoride

657

HCCF

Fluoroacetylene

¹Σ

C_∞v

658

HCCCl

Chloroacetylene

¹Σ

C_∞v

659

HCCBr

bromoacetylene

¹Σ

C_∞v

660

HFCO⁺

formyl fluoride cation

²A^'

C_s

661

CHCl₂

dichloromethyl radical

²B₁

C_2v

662

CHCl₂

dichloromethyl radical

²A^'

C_s

663

CHF₂

difluoromethyl radical

²A

C_s

664

CHF₂⁺

difluoromethyl cation

665

CHFCl

Chlorofluoromethyl radical

666

CHFCl⁺

Chlorofluoromethyl cation

667

CHCl₂⁺

dichloromethyl cation

668

CHBr₂

dibromomethyl radical

669

NHF₂

difluoramine

670

NHCl₂

dichloroamine

671

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

672

SiH₂F₂

difluorosilane

673

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

674

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

675

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

676

CH₂Br₂

dibromomethane

¹A₁

C_2v

677

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

678

CH₃MgBr

Methyl Magnesium Bromide

679

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

680

CH₂FOH

fluoromethanol

681

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

682

CHClCH₃

1-chloroethyl radical

²A

C₁

683

C₂H₅Br

Ethyl bromide

¹A^'

C_s

684

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

685

C₄

Carbon tetramer

³Σ_g

D_∞h

686

C₄

Carbon tetramer

687

C₄H₂

Diacetylene

¹Σ_g

D_∞h

688

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

689

C₄H₄

Tetrahedrane

690

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

691

C₄H₈

methylcyclopropane

¹A^'

C_s

692

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

693

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

694

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

695

Li₃N

trilithium nitride

¹A^'

D_3h

696

C₂N₂

Cyanogen

¹Σ_g

D_∞h

697

As₄

Arsenic tetramer

¹A₁

T_d

698

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

699

H₂CNCN

cyanamide, methylene

700

HNCCNH

Ethenediimine

701

CH₃N₃

methyl azide

¹A^'

C_s

702

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

703

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

704

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

705

C₂H₅CN

ethyl cyanide

¹A^'

C_s

706

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

707

H₂NCHCHNH₂

diaminoethylene

708

CH₇N₃

triaminomethane

709

C₄H₈

cyclobutane

¹A₁

D_2d

710

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

711

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

712

N(SiH₃)₃

trisilylamine

713

(CH₃)₃NH⁺

protonated trimethyl amine

714

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

715

C₃O

Tricarbon monoxide

¹Σ

C_∞v

716

ONNO

NO dimer

¹A_g

trans C2H

717

ONNO

NO dimer

¹A₁

cis C2V

718

S₂N₂

Disulfur dinitride

¹A_G

D_2h

719

CS₃^--

Carbonotrithioate

720

NO₃^-

nitrate anion

¹A₁^'

D_3h

721

SO₃

Sulfur trioxide

¹A₁^'

D_3h

722

S₄

Sulfur tetramer

723

S₄

Sulfur tetramer

724

S₄

Sulfur tetramer

725

NH₂NO₂

nitramide

¹A^'

C_s

726

C₃H₂O

Propadienal

727

C₃H₂O

Propadienal

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

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

755

Li₂F₂

Lithium fluoride dimer

756

FNO₂

Nitryl fluoride

¹A₁

C_2v

757

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

758

ClONO

chlorine nitrite

¹A^'

CS cis

759

CF₂O

Carbonic difluoride

¹A₁

C_2v

760

CF₂O⁺

Carbonic difluoride cation

761

BF₃⁺

boron trifluoride cation

762

BClF₂

Chlorodifluoroborane

763

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

764

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

765

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

766

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

767

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

768

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

769

CF₂Cl

difluorochloromethyl radical

770

SiF₃

Silicon trifluoride radical

²A₁

C_3v

771

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

772

CFCl₂

dichlorofluoromethyl radical

773

CBr₃

tribromomethyl radical

774

ClO₂F

Chloryl fluoride

¹A^'

C_s

775

ClOOCl

Dichlorine dioxide

¹A

C₂

776

SSCl₂

Thiothionyl chloride

777

NF₃

Nitrogen trifluoride

¹A₁

C_3v

778

NCl₃

nitrogen trichloride

¹A₁

C_3v

779

AsCl₃

Arsenous trichloride

¹A₁

C_3v

780

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

781

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

782

ClF₃

Chlorine trifluoride

¹A₁

C_2v

783

HClO₃

Chloric Acid

¹A^'

C_s

784

HClO₃

Chloric Acid

¹A

C₁

785

CHF₃

Methane, trifluoro-

¹A₁

C_3v

786

SiHF₃

trifluorosilane

787

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

788

CHFClBr

fluorochlorobromomethane

¹A

C₁

789

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

790

CHBr₂F

dibromofluoromethane

791

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

792

AsF₃H⁺

Arsenic trifluoride, protonated

793

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

794

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

795

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

796

CHBrCHBr

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

797

CHBrCHBr

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

798

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

799

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

800

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

801

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

802

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

803

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

804

CH₂BrCH₂Cl

1-bromo-2-chloroethane

805

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

806

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

807

CH₂CHCH₂F

Allyl Fluoride

808

CH₃CHCHF

trans-1-Fluoro-1-propene

809

CH₂FCH₂OH

2-fluoroethanol

810

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

811

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

812

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

813

CH₂FCH₂CH₃

1-Fluoropropane

814

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

815

B₅H₉

pentaborane9

816

C₅H₄

pentatetraene

817

C₅H₆

Propellane

¹A₁

D_3h

818

C₅H₈

Bicyclo[1.1.1]pentane

819

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

820

CH₂N₄

1H-Tetrazole

¹A^'

C_s

821

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

822

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

823

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

824

C₄H₅N

Pyrrole

¹A₁

C_2v

825

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

826

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

827

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

828

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

829

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

830

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

831

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

832

B₂O₃

diboron trioxide

833

B₂O₃

diboron trioxide

834

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

835

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

836

CHOOCHO

diformyl ether

837

C₃H₃NS

Thiazole

838

C₄H₄O

Furan

¹A₁

C₂

839

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

840

C₄H₄Se

selenophene

841

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

842

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

843

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

844

CH₂CHSCHCH₂

Divinyl sulfide

845

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

846

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

847

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

848

C₄H₁₀O

Methyl propyl ether

¹A

C₁

849

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

850

C₄H₉SH

1-Butanethiol

851

BrONO₂

Bromine nitrate

¹A^'

C_s

852

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

853

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

854

TiF₄

Titanium tetrafluoride

¹A₁

T_d

855

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

856

GeF₄

Germanium tetrafluoride

¹A₁

T_d

857

CBrCl₂F

bromodichlorofluoromethane

858

CBr₂ClF

dibromochlorofluoromethane

859

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

860

CFBr₃

fluorotribromomethane

¹A₁

C_3v

861

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

862

CBr₄

Carbon tetrabromide

¹A₁

T_d

863

SiBr₄

Silicon tetrabromide

¹A₁

T_d

864

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

865

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

866

SeF₄

Selenium tetrafluoride

867

CH₂ClCCCl

1,3-dichloropropyne

868

CHCl₂CCH

3,3-dichloropropyne

869

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

870

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

871

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

872

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

873

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

874

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

875

C₂H₂N₂O

Furazan

876

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

877

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

878

C₆H₂

hexatriyne

¹Σ_g

D_∞h

879

C₆H₆

Prismane

880

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

881

C₆H₆

Benzvalene

¹A₁

C_2v

882

C₆H₆

Dewar Benzene

883

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

884

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

885

C₆H₈

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

¹A^'

C_2h

886

C₆H₁₀

3-Hexyne

¹A₁

C_2v

887

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

888

C₆H₁₂

hex-1-ene

¹A^'

C_s

889

N₃P₃

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

890

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

891

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

892

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

893

C₃H₂O₃

vinylene carbonate

894

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

895

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

896

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

897

C₅H₆O

2H-Pyran

898

C₅H₆O

Pentadienal

899

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

900

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

901

C₅H₈O

Cyclopentanone

¹A

C₂

902

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

903

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

904

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

905

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

906

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

907

C₄F₂

difluorobutadiyne

908

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

909

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

910

C₂ClF₃

Ethene, chlorotrifluoro-

911

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

912

CFClCClF

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

¹A_G

C_2h

913

CFClCFCl

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

¹A₁

C_2v

914

C₂Br₄

tetrabromoethene

915

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

916

SiF₅^-

silicon pentafluoride anion

917

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

918

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

919

CHFClCHClF

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

¹A_G

C_i

920

CHFClCHFCl

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

¹A

C₂

921

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

922

CHCl₂CHCl₂

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

923

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

924

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

925

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

926

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

927

C₄H₈O₂

Butanoic acid

¹A

C₁

928

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

929

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

930

CH(CN)₃

tricyanomethane

931

HN=C=C(CN)₂

Dicyanoketenimine

932

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

933

C₅H₈O₂

Acetylacetone

¹A

C₂

934

C₇H₁₀

Norbornene

935

F₂CCCF₂

tetrafluoroallene

936

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

937

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

938

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

939

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

940

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

941

SeF₆

Selenium hexafluoride

¹A_1G

O_h

942

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

943

S₄N₄

Tetrasulfur tetranitride

944

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

945

C₆H₄Cl₂

1,4-dichlorobenzene

946

C₆H₅NO

nitrosobenzene

¹A^'

C_s

947

C₉H₂₀

Nonane

¹A₁

C_2v

948

C₃F₆

hexafluoropropene

949

C₈H₁₈O

1-Octanol

950

C₁₀H₁₀

bullvalene

951

C₁₂H₈

biphenylene

¹A_g

D_2h

952

S₂F₁₀

disulphur decafluoride

953

C₆H₅COC₆H₅

benzophenone

¹A

C₂

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	BC	boron monocarbide	bc
176	BC^-	boron monocarbide anion	bc-
177	BC⁺	boron monocarbide cation	bc+
178	C₂^-	carbon diatomic anion	c2-
179	SiC	silicon monocarbide	sic
180	SiC^-	silicon monocarbide anion	sic-
181	SiC⁺	silicon monocarbide cation	sic+
182	Si₂	Silicon diatomic	si2
183	Si₂^-	silcon diatomic anion	si2-
184	Si₂⁺	silcon diatomic cation	si2+
185	Ge₂	Germanium diatomic	ge2
186	C₂H⁺	Ethynyl cation	c2h+
187	ZnCH₂	Zinc methylene	znch2
188	C₂H₂	Acetylene	c2h2
189	CCH₂	vinylidene	vinylidene
190	CuCH₃	monomethyl copper	cuch3
191	ZnCH₃	Zinc monomethyl	znch3
192	C₂H₄	Ethylene	c2h4
193	CH₃CH	methylmethylene	ch3ch
194	CH₂SiH₂	silaethylene	ch2sih2
195	C₂H₅^-	Ethyl anion	c2h5-
196	C₂H₅⁺	Ethyl cation	c2h5+
197	C₂H₆⁺	ethane cation	c2h6+
198	GeH₃CH₃	methyl germane	geh3ch3
199	C₂H₇⁺	Ethane, protonated	c2h7+
200	LiN⁺	Lithium Nitride cation	lin+
201	BeN	Beryllium mononitride	ben
202	BeN^-	Beryllium mononitride anion	ben-
203	BN^-	boron nitride anion	bn-
204	AlN^-	aluminum mononitride anion	aln-
205	AlN⁺	aluminum mononitride cation	aln+
206	GaN	Gallium mononitride	gan
207	BN⁺	boron nitride cation	bn+
208	AlN	Aluminum nitride	aln
209	CN⁺	Cyano cation	cn+
210	CP	Carbon monophosphide	cp
211	CP^-	carbon monophosphide anion	cp-
212	CP⁺	carbon monophosphide cation	cp+
213	SiN	Silicon nitride	sin
214	SiN^-	silicon mononitride anion	sin-
215	SiN⁺	silicon mononitride cation	sin+
216	SiP^-	Silicon monophosphide anion	sip-
217	SiP⁺	Silicon monophosphide cation	sip+
218	TiN	Titanium mononitride	tin
219	PN^-	phosphorus nitride anion	pn-
220	PN⁺	phosphorus nitride cation	pn+
221	P₂	Phosphorus diatomic	p2
222	P₂^-	phosphorus diatomic anion	p2-
223	P₂⁺	phosphorus diatomic cation	p2+
224	AsN	Arsenic mononitride	asn
225	AsP	Arsenic monophosphide	asp
226	SbN	Antimony nitride	sbn
227	As₂	Arsenic diatomic	as2
228	HNB	hydrogen nitrogen boron	hnb
229	HNC	hydrogen isocyanide	hnc
230	HCN^-	Hydrogen cyanide anion	hcn-
231	HCP	Phosphaethyne	hcp
232	NNH	Dinitrogen monohydride	nnh
233	HPO	Hydrogen phosphorus oxide	hpo
234	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
235	CNH₂	Aminomethylidyne radical	cnh2
236	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
237	H₂CN	Dihydrogen cyanide radical	h2cn
238	H₂CN⁺	hydrocyanonium cation	h2cn+
239	HCNH	methyleneazane	hcnh
240	HCNH⁺	N-protonated HCN	hcnh+
241	CH₂PH	Phosphaethene	ch3p
242	P₂H₄	Diphosphine	p2h4
243	CH₃PH₂	Methyl phosphine	ch3ph2
244	CH₃NH₃⁺	protonated methylamine	ch3nh3+
245	NH₃NH₃	Ammonia Dimer	nh3nh3
246	LiO^-	lithium oxide anion	lio-
247	LiO⁺	lithium oxide cation	lio+
248	NaO^-	sodium oxide anion	nao-
249	NaO⁺	sodium oxide cation	nao+
250	KO	Potassium monoxide	ko
251	KO⁺	Potassium monoxide cation	ko+
252	CuO	Copper Monoxide	cuo
253	BeO	beryllium oxide	beo
254	BeO^-	Beryllium monoxide anion	beo-
255	BeO⁺	Beryllium monoxide cation	beo+
256	BeS	beryllium sulfide	bes
257	MgO	magnesium oxide	mgo
258	MgO^-	magnesium oxide anion	mgo-
259	MgO⁺	magnesium oxide cation	mgo+
260	MgS	magnesium sulfide	mgs
261	MgS^-	magnesium sulfide anion	mgs-
262	MgS⁺	magnesium sulfide cation	mgs+
263	ZnO	zinc monoxide	zno
264	ZnS	Zinc sulfide	zns
265	BeS^-	Beryllium monosulfide anion	bes-
266	BeS⁺	Beryllium monosulfide cation	bes+
267	BO^-	boron monoxide anion	bo-
268	AlO	Aluminum monoxide	alo
269	AlO^-	Aluminum monoxide anion	alo-
270	AlO⁺	aluminum monoxide cation	alo+
271	BS	boron sulfide	bs
272	BS^-	boron monosulfide anion	bs-
273	BS⁺	boron monosulfide cation	bs+
274	AlS	Aluminum sulfide	als
275	AlS^-	aluminum monosulfide anion	als-
276	AlS⁺	aluminum monosulfide cation	als+
277	BO⁺	boron monoxide cation	bo+
278	CS	carbon monosulfide	cs
279	CS^-	carbon monosulfide anion	cs-
280	CS⁺	carbon monosulfide cation	cs+
281	SiO^-	silicon monoxide anion	sio-
282	SiO⁺	silicon monoxide cation	sio+
283	SiS^-	silicon monosulfide anion	sis-
284	SiS⁺	silicon monosulfide cation	sis+
285	CSe^-	Carbon monoselenide anion	cse-
286	CSe⁺	Carbon monoselenide cation	cse+
287	NS^-	nitrogen sulfide anion	ns-
288	NS⁺	nitrogen sulfide cation	ns+
289	PO^-	phosphorus monoxide anion	po-
290	PO⁺	phosphorus monoxide cation	po+
291	PS^-	phosphorus monosulfide anion	ps-
292	PS⁺	phosphorus monosulfide cation	ps+
293	AsO	Arsenic monoxide	aso
294	O₂⁺	diatomic oxygen cation	o2+
295	SO^-	sulfur monoxide anion	so-
296	S₂^-	sulfur diatomic anion	s2-
297	S₂⁺	sulfur diatomic cation	s2+
298	SeO^-	selenium monoxide anion	seo-
299	SeO⁺	selenium monoxide cation	seo+
300	SeS	Selenium monosulfide	ses
301	SeS^-	selenium monosulfide anion	ses-
302	SeS⁺	selenium monosulfide cation	ses+
303	TeO	Tellurium monoxide	teo
304	Se₂^-	selenium diatomic anion	se2-
305	Se₂⁺	selenium diatomic cation	se2+
306	Te₂	Tellurium diatomic	te2
307	NaOH	sodium hydroxide	naoh
308	KOH	Potassium hydroxide	koh
309	MgOH	magnesium hydroxide	mgoh
310	CaOH	Calcium monohydroxide	caoh
311	HCS	Thioformyl radical	hcs
312	HCS^-	Thioformyl anion	hcs-
313	HCS⁺	Thioformyl cation	hcs+
314	HNO^-	Nitrosyl hydride anion	hno-
315	HNS	Sulfur imide	hns
316	HNS^-	Sulfur imide anion	hns-
317	HO₂^-	Hydroperoxy anion	ho2-
318	HS₂	Thiosulfeno radical	hs2
319	H₂CO	Formaldehyde	h2co
320	HOCH	hydroxycarbene	hoch
321	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
322	CH₃O	Methoxy radical	ch3o
323	CH₃S	thiomethoxy	ch3s
324	NH₃O	Ammonia Oxide	nh3o
325	H₂POH	Phosphinous acid	h2poh
326	H₃PO	Phosphine oxide	h3po
327	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
328	CH₃SeH	Methane selenol	ch3seh
329	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
330	H₂ONH₃	Water Ammonia Dimer	h2onh3
331	LiCl^-	lithium chloride anion	licl-
332	LiCl⁺	lithium chloride cation	licl+
333	NaF^-	sodium fluoride anion	naf-
334	KF	Potassium Fluoride	kf
335	NaCl^-	sodium chloride anion	nacl-
336	KCl	Potassium Chloride	kcl
337	CuF	Copper monofluoride	cuf
338	LiBr^-	lithium bromide anion	libr-
339	LiBr⁺	lithium bromide cation	libr+
340	CuCl	Copper monochloride	cucl
341	NaBr	Sodium Bromide	nabr
342	NaBr^-	sodium bromide anion	nabr-
343	NaBr⁺	sodium bromide cation	nabr+
344	KBr	Potassium Bromide	kbr
345	LiI	Lithium Iodide	lii
346	NaI	Sodium Iodide	nai
347	KI	Potassium Iodide	ki
348	LiF^-	lithium fluoride anion	lif-
349	BeF	Beryllium monofluoride	bef
350	BeF^-	Beryllium monofluoride anion	bef-
351	BeF⁺	Beryllium monofluoride cation	bef+
352	BeCl	beryllium monochloride	becl
353	MgF	Magnesium monofluoride	mgf
354	MgF^-	magnesium fluoride anion	mgf-
355	CaF	Calcium monofluoride	caf
356	MgCl	magnesium monochloride	mgcl
357	MgCl^-	magnesium monochloride anion	mgcl-
358	MgCl⁺	magnesium monochloride cation	mgcl+
359	CaCl	calcium monochloride	cacl
360	ZnF^-	Zinc monofluoride anion	znf-
361	ZnF⁺	Zinc monofluoride cation	znf+
362	ZnCl	Zinc monochloride	zncl
363	BeCl^-	beryllium monochloride anion	becl-
364	BeCl⁺	beryllium monochloride cation	becl+
365	BF^-	Boron monofluoride anion	bf-
366	BF⁺	Boron monofluoride cation	bf+
367	AlF^-	Aluminum monofluoride anion	alf-
368	AlF⁺	Aluminum monofluoride cation	alf+
369	BCl	boron monochloride	bcl
370	BCl^-	boron monochloride anion	bcl-
371	BCl⁺	boron monochloride cation	bcl+
372	AlCl	Aluminum monochloride	alcl
373	AlCl^-	aluminum monochloride anion	alcl-
374	AlCl⁺	aluminum monochloride cation	alcl+
375	BBr	Boron monobromide	bbr
376	AlI	Aluminum monoiodide	ali
377	CF^-	carbon monofluoride anion	cf-
378	CF⁺	carbon monofluoride cation	cf+
379	CCl	carbon monochloride	ccl
380	CCl^-	carbon monochloride anion	ccl-
381	CCl⁺	carbon monochloride cation	ccl+
382	SiF^-	silicon monofluoride anion	sif-
383	SiCl^-	silicon monochloride anion	sicl-
384	SiCl⁺	silicon monochloride cation	sicl+
385	NF	nitrogen fluoride	nf
386	NF^-	nitrogen monofluorine anion	nf-
387	NF⁺	nitrogen monofluoirde cation	nf+
388	NCl^-	nitrogen monochloride anion	ncl-
389	NCl⁺	nitrogen monochloride cation	ncl+
390	PF	phosphorus monofluoride	pf
391	PF^-	phosphorus monofluoride anion	pf-
392	PF⁺	phosphorus monofluoride cation	pf+
393	PCl	phosphorus chloride	pcl
394	PCl^-	phosphorus monochloride anion	pcl-
395	PCl⁺	phosphorus monochloride cation	pcl+
396	NBr	nitrogen monobromide	nbr
397	SbF	Antimony monofluoride	sbf
398	SbCl	Antimony monochloride	sbcl
399	FO^-	flourine oxide anion	fo-
400	FO⁺	fluorine monoxide cation	fo+
401	ClO^-	chlorine monoxide anion	clo-
402	SF^-	sulfur monofluoride anion	sf-
403	SCl^-	sulfur monochloride anion	scl-
404	BrO^-	Bromine monoxide anion	bro-
405	IO	Iodine monoxide	io
406	ClF^-	clorine monofluoride anion	clf-
407	Cl₂^-	chlorine diatomic anion	cl2-
408	BrF^-	bromine fluoride anion	brf-
409	BrF⁺	bromine fluoride cation	brf+
410	BrCl^-	bromine chloride anion	brcl-
411	BrCl⁺	bromine chloride cation	brcl+
412	IF	Iodine monofluoride	if
413	ICl	Iodine monochloride	icl
414	IBr	Iodine monobromide	ibr
415	I₂	Iodine diatomic	i2
416	I₂⁺	Iodine diatomic cation	i2+
417	HCCl	Chloromethylene	hccl
418	CHBr	bromomethylene	chbr
419	DOCl	Hypochlorous acid-d	docl
420	HOBr	Hypobromous acid	hobr
421	HOBr⁺	Hypobromous acid cation	hobr+
422	HOI	Hypoiodous acid	hoi
423	FHF	Hydrogen difluoride	fhf
424	FHF^-	Hydrogen difluoride anion	fhf-
425	NH₂F	monofluoroamine	nh2f
426	H₂F₂	Hydrogen fluoride dimer	h2f2
427	CD₃F	methylfluoride-d3	cd3f
428	CD₃Cl	methyl chloride d3	cd3cl
429	CH₃Cl⁺	Methyl chloride cation	ch3cl+
430	CH₃I	methyl iodide	ch3i
431	SiH₃I	Silyl Iodide	sih3i
432	Ne₂	Neon diatomic	ne2
433	C₃H₃	Propargyl radical	propargyl
434	C₃H₃^-	Propargyl anion	c3h3-
435	C₃H₃⁺	cyclopropenyl cation	cpr+
436	C₃H₃⁺	Propargyl cation	c3h3+
437	C₃H₅⁺	Allyl cation	allyl+
438	CH₃CHCH	1-propenyl radical	ch3chch
439	Zn(CH₃)₂	dimethyl zinc	dmz
440	C₃H₆	Cyclopropane	c3h6
441	SiH₂(CH₃)₂	dimethylsilane	dms
442	KCN	Potassium cyanide	kcn
443	CN₂	3H-Diazirin-3-ylidene	cn2
444	NCN	Cyanoimidogen	ncn
445	N₃^-	azide anion	n3-
446	HCNN	diazomethyl radical	hcnn
447	CH₂N₂	diazirine	ch2n2
448	CH₂NN	diazomethane	ch2nn
449	CH₃CN⁺	Acetonitrile cation	ch3cn+
450	CH₃NC	methyl isocyanide	ch3nc
451	CH₃CHN	methylmethaniminyl radical	ch3chn
452	NHCHNH₂	aminomethanimine	cn2h4
453	C₂H₅N	Aziridine	c2h5n
454	CH₂CHNH₂	aminoethene	aminoethene
455	CH₂NCH₃	N-methylmethanimine	nmm
456	CH₃CHNH	ethanimine	ethanimine
457	NH₂BHNH₂	diaminoborane	nh2bhnh2
458	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
459	CH₃NHCH₃	Dimethylamine	ch3nhch3
460	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
461	Li₂O⁺	dilithium oxide cation	li2o+
462	CNO^-	fulminate	cno-
463	NCO^-	cyanate	nco-
464	SCN	thiocyanato radical	scn
465	SCN^-	thiocyanide anion	scn-
466	BO₂	Boron dioxide	bo2
467	BO₂^-	Boron dioxide anion	bo2-
468	BO₂⁺	Boron dioxide cation	bo2+
469	N₂O⁺	Nitrous oxide cation	n2o+
470	NNS	Nitrogen sulfide	nns
471	PPO	Phosphorus oxide phosphide	ppo
472	CO₂	Carbon dioxide	co2
473	CO₂^-	Carbon dioxide anion	co2-
474	CO₂⁺	Carbon dioxide cation	co2+
475	OCS⁺	Carbonyl sulfide cation	cos+
476	SiO₂	silicon dioxide	sio2
477	CS₂^-	Carbon disulfide anion	cs2-
478	CS₂⁺	Carbon disulfide cation	cs2+
479	GeS₂	Germanium disulfide	ges2
480	SCTe	Carbon sulfide Telluride	scte
481	NO₂^-	Nitrogen dioxide anion	no2-
482	PO₂	Phosphorus dioxide	po2
483	PO₂^-	Phosphorus dioxide anion	po2-
484	PO₂⁺	Phosphorus dioxide cation	po2+
485	AsO₂	Aresenic dioxide	aso2
486	O₃^-	Ozone anion	o3-
487	O₃⁺	Ozone cation	o3+
488	SO₂^-	Sulfur dioxide anion	so2-
489	SO₂⁺	Sulfur dioxide cation	so2+
490	S₃^-	Sulfur trimer anion	s3-
491	TeO₂	Tellurium Dioxide	teo2
492	CS₂H⁺	Carbon disulfide, protonated	cs2h+
493	HNCO	Isocyanic acid	hnco
494	HOCN	cyanic acid	hocn
495	HCO₂^-	formate anion	hco2-
496	HNNO	nitrosoazane	hnno
497	HCOO	formate neutral radical	hcoo
498	HOCO⁺	Hydrocarboxyl cation	hoco+
499	HNO₂	Nitrous acid	hno2
500	HNO₂⁺	nitrous acid cation	hno2+

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

boron monocarbide

176

BC^-

boron monocarbide anion

bc-

177

BC⁺

boron monocarbide cation

bc+

178

C₂^-

carbon diatomic anion

c2-

179

SiC

silicon monocarbide

sic

180

SiC^-

silicon monocarbide anion

sic-

181

SiC⁺

silicon monocarbide cation

sic+

182

Si₂

Silicon diatomic

si2

183

Si₂^-

silcon diatomic anion

si2-

184

Si₂⁺

silcon diatomic cation

si2+

185

Ge₂

Germanium diatomic

ge2

186

C₂H⁺

Ethynyl cation

c2h+

187

ZnCH₂

Zinc methylene

znch2

188

C₂H₂

Acetylene

c2h2

189

CCH₂

vinylidene

190

CuCH₃

monomethyl copper

cuch3

191

ZnCH₃

Zinc monomethyl

znch3

192

C₂H₄

Ethylene

c2h4

193

CH₃CH

methylmethylene

ch3ch

194

CH₂SiH₂

silaethylene

ch2sih2

195

C₂H₅^-

Ethyl anion

c2h5-

196

C₂H₅⁺

Ethyl cation

c2h5+

197

C₂H₆⁺

ethane cation

c2h6+

198

GeH₃CH₃

methyl germane

geh3ch3

199

C₂H₇⁺

Ethane, protonated

c2h7+

200

LiN⁺

Lithium Nitride cation

lin+

201

BeN

Beryllium mononitride

ben

202

BeN^-

Beryllium mononitride anion

ben-

203

BN^-

boron nitride anion

bn-

204

AlN^-

aluminum mononitride anion

aln-

205

AlN⁺

aluminum mononitride cation

aln+

206

GaN

Gallium mononitride

gan

207

BN⁺

boron nitride cation

bn+

208

AlN

Aluminum nitride

aln

209

CN⁺

Cyano cation

cn+

210

Carbon monophosphide

211

CP^-

carbon monophosphide anion

cp-

212

CP⁺

carbon monophosphide cation

cp+

213

SiN

Silicon nitride

sin

214

SiN^-

silicon mononitride anion

sin-

215

SiN⁺

silicon mononitride cation

sin+

216

SiP^-

Silicon monophosphide anion

sip-

217

SiP⁺

Silicon monophosphide cation

sip+

218

TiN

Titanium mononitride

tin

219

PN^-

phosphorus nitride anion

pn-

220

PN⁺

phosphorus nitride cation

pn+

221

P₂

Phosphorus diatomic

222

P₂^-

phosphorus diatomic anion

p2-

223

P₂⁺

phosphorus diatomic cation

p2+

224

AsN

Arsenic mononitride

asn

225

AsP

Arsenic monophosphide

asp

226

SbN

Antimony nitride

sbn

227

As₂

Arsenic diatomic

as2

228

HNB

hydrogen nitrogen boron

hnb

229

HNC

hydrogen isocyanide

hnc

230

HCN^-

Hydrogen cyanide anion

hcn-

231

HCP

Phosphaethyne

hcp

232

NNH

Dinitrogen monohydride

nnh

233

HPO

Hydrogen phosphorus oxide

hpo

234

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

235

CNH₂

Aminomethylidyne radical

cnh2

236

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

237

H₂CN

Dihydrogen cyanide radical

h2cn

238

H₂CN⁺

hydrocyanonium cation

h2cn+

239

HCNH

methyleneazane

hcnh

240

HCNH⁺

N-protonated HCN

hcnh+

241

CH₂PH

Phosphaethene

ch3p

242

P₂H₄

Diphosphine

p2h4

243

CH₃PH₂

Methyl phosphine

ch3ph2

244

CH₃NH₃⁺

protonated methylamine

ch3nh3+

245

NH₃NH₃

Ammonia Dimer

nh3nh3

246

LiO^-

lithium oxide anion

lio-

247

LiO⁺

lithium oxide cation

lio+

248

NaO^-

sodium oxide anion

nao-

249

NaO⁺

sodium oxide cation

nao+

250

Potassium monoxide

251

KO⁺

Potassium monoxide cation

ko+

252

CuO

Copper Monoxide

cuo

253

BeO

beryllium oxide

beo

254

BeO^-

Beryllium monoxide anion

beo-

255

BeO⁺

Beryllium monoxide cation

beo+

256

BeS

beryllium sulfide

bes

257

MgO

magnesium oxide

mgo

258

MgO^-

magnesium oxide anion

mgo-

259

MgO⁺

magnesium oxide cation

mgo+

260

MgS

magnesium sulfide

mgs

261

MgS^-

magnesium sulfide anion

mgs-

262

MgS⁺

magnesium sulfide cation

mgs+

263

ZnO

zinc monoxide

zno

264

ZnS

Zinc sulfide

zns

265

BeS^-

Beryllium monosulfide anion

bes-

266

BeS⁺

Beryllium monosulfide cation

bes+

267

BO^-

boron monoxide anion

bo-

268

AlO

Aluminum monoxide

alo

269

AlO^-

Aluminum monoxide anion

alo-

270

AlO⁺

aluminum monoxide cation

alo+

271

boron sulfide

272

BS^-

boron monosulfide anion

bs-

273

BS⁺

boron monosulfide cation

bs+

274

AlS

Aluminum sulfide

als

275

AlS^-

aluminum monosulfide anion

als-

276

AlS⁺

aluminum monosulfide cation

als+

277

BO⁺

boron monoxide cation

bo+

278

carbon monosulfide

279

CS^-

carbon monosulfide anion

cs-

280

CS⁺

carbon monosulfide cation

cs+

281

SiO^-

silicon monoxide anion

sio-

282

SiO⁺

silicon monoxide cation

sio+

283

SiS^-

silicon monosulfide anion

sis-

284

SiS⁺

silicon monosulfide cation

sis+

285

CSe^-

Carbon monoselenide anion

cse-

286

CSe⁺

Carbon monoselenide cation

cse+

287

NS^-

nitrogen sulfide anion

ns-

288

NS⁺

nitrogen sulfide cation

ns+

289

PO^-

phosphorus monoxide anion

po-

290

PO⁺

phosphorus monoxide cation

po+

291

PS^-

phosphorus monosulfide anion

ps-

292

PS⁺

phosphorus monosulfide cation

ps+

293

AsO

Arsenic monoxide

aso

294

O₂⁺

diatomic oxygen cation

o2+

295

SO^-

sulfur monoxide anion

so-

296

S₂^-

sulfur diatomic anion

s2-

297

S₂⁺

sulfur diatomic cation

s2+

298

SeO^-

selenium monoxide anion

seo-

299

SeO⁺

selenium monoxide cation

seo+

300

SeS

Selenium monosulfide

ses

301

SeS^-

selenium monosulfide anion

ses-

302

SeS⁺

selenium monosulfide cation

ses+

303

TeO

Tellurium monoxide

teo

304

Se₂^-

selenium diatomic anion

se2-

305

Se₂⁺

selenium diatomic cation

se2+

306

Te₂

Tellurium diatomic

te2

307

NaOH

sodium hydroxide

naoh

308

KOH

Potassium hydroxide

koh

309

MgOH

magnesium hydroxide

mgoh

310

CaOH

Calcium monohydroxide

caoh

311

HCS

Thioformyl radical

hcs

312

HCS^-

Thioformyl anion

hcs-

313

HCS⁺

Thioformyl cation

hcs+

314

HNO^-

Nitrosyl hydride anion

hno-

315

HNS

Sulfur imide

hns

316

HNS^-

Sulfur imide anion

hns-

317

HO₂^-

Hydroperoxy anion

ho2-

318

HS₂

Thiosulfeno radical

hs2

319

H₂CO

Formaldehyde

h2co

320

HOCH

hydroxycarbene

hoch

321

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

322

CH₃O

Methoxy radical

ch3o

323

CH₃S

thiomethoxy

ch3s

324

NH₃O

Ammonia Oxide

nh3o

325

H₂POH

Phosphinous acid

h2poh

326

H₃PO

Phosphine oxide

h3po

327

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

328

CH₃SeH

Methane selenol

ch3seh

329

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

330

H₂ONH₃

Water Ammonia Dimer

h2onh3

331

LiCl^-

lithium chloride anion

licl-

332

LiCl⁺

lithium chloride cation

licl+

333

NaF^-

sodium fluoride anion

naf-

334

Potassium Fluoride

335

NaCl^-

sodium chloride anion

nacl-

336

KCl

Potassium Chloride

kcl

337

CuF

Copper monofluoride

cuf

338

LiBr^-

lithium bromide anion

libr-

339

LiBr⁺

lithium bromide cation

libr+

340

CuCl

Copper monochloride

cucl

341

NaBr

Sodium Bromide

nabr

342

NaBr^-

sodium bromide anion

nabr-

343

NaBr⁺

sodium bromide cation

nabr+

344

KBr

Potassium Bromide

kbr

345

LiI

Lithium Iodide

lii

346

NaI

Sodium Iodide

nai

347

Potassium Iodide

348

LiF^-

lithium fluoride anion

lif-

349

BeF

Beryllium monofluoride

bef

350

BeF^-

Beryllium monofluoride anion

bef-

351

BeF⁺

Beryllium monofluoride cation

bef+

352

BeCl

beryllium monochloride

becl

353

MgF

Magnesium monofluoride

mgf

354

MgF^-

magnesium fluoride anion

mgf-

355

CaF

Calcium monofluoride

caf

356

MgCl

magnesium monochloride

mgcl

357

MgCl^-

magnesium monochloride anion

mgcl-

358

MgCl⁺

magnesium monochloride cation

mgcl+

359

CaCl

calcium monochloride

cacl

360

ZnF^-

Zinc monofluoride anion

znf-

361

ZnF⁺

Zinc monofluoride cation

znf+

362

ZnCl

Zinc monochloride

zncl

363

BeCl^-

beryllium monochloride anion

becl-

364

BeCl⁺

beryllium monochloride cation

becl+

365

BF^-

Boron monofluoride anion

bf-

366

BF⁺

Boron monofluoride cation

bf+

367

AlF^-

Aluminum monofluoride anion

alf-

368

AlF⁺

Aluminum monofluoride cation

alf+

369

BCl

boron monochloride

bcl

370

BCl^-

boron monochloride anion

bcl-

371

BCl⁺

boron monochloride cation

bcl+

372

AlCl

Aluminum monochloride

alcl

373

AlCl^-

aluminum monochloride anion

alcl-

374

AlCl⁺

aluminum monochloride cation

alcl+

375

BBr

Boron monobromide

bbr

376

AlI

Aluminum monoiodide

ali

377

CF^-

carbon monofluoride anion

cf-

378

CF⁺

carbon monofluoride cation

cf+

379

CCl

carbon monochloride

ccl

380

CCl^-

carbon monochloride anion

ccl-

381

CCl⁺

carbon monochloride cation

ccl+

382

SiF^-

silicon monofluoride anion

sif-

383

SiCl^-

silicon monochloride anion

sicl-

384

SiCl⁺

silicon monochloride cation

sicl+

385

nitrogen fluoride

386

NF^-

nitrogen monofluorine anion

nf-

387

NF⁺

nitrogen monofluoirde cation

nf+

388

NCl^-

nitrogen monochloride anion

ncl-

389

NCl⁺

nitrogen monochloride cation

ncl+

390

phosphorus monofluoride

391

PF^-

phosphorus monofluoride anion

pf-

392

PF⁺

phosphorus monofluoride cation

pf+

393

PCl

phosphorus chloride

pcl

394

PCl^-

phosphorus monochloride anion

pcl-

395

PCl⁺

phosphorus monochloride cation

pcl+

396

NBr

nitrogen monobromide

nbr

397

SbF

Antimony monofluoride

sbf

398

SbCl

Antimony monochloride

sbcl

399

FO^-

flourine oxide anion

fo-

400

FO⁺

fluorine monoxide cation

fo+

401

ClO^-

chlorine monoxide anion

clo-

402

SF^-

sulfur monofluoride anion

sf-

403

SCl^-

sulfur monochloride anion

scl-

404

BrO^-

Bromine monoxide anion

bro-

405

Iodine monoxide

406

ClF^-

clorine monofluoride anion

clf-

407

Cl₂^-

chlorine diatomic anion

cl2-

408

BrF^-

bromine fluoride anion

brf-

409

BrF⁺

bromine fluoride cation

brf+

410

BrCl^-

bromine chloride anion

brcl-

411

BrCl⁺

bromine chloride cation

brcl+

412

Iodine monofluoride

413

ICl

Iodine monochloride

icl

414

IBr

Iodine monobromide

ibr

415

I₂

Iodine diatomic

416

I₂⁺

Iodine diatomic cation

i2+

417

HCCl

Chloromethylene

hccl

418

CHBr

bromomethylene

chbr

419

DOCl

Hypochlorous acid-d

docl

420

HOBr

Hypobromous acid

hobr

421

HOBr⁺

Hypobromous acid cation

hobr+

422

HOI

Hypoiodous acid

hoi

423

FHF

Hydrogen difluoride

fhf

424

FHF^-

Hydrogen difluoride anion

fhf-

425

NH₂F

monofluoroamine

nh2f

426

H₂F₂

Hydrogen fluoride dimer

h2f2

427

CD₃F

methylfluoride-d3

cd3f

428

CD₃Cl

methyl chloride d3

cd3cl

429

CH₃Cl⁺

Methyl chloride cation

ch3cl+

430

CH₃I

methyl iodide

ch3i

431

SiH₃I

Silyl Iodide

sih3i

432

Ne₂

Neon diatomic

ne2

433

C₃H₃

Propargyl radical

propargyl

434

C₃H₃^-

Propargyl anion

c3h3-

435

C₃H₃⁺

cyclopropenyl cation

cpr+

436

C₃H₃⁺

Propargyl cation

c3h3+

437

C₃H₅⁺

Allyl cation

allyl+

438

CH₃CHCH

1-propenyl radical

ch3chch

439

Zn(CH₃)₂

dimethyl zinc

dmz

440

C₃H₆

Cyclopropane

c3h6

441

SiH₂(CH₃)₂

dimethylsilane

dms

442

KCN

Potassium cyanide

kcn

443

CN₂

3H-Diazirin-3-ylidene

cn2

444

NCN

Cyanoimidogen

ncn

445

N₃^-

azide anion

n3-

446

HCNN

diazomethyl radical

hcnn

447

CH₂N₂

diazirine

ch2n2

448

CH₂NN

diazomethane

ch2nn

449

CH₃CN⁺

Acetonitrile cation

ch3cn+

450

CH₃NC

methyl isocyanide

ch3nc

451

CH₃CHN

methylmethaniminyl radical

ch3chn

452

NHCHNH₂

aminomethanimine

cn2h4

453

C₂H₅N

Aziridine

c2h5n

454

CH₂CHNH₂

aminoethene

455

CH₂NCH₃

N-methylmethanimine

nmm

456

CH₃CHNH

ethanimine

457

NH₂BHNH₂

diaminoborane

nh2bhnh2

458

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

459

CH₃NHCH₃

Dimethylamine

ch3nhch3

460

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

461

Li₂O⁺

dilithium oxide cation

li2o+

462

CNO^-

fulminate

cno-

463

NCO^-

cyanate

nco-

464

SCN

thiocyanato radical

scn

465

SCN^-

thiocyanide anion

scn-

466

BO₂

Boron dioxide

bo2

467

BO₂^-

Boron dioxide anion

bo2-

468

BO₂⁺

Boron dioxide cation

bo2+

469

N₂O⁺

Nitrous oxide cation

n2o+

470

NNS

Nitrogen sulfide

nns

471

PPO

Phosphorus oxide phosphide

ppo

472

CO₂

Carbon dioxide

co2

473

CO₂^-

Carbon dioxide anion

co2-

474

CO₂⁺

Carbon dioxide cation

co2+

475

OCS⁺

Carbonyl sulfide cation

cos+

476

SiO₂

silicon dioxide

sio2

477

CS₂^-

Carbon disulfide anion

cs2-

478

CS₂⁺

Carbon disulfide cation

cs2+

479

GeS₂

Germanium disulfide

ges2

480

SCTe

Carbon sulfide Telluride

scte

481

NO₂^-

Nitrogen dioxide anion

no2-

482

PO₂

Phosphorus dioxide

po2

483

PO₂^-

Phosphorus dioxide anion

po2-

484

PO₂⁺

Phosphorus dioxide cation

po2+

485

AsO₂

Aresenic dioxide

aso2

486

O₃^-

Ozone anion

o3-

487

O₃⁺

Ozone cation

o3+

488

SO₂^-

Sulfur dioxide anion

so2-

489

SO₂⁺

Sulfur dioxide cation

so2+

490

S₃^-

Sulfur trimer anion

s3-

491

TeO₂

Tellurium Dioxide

teo2

492

CS₂H⁺

Carbon disulfide, protonated

cs2h+

493

HNCO

Isocyanic acid

hnco

494

HOCN

cyanic acid

hocn

495

HCO₂^-

formate anion

hco2-

496

HNNO

nitrosoazane

hnno

497

HCOO

formate neutral radical

hcoo

498

HOCO⁺

Hydrocarboxyl cation

hoco+

499

HNO₂

Nitrous acid

hno2

500

HNO₂⁺

nitrous acid cation

hno2+

501

CH₂CO⁺

Ketene cation

ch2co+

502

HCCOH

ethynol

hccoh

503

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

504

CH₂O₂

Dioxirane

diox

505

H₂O₃

Hydrogen trioxide

h2o3

506

NaOCH₃

Sodium methoxide

naoch3

507

CH₂CHO

Vinyloxy radical

ch2cho

508

CH₃CO

Acetyl radical

ch3co

509

CH₃CO^-

Acetyl anion

ch3co-

510

CH₃CO⁺

acetyl cation

ch3co+

511

CHONH₂

formamide

512

CH₂OOH

CH2OOH radical

ch2ooh

513

CH₃OO

methylperoxy radical

ch3oo

514

CH₃OO^-

methylperoxy anion

ch3oo-

515

CH₃OO⁺

methylperoxy cation

ch3oo+

516

CH₂CHOH

ethenol

ch2choh

517

H₂CONH₂⁺

protonated formamide

h2conh2+

518

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

519

CH₂(OH)₂

methanediol

ch2o2h2

520

CH₃OOH

Methyl peroxide

ch3ooh

521

H₂OH₂CO

water formaldehyde dimer

h2oh2co

522

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

523

CH₃CH₂O

Ethoxy radical

ethoxy

524

CH₃OCH₂

methoxymethyl radical

ch3och2

525

CH₃CH₂OH

Ethanol

etoh

526

CH₃OCH₃

Dimethyl ether

meome

527

CH₃OHH₂O

methanol water dimer

ch3ohh2o

528

H₂OCH₃OH

water methanol dimer

h2och3oh

529

ZnF₂

Zinc difluoride

znf2

530

FCN

Cyanogen fluoride

fcn

531

ClCN

chlorocyanogen

clcn

532

ICN

Cyanogen iodide

icn

533

BeF₂

Beryllium fluoride

bef2

534

MgF₂

Magnesium fluoride

mgf2

535

BeCl₂

Beryllium chloride

becl2

536

MgCl₂

Magnesium dichloride

mgcl2

537

CaCl₂

Calcium Chloride

cacl2

538

ZnCl₂

Zinc dichloride

zncl2

539

CaF₂

Calcium difluoride

caf2

540

BrNO

Nitrosyl bromide

brno

541

INO

Nitrosyl iodide

ino

542

CF₂^-

Difluoromethylene anion

cf2-

543

CF₂⁺

Difluoromethylene cation

cf2+

544

CCl₂

dichloromethylene

ccl2

545

CCl₂^-

dichloromethylene anion

ccl2-

546

CCl₂⁺

dichloromethylene cation

ccl2+

547

SiCl₂

Dichlorosilylene

sicl2

548

GeF₂

Germanium difluoride

gef2

549

FOO

Dioxygen monofluoride radical

foo

550

ClOO

chloroperoxy radical

cloo

551

ClOO⁺

chloroperoxy cation

cloo+

552

OClO⁺

Chlorine dioxide cation

oclo+

553

ClS₂

Sulfur chloride

cls2

554

NF₂

Difluoroamino radical

nf2

555

NF₂⁺

Difluoroamino cation

nf2+

556

F₂O

Difluorine monoxide

f2o

557

SF₂^-

sulfur difluoride anion

sf2-

558

SF₂⁺

sulfur difluoride cation

sf2+

559

Cl₂O

Dichlorine monoxide

cl2o

560

SCl₂

Sulfur dichloride

scl2

561

BrOCl

Bromine hypochlorite

brocl

562

BrOBr

Bromine oxide

brobr

563

F₃^-

trifluoride anion

f3-

564

Cl₃^-

trichloride anion

cl3-

565

I₃^-

triiodide

i3-

566

HCCF⁺

fluoroacetylene cation

hccf+

567

HFCO

formyl fluoride

hfco

568

COHCl

Formyl chloride

cohcl

569

COHBr

Formyl bromide

cohbr

570

BHF₂

Difluoroborane

bhf2

571

BHCl₂

Borane, dichloro-

bhcl2

572

HOClO

Chlorous acid

hoclo

573

CH₂FCl

fluorochloromethane

ch2fcl

574

CH₂FI

fluoroiodomethane

ch2fi

575

CH₂ClI

chloroiodomethane

ch2cli

576

CH₂BrI

bromoiodomethane

ch2bri

577

CH₂I₂

Diiodomethane

ch2i2

578

CH₂CHF⁺

fluoroethene cation

ch2chf+

579

C₂H₃Cl

Ethene, chloro-

ch2chcl

580

C₂H₃Br

vinyl bromide

c2h3br

581

C₂H₃I

Vinyl iodide

c2h3i

582

CH₃OCl

methyl hypochlorite

ch3ocl

583

C₂H₅F

fluoroethane

c2h5f

584

CH₃CH₂Cl

Ethyl chloride

c2h5cl

585

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

586

C₂H₅I

Ethyl iodide

c2h5i

587

KrF₂

Krypton difluoride

krf2

588

XeF₂

Xenon difluoride

xef2

589

C₄⁺

Carbon tetramer cation

c4+

590

C₂H₃CCH

1-Buten-3-yne

c2h3cch

591

C₄H₄

cyclobutadiene

cbd

592

H₂CCCCH₂

Butatriene

h2cccch2

593

C₄H₆

Cyclobutene

c822355

594

C₄H₆

Methylenecyclopropane

c6142730

595

CH₂CCHCH₃

1,2-Butadiene

butad12

596

CH₂CHCHCH₂

1,3-Butadiene

c106990

597

CH₃CCCH₃

2-Butyne

c503173

598

CH₃CHCHCH₂

methylallyl radical

c4h7

599

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

600

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

601

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

602

B(CH₃)₃

trimethylborane

bme3

603

Al(CH₃)₃

trimethyl aluminum

tma

604

C(CH₃)₃

Tert-butyl radical

tbutyl

605

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

606

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

607

CH₃CH(CH₃)CH₃

Isobutane

isobutane

608

SiH(CH₃)₃

trimethylsilane

trimsi

609

C₂N₂⁺

Cyanogen cation

c2n2+

610

P₄

Phosphorus tetramer

611

HCCCN

Cyanoacetylene

hcccn

612

C₃H₃N

acrylonitrile

ch2chcn

613

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

614

CH₅N₃

Guanidine

guanidine

615

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

616

CH₆N₃⁺

guanidinium

ch6n3+

617

C₃H₇N

Cyclopropylamine

cpram

618

C₃H₇N

Azetidine

azet

619

C₂H₈N₂

Ethylenediamine

ethdiam

620

CH₃NHNHCH₃

dimethyl hydrazine

dmh

621

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

622

N(CH₃)₃

Trimethylamine

trimeam

623

As(CH₃)₃

trimethyl arsine

tmas

624

Li₂O₂

dilithium dioxide

li2o2

625

K₂O₂

dipotassium dioxide

k2o2

626

B₂O₂

Diboron dioxide

b2o2

627

CO₃

Carbon trioxide

co3

628

CO₃^--

carbonate

co3--

629

NO₃

Nitrogen trioxide

no3

630

NO₃⁺

nitrogen trioxide cation

no3+

631

SO₃^-

Sulfur trioxide anion

so3-

632

SO₃^--

Sulfate dianion

so3--

633

SO₃⁺

Sulfur trioxide cation

so3+

634

SeO₃

selenium trioxide

seo3

635

TeO₃

Tellurium trioxide

teo3

636

HCO₃^-

bicarbonate anion

hco3-

637

HNO₃

Nitric acid

hno3

638

HSO₃

Hydroxysulfonyl radical

hso3

639

C₂H₂CO

cyclopropenone

c2h2co

640

HCCCHO

2-propynal

hcccho

641

C₂H₂O₂

Ethanedial

c2h2o2

642

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

643

H₂CO₃

Carbonic acid

h2co3

644

H₂CS₃

thiocarbonic acid

h2cs3

645

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

646

C₂H₃NO

Nitrosoethylene

c2h3no

647

CH₃COO^-

acetate anion

ch3coo-

648

CH₃ONO

Methyl nitrite

ch3ono

649

H₃BO₃

Boric acid

h3bo3

650

H₃CO₃⁺

carbonic acid, protonated

h3co3+

651

C₃H₄O

2-Propyn-1-ol

c107197

652

C₃H₄O

allenol

c9000071

653

C₃H₄O

Cyclopropanone

cpone

654

C₃H₄O

Methylketene

c6004440

655

NH₂CONH₂⁺

Urea cation

urea+

656

NH₂CSNH₂

Thiourea

thiourea

657

C₂H₄O₂

1,3-dioxetane

c2h4o2

658

CH₃COOH

Acetic acid

ch3cooh

659

CH₃OCHO

methyl formate

ch3ocho

660

CHOCH₂OH

hydroxy acetaldehyde

haa

661

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

662

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

663

HCOOHH₂O

Formic acid water dimer

hcoohh2o

664

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

665

CH₃CONH₂

Acetamide

acetamide

666

C₂H₅OO

ethylperoxy radical

c2h5oo

667

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

668

C₃H₆O

Propylene oxide

prox

669

CH₃COCH₃

Acetone

acetone

670

CH₃COCH₃^-

acetone anion

ch3coch3-

671

C₃H₆S

Thietane

thietane

672

C₃H₆S

Thiirane, methyl-

methiirane

673

CH₃CSCH₃

Thioacetone

ch3csch3

674

C₂H₆O₂

1,2-Ethanediol

ethdiol

675

CH₃OOCH₃

dimethylperoxide

dmp

676

CH₃SOCH₃

Dimethyl sulfoxide

dmso

677

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

678

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

679

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

680

HOCH₂CH₂NH₂

monoethanolamine

mea

681

C₃H₇OH

1-Propanol

proh

682

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

683

C₃H₇SH

1-Propanethiol

prsh

684

CH₃CHSHCH₃

2-Propanethiol

isoprsh

685

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

686

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

687

Na₂F₂

Sodium Fluoride Dimer

na2f2

688

Na₂Cl₂

Disodium dichloride

na2cl2

689

C₂F₂

difluoroacetylene

c2f2

690

C₂Cl₂

dichloroacetylene

c2cl2

691

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

692

ClNO₂

Nitryl chloride

clno2

693

BrONO

Bromine nitrite

brono

694

N₂F₂

(Z)-Difluorodiazene

n2f2_z

695

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

696

COFCl

Carbonic chloride fluoride

cofcl

697

CCl₂O

Phosgene

cl2co

698

Cl₂CS

Thiophosgene

cl2cs

699

COBr₂

Carbonic dibromide

cobr2

700

BF₃

Borane, trifluoro-

bf3

701

BF₃^-

Borane, trifluoro- anion

bf3-

702

AlF₃

Aluminum trifluoride

alf3

703

AlF₂Cl

Aluminum chloride difluoride

alclf2

704

AlFCl₂

Aluminum dichloride fluoride

alcl2f

705

BCl₃⁺

Boron Trichloride cation

bcl3+

706

AlCl₃

Aluminum trichloride

alcl3

707

BBr₃

Boron tribromide

bbr3

708

AlBr₃

Aluminum Bromide

albr3

709

ClO₃

Chlorine trioxide

clo3

710

ClO₃^-

chlorate anion

clo3-

711

BrO₃^-

Bromate anion

bro3-

712

CF₃

Trifluoromethyl radical

cf3

713

CCl₃

Trichloromethyl radical

ccl3

714

CCl₃^-

Trichloromethyl anion

ccl3-

715

CCl₃⁺

Trichloromethyl cation

ccl3+

716

SiCl₃

trichlorosilyl radical

sicl3

717

SiCl₃⁺

trichlorosilyl cation

sicl3+

718

FOOF

Perfluoroperoxide

foof

719

F₂SO

Thionyl Fluoride

f2so

720

FSSF

Difluorodisulfane

fssf

721

S₂F₂

Thio-thionyl fluoride

s2f2

722

SOCl₂

thionyl chloride

socl2

723

SeOCl₂

selenium oxychloride

seocl2

724

NF₃^-

Nitrogen trifluoride anion

nf3-

725

NF₃⁺

Nitrogen trifluoride cation

nf3+

726

PF₃

Phosphorus trifluoride

pf3

727

AsF₃

Arsenic trifluoride

asf3

728

PCl₃

Phosphorus trichloride

pcl3

729

SbF₃

Antimony Trifluoride

sbf3

730

SbCl₃

Antimony Trichloride

sbcl3

731

PBr₃

Phosphorus tribromide

pbr3

732

AsBr₃

Arsenic tribromide

asbr3

733

NI₃

Nitrogen triiodide

ni3

734

PI₃

Phosphorus triiodide

pi3

735

ClSSCl

Disulfur dichloride

s2cl2

736

SF₃

Sulfur trifluoride

sf3

737

BrF₃

Bromine trifluoride

brf3

738

IF₃

iodone trifluoride

if3

739

CHF₂Cl

difluorochloromethane

chf2cl

740

CHFCl₂

fluorodichloromethane

chfcl2

741

CDCl₃

trichloromethane-d

cdcl3

742

CHCl₃

Chloroform

chcl3

743

SiHCl₃

Trichlorosilane

sihcl3

744

CHF₂I

difluoroiodomethane

chf2i

745

CHFClI

fluorochloroiodomethane

chfcli

746

CHCl₂I

dichloroiodomethane

chcl2i

747

CHClBr₂

Methane, dibromochloro-

chclbr2

748

CHBr₃

bromoform

chbr3

749

CHI₃

Iodoform

chi3

750

C₂H₂F₂

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

c2h2f2e

751

C₂H₂F₂

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

c2h2f2z

752

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

753

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

754

CHClCHCl

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

chclchcle

755

CHClCHCl

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

chclchclz

756

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

757

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

758

CH₃COF

Acetyl fluoride

ch3cof

759

CH₂ClCHO

chloroacetaldehyde

ch2clcho

760

CH₃COCl

Acetyl Chloride

ch3cocl

761

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

762

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

763

CH₂CFCH₃

2-fluoropropene

2fpro

764

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

765

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

766

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

767

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

768

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

769

CH₃CH₂CH₂Br

n-propyl bromide

prbr

770

CH₃CHBrCH₃

i-propyl bromide

iprbr

771

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

772

C₅H₅

cyclopentadienyl radical

c5h5

773

C₅H₅^-

cylopentadienyl anion

c5h5-

774

C₅H₆

1,3-Cyclopentadiene

c542927

775

C₅H₆

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

c78808

776

C₅H₆

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

c2004695

777

C₅H₆

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

c1574409

778

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

779

C₅H₆

Cyclopropylacetylene

c6746947

780

C₅H₇

1,3-pentadienyl radical

pdyl

781

C₅H₇

cyclopentenyl radical

cpyl

782

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

783

C₅H₈

1,2-Pentadiene

c591957

784

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

785

C₅H₈

1,3-Pentadiene, (E)-

c2004708

786

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

787

C₅H₈

1,4-Pentadiene

c591935

788

C₅H₈

1-pentyne

a1pentyne

789

C₅H₈

2,3-Pentadiene

c591968

790

C₅H₈

Cyclobutane, methylene-

c1120565

791

C₅H₈

Cyclopentene

c142290

792

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

793

C₅H₁₀

1-Butene, 2-methyl-

c563462

794

C₅H₁₀

2-Butene, 2-methyl-

c513359

795

C₅H₁₀

2-Pentene, (E)-

c646048

796

C₅H₁₀

2-Pentene, (Z)-

c627203

797

C₅H₁₀

Cyclopentane

c287923

798

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

799

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

800

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

801

C₅H₁₂

Butane, 2-methyl-

buta2

802

C₅H₁₂

Pentane

pentane

803

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

804

Si(CH₃)₄

tetramethylsilane

tms

805

N₂O₃

Dinitrogen trioxide

n2o3

806

C₃H₂N₂

Malononitrile

c3h2n2

807

C₃H₃N₂

imidazolyl radical

808

C₃H₃N₂^-

imidizolyl anion

im-

809

C₂H₃N₃

1H-1,2,4-Triazole

c288880

810

C₄H₄N

pyrrolide radical

c4h4n

811

C₄H₄N^-

pyrrolide anion

c4h4n-

812

C₃H₄N₂

1H-Pyrazole

1hpyraz

813

C₄H₅N

(E)-2-Butenenitrile

c627269

814

C₄H₅N

(Z)-2-Butenenitrile

c1190767

815

C₄H₅N

2H-pyrrole

pyrrole2

816

C₄H₅N

3H-pyrrole

pyrrole3

817

C₄H₅N

Cyclopropanecarbonitrile

c5500210

818

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

819

C₃H₆N₂

3-Aminopropionitrile

c151188

820

C₅H₈

Bicyclo[2.1.0]pentane

c185944

821

C₅H₈

Spiropentane

c157404

822

C₄H₉N

Cyclobutylamine

cbam

823

C₄H₉N

Pyrrolidine

pyrrolidine

824

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

825

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

826

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

827

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

828

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

829

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

830

C₃O₂⁺

Carbon suboxide cation

c3o2+

831

CaCO₃

Calcium Carbonate

caco3

832

ONONO

Nitrosyl nitrite

onono

833

PO₄^---

phosphate

po4---

834

SO₄^--

sulfate

so4--

835

HOONO₂

peroxy nitric acid

hoono2

836

HSO₄^-

bisulfate anion

hso4-

837

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

838

C₃H₂O₂

Propiolic acid

c3h2o2

839

CHOCOOH

oxo acetic acid

oaa

840

H₂SO₄

Sulfuric acid

h2so4

841

H₂SeO₄

Selenic acid

h2seo4

842

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

843

CH₃NO₃

Methyl nitrate

ch3no3

844

H₃PO₄

Phosphoric Acid

h3po4

845

C₄H₄O⁺

Furan cation

furan+

846

C₄H₄S

Thiophene

furans

847

C₃H₄O₂

β–Propiolactone

beta

848

C₃H₄O₂

2-Propenoic acid

propenoic2

849

C₃H₄O₂

Methyl glyoxal

megly

850

C₃H₄O₂

propanedial

851

C₃H₄O₂

propenalol

852

HOCHCCHOH

allenediol

aldiol

853

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

854

C₂H₄O₃

trioxolane124

triox

855

HOCH₂COOH

Hydroxyacetic acid

hac

856

CH₂CHCONH₂

Acrylamide

c79061

857

CH₅N₃S

Hydrazinecarbothioamide

c79196

858

H₂NCH₂COOH

Glycine

glycine

859

C₄H₆O

cis-2-butenal

butenal2c

860

C₄H₆O

Cyclobutanone

cbutone

861

C₄H₆O

Furan, 2,3-dihydro-

furan23h

862

C₄H₆O

Furan, 2,5-dihydro-

furan25h

863

CH₂CHOCHCH₂

Vinyl ether

vinylether

864

CHOCHCHCH₃

2-Butenal

butenal2

865

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

866

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

867

C₂H₆N₂O

Urea, methyl-

c598505

868

C₃H₆O₂

1,3-Dioxolane

dioxolane

869

CH₃CH₂COOH

Propanoic Acid

propanoic

870

CH₃COOCH₃

methyl acetate

aame

871

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

872

C₃H₇NO

dimethylformamide

dmf

873

C₃H₇NO

Propanamide

propanam

874

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

875

C₄H₈O

Cyclobutanol

c2919235

876

C₄H₈O

Furan, tetrahydro-

thf

877

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

878

CH₃COCH₂CH₃

2-Butanone

buta2one

879

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

880

CHOCH₂CH₂CH₃

Butanal

butanal

881

C₃H₈O₂

1,3-Propanediol

c504632

882

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

883

C₃H₈O₂

Methane, dimethoxy-

c109875

884

C₃H₈O₂

Propylene glycol

c57556

885

C₃H₈S₂

1,3-Propanedithiol

c109808

886

C₄H₁₀O

1-Butanol

butanol1

887

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

888

C₄H₁₀O

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

butanol2

889

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

890

C₄H₁₀O

Ethoxy ethane

etoet

891

C₄H₁₀O

Propane, 2-methoxy-

c598538

892

C₄H₁₀O⁺

1-Butanol cation

butanol1+

893

C₂H₅SC₂H₅

Diethyl sulfide

etset

894

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

895

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

896

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

897

FNO₃

Fluorine nitrate

fno3

898

ClONO₂

Chlorine nitrate

clono2

899

TiCl₄

Titanium tetrachloride

ticl4

900

ClO₄^-

perchlorate anion

clo4-

901

BF₄^-

tetrafluoroboron anion

bf4-

902

ClFO₃

Perchloryl fluoride

clfo3

903

SO₂F₂

Sulfuryl fluoride

so2f2

904

SO₂Cl₂

Sulfuryl chloride

so2cl2

905

F₃NO

Nitrogen trifluoride oxide

f3no

906

F₃PO

Phosphoryl fluoride

pf3o

907

Cl₃PO

Phosphoryl chloride

pcl3o

908

CF₄

Carbon tetrafluoride

cf4

909

SiF₄

Silicon tetrafluoride

sif4

910

CFCl₃

Trichloromonofluoromethane

cfcl3

911

CCl₄

Carbon tetrachloride

ccl4

912

CCl₄⁺

Carbon tetrachloride cation

ccl4+

913

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

914

SiCl₄

Silane, tetrachloro-

sicl4

915

CF₃I

trifluoroiodomethane

cf3i

916

CBrCl₃

Methane, bromotrichloro-

cbrcl3

917

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

918

GeCl₄

Germanium Tetrachloride

gecl4

919

CCl₃I

trichloroiodomethane

ccl3i

920

CFClBrI

fluorochlorobromoiodomethane

cfclbri

921

CF₂I₂

difluorodiiodomethane

cf2i2

922

CCl₂I₂

dichlorodiiodomethane

ccl2i2

923

CBr₃I

tribromoiododmethane

cbr3i

924

GeBr₄

Germanium tetrabromide

gebr4

925

CI₄

tetraiodomethane

ci4

926

SiI₄

silicon tetraiodide

sii4

927

SCl₄

Sulfur tetrachloride

scl4

928

C₂HF₃

Trifluoroethylene

c2hf3

929

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

930

CHClCCl₂

Trichloroethylene

chclccl2

931

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

932

HClO₄

perchloric acid

hclo4

933

HSO₃F

Fluorosulfonic acid

hso3f

934

CF₃OH

trifluoromethanol

cf3oh

935

CHClCCHCl

1,3-dichloroallene

chclcchcl

936

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

937

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

938

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

939

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

940

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

941

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

942

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

943

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

944

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

945

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

946

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

947

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

948

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

949

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

950

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

951

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

952

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

953

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

954

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

955

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

956

CH₃CClCHCH₃

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

bute2cl2e

957

CH₃CClCHCH₃

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

bute2cl2z

958

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

959

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

960

C₄H₉F

1-fluorobutane

butaf1

961

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

962

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

963

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

964

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

965

XeF₄

Xenon tetrafluoride

xef4

966

C₆H₄

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

c6h4e

967

C₆H₄

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

c6h4z

968

C₆H₄

Benzyne

benzyne

969

C₆H₅

phenyl

970

C₆H₅^-

phenyl anion

phenyl-

971

C₆H₆

2,4-Hexadiyne

hexadiyne

972

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

973

C₆H₆

Benzene

benzene

974

C₆H₆

Trimethylenecycopropane

tmcp

975

C₆H₆⁺

Benzene cation

c6h6+

976

C₆H₈

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

c821078

977

C₆H₈

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

hexatri135

978

C₆H₈

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

hetr234c

979

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

980

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

981

C₆H₈

3-Methylenecyclopentene

c930267

982

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

983

C₆H₈

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

c30830207

984

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

985

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

986

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

987

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

988

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

989

C₆H₁₀

1,5-Hexadiene

c592427

990

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

991

C₆H₁₀

1-Hexyne

hexyne1

992

C₆H₁₀

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

hexdi24ee

993

C₆H₁₀

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

hexdi24ez

994

C₆H₁₀

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

hexdi24zz

995

C₆H₁₀

2-Hexyne

c764352

996

C₆H₁₀

cyclohexene

997

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

998

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

999

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1000

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1001

C₆H₁₂

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

dmcb12t

1002

C₆H₁₂

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

dmcb13t

1003

C₆H₁₂

(E)-2-Hexene

e2hexene

1004

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1005

C₆H₁₂

(E)-hex-3-ene

e3hexene

1006

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1007

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1008

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1009

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1010

C₆H₁₂

3-methylenepentane

c760214

1011

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1012

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1013

C₆H₁₂

Cyclohexane

cyclohexane

1014

C₆H₁₂

Cyclopentane, methyl-

c96377

1015

C₆H₁₂

Ethylcyclobutane

c4806615

1016

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1017

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1018

C₆H₁₄

Hexane

hexane

1019

C₆H₁₄

Pentane, 2-methyl-

penta2

1020

C₆H₁₄

Pentane, 3-methyl-

penta3

1021

C₄N₂

2-Butynedinitrile

c4n2

1022

C₂H₂N₄

sym-tetrazine

ttz

1023

C₃H₃N₃

1,3,5-Triazine

triazine135

1024

CH₃N₅

5-Aminotetrazole

c4418615

1025

C₄H₄N₂

1,3-Diazine

diazine13

1026

C₄H₄N₂

Pyrazine

pyrazine

1027

C₄H₄N₂

Pyridazine

pyridazine

1028

C₄H₄N₂

Succinonitrile

c110612

1029

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1030

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1031

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1032

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1033

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1034

C₅H₅N

Pyridine

pyridine

1035

B₃N₃H₆

borazine

1036

C₆H₆

Fulvene

fulvene

1037

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1038

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1039

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1040

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1041

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1042

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1043

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1044

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1045

C₅H₉N

Pentanenitrile

c110598

1046

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1047

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1048

C₅H₁₁N

Cyclopentanamine

cypentam

1049

C₅H₁₁N

Piperidine

piper

1050

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1051

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1052

Li₂CO₃

Lithium Carbonate

li2co3

1053

Na₂CO₃

Sodium Carbonate

na2co3

1054

C₂O₄^--

oxalate anion

c2o4

1055

N₂O₄

Dinitrogen tetroxide

n2o4

1056

C₂H₃NO₃

Oxamic acid

oxamic

1057

C₄H₄O₂

2(5H)-Furanone

furanone

1058

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1059

C₂H₄N₂O₂

Oxalamide

oxalamide

1060

C₂H₄CO₃

Ethylene carbonate

etco3

1061

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1062

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1063

C₂H₄O₄

Formic acid dimer

fadimer

1064

C₄H₅NO

3-Methylisoxazole

isox3m

1065

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1066

C₄H₅NS

4-Methylthiazole

c693958

1067

C₅H₆O

2-methylfuran

furan2m

1068

C₅H₆O

3-Methylfuran

furan3m

1069

C₅H₆S

Thiophene, 2-methyl-

c554143

1070

C₅H₆S

Thiophene, 3-methyl-

c616444

1071

C₄H₆O₂

γ–Butyrolactone

c96480

1072

C₄H₆O₂

2,3-Butanedione

c431038

1073

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1074

C₄H₆O₂

Crotonic Acid

crot

1075

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1076

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1077

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1078

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1079

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1080

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1081

C₄H₆OS

Vinyl sulfoxide

c1115157

1082

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1083

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1084

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1085

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1086

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1087

C₄H₇NO

2-Pyrrolidinone

c616455

1088

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1089

C₄H₇NO

Methacrylamide

c79390

1090

C₄H₇NO

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

c1120645

1091

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1092

C₃H₇ONO

Propyl nitrite

prono

1093

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1094

CH₃CH(NH₂)COOH

Alanine

alanine

1095

CH₃NHCH₂COOH

Sarcosine

sarcosine

1096

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1097

NH₂COOC₂H₅

Urethane

urethane

1098

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1099

C₅H₈O

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

c1487156

1100

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1101

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1102

C₄H₈O₂

1,3-Dioxane

dioxan13

1103

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1104

C₄H₈O₂

1,4-Dioxane

dioxan14

1105

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1106

C₄H₈OS

s-Ethyl thioacetate

c625605

1107

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1108

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1109

C₄H₉NO

Butanamide

c541355

1110

C₄H₉NO

Propanamide, 2-methyl-

c563837

1111

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1112

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1113

C₅H₁₀O

2-Pentanone

mpk

1114

C₅H₁₀O

Cyclopentanol

c96413

1115

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1116

C₅H₁₀O

Pentanal

pal

1117

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1118

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1119

C₅H₁₀S

Cyclopentanethiol

c1679078

1120

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1121

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1122

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1123

C₄H₁₀O₂

1,3-Butanediol

budiol13

1124

C₄H₁₀O₂

1,4-Butanediol

budiol14

1125

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1126

C₄H₁₀OS

Diethyl sulfoxide

c70291

1127

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1128

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1129

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1130

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1131

C₅H₁₂O

1-Pentanol

pentanol1

1132

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1133

C₅H₁₂O

2-Pentanol

peol2

1134

C₅H₁₂O

3-Pentanol

pentan3ol

1135

C₅H₁₂O

Butane, 1-methoxy-

meobu

1136

C₅H₁₂O

Propane, 1-ethoxy-

proet

1137

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1138

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1139

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1140

C₅H₁₂S

1-Pentanethiol

c110667

1141

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1142

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1143

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1144

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1145

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1146

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1147

C₅H₁₂S

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

c6163640

1148

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1149

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1150

B₂F₄

Diboron tetrafluoride

b2f4

1151

C₂F₄

Tetrafluoroethylene

c2f4

1152

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1153

C₂FCl₃

fluorotrichloroethene

c2fcl3

1154

C₂Cl₄

Tetrachloroethylene

c2cl4

1155

PF₅

Phosphorus pentafluoride

pf5

1156

AsF₅

Arsenic pentafluoride

asf5

1157

PCl₅

Phosphorus pentachloride

pcl5

1158

SF₅

Sulfur pentafluoride

sf5

1159

SbCl₅

Antimony pentachloride

sbcl5

1160

BrF₅

bromine pentafluoride

brf5

1161

ClF₅

chlorinepentafluoride

clf5

1162

IF₅

pentafluoroiodine

if5

1163

CF₃CHO

trifluoroacetaldehyde

cf3cho

1164

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1165

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1166

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1167

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1168

CF₃COOH

trifluoroacetic acid

cf3cooh

1169

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1170

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1171

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1172

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1173

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1174

C₄H₈Cl₂

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

c2211678

1175

C₄H₈Cl₂

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

c4028562

1176

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1177

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1178

C₆H₅CH₂

benzyl radical

benzyl

1179

C₆H₅CH₃

toluene

1180

C₇H₈

cycloheptatriene

cht

1181

C₇H₈

Norbornadiene

norbor

1182

C₇H₈

Quadricyclane

qucy

1183

C₇H₁₂

Norbornane

nor

1184

C₇H₁₄

cycloheptane

c7h14

1185

C₇H₁₆

2-methylhexane

2mhex

1186

C₇H₁₆

3-methylhexane

hex3m

1187

C₇H₁₆

heptane

1188

C₆H₇N

2-Methylpyridine

1189

C₆H₅NH₂

aniline

1190

C₆H₁₃N

2-Methylpiperidine

pip2m

1191

C₆H₁₃N

cyclohexanamine

cham

1192

C₆H₁₅N

triethylamine

tea

1193

N₂O₅

Dinitrogen pentoxide

n2o5

1194

C₄H₂O₃

Maleic Anhydride

malan

1195

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1196

C₅H₄O₂

furfural

1197

C₆H₅O

phenoxy radical

phenoxy

1198

C₅H₅NO

2(1H)-Pyridinone

c72762006

1199

C₅H₅NO

2(3H)-Pyridinone

c9000048

1200

C₅H₅NO

2(5H)-Pyridinone

c9000037

1201

C₅H₅NO

2-Pyridinol

c109104

1202

C₅H₅NO

3(2H)-Pyridinone

c9000004

1203

C₅H₅NO

3(4H)-Pyridinone

c9000026

1204

C₅H₅NO

3(6H)-Pyridinone

c9000015

1205

C₅H₅NO

3-Pyridinol

c109002

1206

C₅H₅NO

4(1H)-Pryidinone

c9000060

1207

C₅H₅NO

4(3H)-Pryidinone

c9000059

1208

C₅H₅NO

4-Pyridinol

c626642

1209

C₆H₅OH

phenol

1210

C₆H₆O

2,4-Cyclohexadienone

c24599573

1211

C₆H₅SH

Benzenethiol

phsh

1212

HO₂CCHNH₂CH₂OH

Serine

serine

1213

C₄H₈O₂S

Sulfolane

sulfolane

1214

CH(C₂H₃)₃

trivinyl methane

tvm

1215

C₆H₁₀O

cyclohexanone

chexo

1216

C₆H₁₂O

hexanal

c6h12o

1217

C₃H₇OC₃H₇

di-n-propyl ether

propr

1218

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1219

SF₅Cl

sulfur chloropentafluoride

sf5cl

1220

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1221

CF₃CHCl₂

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

cf3chcl2

1222

CHCl₂CClF₂

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

chcl2cclf2

1223

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1224

C₆H₅F

Fluorobenzene

bzf

1225

C₆H₅Cl

chlorobenzene

bzcl

1226

C₆H₅Br

bromobenzene

bzbr

1227

C₈H₆

Calicene

calicene

1228

C₆H₅CCH

phenylacetylene

phac

1229

C₈H₆

benzocyclobutadiene

bcbd

1230

C₈H₆

Pentalene

pentalene

1231

C₆H₅CHCH₂

Styrene

styrene

1232

C₈H₈

cubane

1233

C₈H₈

cyclooctatetraene

cot

1234

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1235

CH₃C₆H₄CH₃

meta-xylene

mxylene

1236

CH₃C₆H₄CH₃

paraxylene

pxylene

1237

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1238

C₈H₁₆

cyclooctane

cyclooct

1239

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1240

C₈H₁₈

Octane

c8h18

1241

C₆H₅CN

phenyl cyanide

phcn

1242

C₆H₁₂N₂

Triethylenediamine

ted

1243

C₄O₄^--

squarate dianion

c4o4--

1244

S₈

Octasulfur

1245

C₆H₄O₂

parabenzoquinone

pbq

1246

C₄H₄N₂O₂

Uracil

uracil

1247

C₆H₅CHO

benzaldehyde

benzal

1248

C₆H₅OCH₃

Anisole

anisole

1249

C₅H₉NO₂

Proline

proline

1250

C₆H₁₂O₂

Methyl pivalate

c598981

1251

C₆H₁₂O₂

Hexanoic acid

hexa

1252

C₄F₄

tetrafluorcyclobutadiene

c4f4

1253

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1254

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1255

CF₂ClCF₂Cl

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

cf2clcf2cl

1256

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1257

CF₂ClCFCl₂

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

cf2clcfcl2

1258

CF₃CCl₃

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

cf3ccl3

1259

C₂F₆

hexafluoroethane

c2f6

1260

IF₇

Iodine heptafluoride

if7

1261

C₆H₄F₂

metadifluorobenzene

mdfb

1262

C₆H₄F₂

orthodifluorobenzene

odfb

1263

C₆H₄F₂

1,4-difluorobenzene

pdfb

1264

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1265

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1266

C₉H₈

Indene

indene

1267

C₉H₈

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

snt

1268

C₉H₁₂

n-propyl benzene

prbz

1269

C(CN)₄

tetracyanomethane

c5n4

1270

C₅H₄N₄

purine

1271

C₈H₇N

Indole

indole

1272

C₃H₃N₃O₃

cyanuric acid

cyanuric

1273

C₆H₅NO₂

Nitrobenzene

c6h5no2

1274

C₆H₅COOH

benzoic acid

benzo

1275

CH₃COC₆H₅

acetophenone

acph

1276

C₃Cl₃N₃

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

c3cl3n3

1277

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1278

C₁₀H₈

Azulene

azu

1279

C₁₀H₁₆

adamantane

1280

C₆N₄

Tetracyanoethylene

tcne

1281

C₆N₄^-

tetracyanoethylene anion

tcne-

1282

C₁₀H₂₂

Decane

decane

1283

C₄F₆

perfluorobutadiene

c4f6

1284

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1285

C₃F₈

perfluoropropane

c3f8

1286

Fe(CO)₅

Iron pentacarbonyl

ipc

1287

Fe(C₅H₅)₂

ferrocene

fecp2

1288

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1289

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1290

C₁₂H₈

Acenaphthylene

acenaph

1291

C₁₂H₁₀

biphenyl

1292

C₁₂H₁₀

Heptalene

heptalene

1293

C₆H₁₂O₆

Inositol

inositol

1294

C₆F₆

hexafluorobenzene

c6f6

1295

C₁₃H₁₀

Fluorene

fluorene

1296

C₁₄H₁₀

Anthracene

anth

1297

C₁₄H₁₀

Phenanthrene

phenanthrene

1298

C₁₄H₁₄

Bibenzyl

bibenzyl

1299

C₁₂H₁₀N₂

azobenzene

1300

C₁₆H₁₀

Pyrene

pyrene

1301

C₁₈H₁₂

Tetracene

tetracene

1302

C₁₉H₁₆

Triphenylmethane

tpm

1303

C₂₄H₁₂

Coronene

coronene

1304

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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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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