CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD=FULL /cc-pVTZ

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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	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	CaH	Calcium monohydride	²Σ	C_∞v
27	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
28	TiH	Titanium monohydride	⁴Φ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	ScH	Scandium monohydride	¹Σ	C_∞v
50	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
51	GaH	Gallium monohydride	¹Σ	C_∞v
52	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
53	BH₂^-	boron dihydride anion	³B₁	C_2v
54	BH₂^-	boron dihydride anion	¹A₁	C_2v
55	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
56	BH₃	boron trihydride	¹A₁^'	D_3h
57	BH₃⁺	boron trihydride cation	²B₂	C_2v
58	BH₃⁺	boron trihydride cation		C_2v
59	AlH₃	aluminum trihydride	¹A₁^'	D_3h
60	AlH₃^-	aluminum trihydride anion		C_3v
61	ScH₃	Scandium trihydride	¹A₁^'	D_3h
62	ScH₃	Scandium trihydride	¹A₁	C_3v
63	GaH₃	Gallium trihydride	¹A₁^'	D_3h
64	BH₄	borohydride	²B₂	C_2v
65	BH₄^-	borohydride anion	¹A₁	T_d
66	C	Carbon atom	³P₀	K_h
67	C	Carbon atom	³P₁	K_h
68	C^-	Carbon atom anion	²D	K_h
69	C⁺	Carbon atom cation	²P	K_h
70	Si	Silicon atom	³P	K_h
71	Si	Silicon atom	¹S	K_h
72	Si^-	Silicon atom anion	⁴S	K_h
73	Si⁺	Silicon atom cation	²P	K_h
74	Ge	Germanium atom	³P	K_h
75	Ge^-	Germanium anion	⁴S	K_h
76	Ge⁺	Germanium cation	²P	K_h
77	CH	Methylidyne	²Π_1/2	C_∞v
78	SiH	Silylidyne	²Π	C_∞v
79	SiH^-	silicon monohydride anion	³Σ	C_∞v
80	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
81	GeH	germylidene	²Π	C_∞v
82	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
83	CH₂	Methylene	³B₁	C_2v
84	CH₂	Methylene	³Σ_G	D_∞h
85	CH₂	Methylene	¹A₁	C_2v
86	CH₂^-	methylene anion	²B₁	C_2v
87	CH₂⁺	methylene cation	²A₁	C_2v
88	CH₂⁺	methylene cation	²Π	D_∞h
89	SiH₂	silicon dihydride	¹A₁	C_2v
90	SiH₂	silicon dihydride	³B₁	C_2v
91	GeH₂	germylene	¹A₁	C_2v
92	GeH₂^-	germylene anion	²B₁	C_2v
93	CH₃	Methyl radical	²A₁	D_3h
94	CH₃^-	methyl anion	¹A₁	C_3v
95	CH₃⁺	methyl cation	¹A₁^'	D_3h
96	SiH₃	Silyl radical	²A₁	C_3v
97	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
98	GeH₃	Germyl radical	²A₁	C_3v
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CH₄^-	Methane anion	²A₁	C_3v
106	CHD₃	methane-d3	¹A₁	C_3v
107	SiH₂D₂	silane-d2
108	SiH₄	Silane	¹A₁	T_d
109	GeH₄	Germane	¹A₁	T_d
110	SiH₅⁺	Silane, protonated
111	N	Nitrogen atom	⁴S	K_h
112	N	Nitrogen atom	²D	K_h
113	N⁺	Nitrogen atom cation	³P	K_h
114	P	Phosphorus atom	⁴S	K_h
115	V	Vanadium atom	⁴F	K_h
116	V⁺	Vanadium atom cation	⁵D	K_h
117	As	Arsenic atomic	⁴S	K_h
118	As^-	Arsenic anion	³P	K_h
119	As⁺	Arsenic cation	³P	K_h
120	PH	phosphorus monohydride	³Σ^-	C_∞v
121	AsH	Arsenic monohydride	³Σ	C_∞v
122	AsH	Arsenic monohydride	¹Σ	C_∞v
123	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
124	NH₂	Amino radical	²B₁	C_2v
125	NH₂⁺	Amino cation	³B₁	C_2v
126	NH₂⁺	Amino cation	¹A₁	C_2v
127	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
128	NH₃	Ammonia	¹A₁	C_3v
129	NH₃^-	Ammonia anion	²A₁	C_3v
130	NH₃⁺	ammonia cation	²A₂^"	D_3h
131	PH₃	Phosphine	¹A₁	C_3v
132	PH₃⁺	Phosphine cation	²A₁	C_3v
133	AsH₃	Arsine	¹A₁	C_3v
134	AsH₃⁺	Arsine cation	²A₁	C_3v
135	AsH₄⁺	Arsonium
136	NH₄	Ammonium radical
137	NH₄⁺	ammonium cation	¹A₁	T_d
138	PH₄	Phosphoranyl radical
139	PH₄⁺	phosphonium cation
140	O	Oxygen atom	³S	K_h
141	O⁺	Oxygen atom cation	⁴S	K_h
142	S	Sulfur atom	³P	K_h
143	S	Sulfur atom
144	S^-	Sulfur atom anion	²P	K_h
145	S⁺	Sulfur atom cation	⁴S	K_h
146	Se	Selenium atom	³P	K_h
147	Se^-	Selenium atom anion	²P	K_h
148	Se⁺	Selenium atom cation	⁴S	K_h
149	OH	Hydroxyl radical	²Π	C_∞v
150	OH^-	hydroxide anion	¹Σ	C_∞v
151	OH⁺	hydoxyl cation	³Σ	C_∞v
152	DS	Mercapto-d	²Π	C_∞v
153	HS	Mercapto radical	²Π	C_∞v
154	HS^-	mercapto anion	¹Σ	C_∞v
155	HS⁺	sulfur monohydride cation	³Σ	C_∞v
156	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
157	HSe	Selenium monohydride	²Π	C_∞v
158	HSe^-	selenium monohydride anion	¹Σ	C_∞v
159	HSe⁺	selenium monohydride cation	³Σ	C_∞v
160	D₂O	Deuterium oxide	¹A₁	C_2v
161	H₂O	Water	¹A₁	C_2v
162	H₂O^-	water anion	²A₁	C_2v
163	H₂O^-	water anion	²A^'	C_s
164	H₂O⁺	water cation	²B₁	C_2v
165	HDO	Water-d1	¹A₁	C_2v
166	H₂S	Hydrogen sulfide	¹A₁	C_2v
167	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
168	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
169	H₂Se	Hydrogen selenide	¹A₁	C_2v
170	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
171	H₃O⁺	hydronium cation	¹A₁	C_3v
172	H₃S⁺	Sulfonium cation	¹A₁	C_3v
173	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
174	F	Fluorine atom	²P	K_h
175	F^-	Fluorine atom anion	¹S	K_h
176	F⁺	Fluorine atom cation	³S	K_h
177	F⁺	Fluorine atom cation	¹D	K_h
178	Cl	Chlorine atom	²P	K_h
179	Cl^-	Chlorine atom anion	¹S	K_h
180	Cl⁺	Chlorine atom cation	³P	K_h
181	Cl⁺	Chlorine atom cation	¹D	K_h
182	Br	Bromine atom	²P	K_h
183	Br^-	Bromine atom anion	¹S	K_h
184	Br⁺	Bromine atom cation	³P	K_h
185	HF	Hydrogen fluoride	¹Σ	C_∞v
186	HF^-	hydrogen fluoride anion	²Σ	C_∞v
187	HF⁺	hydrogen fluoride cation	²Π	C_∞v
188	HCl	Hydrogen chloride	¹Σ	C_∞v
189	HCl^-	hydrogen chloride anion	²Σ	C_∞v
190	HCl⁺	hydrogen chloride cation	²Π	C_∞v
191	HBr	hydrogen bromide	¹Σ	C_∞v
192	HBr^-	hydrogen bromide anion	²Σ	C_∞v
193	HBr⁺	hydrogen bromide cation	²Π	C_∞v
194	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
195	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
196	Ne	Neon atom	¹S	K_h
197	Ne	Neon atom
198	Ne⁺	Neon atom cation	²P	K_h
199	Ar	Argon atom	¹S	K_h
200	Kr	Krypton atom	¹S	K_h
201	Kr⁺	Krypton cation	²P	K_h
202	HeLi⁺	Helium Lithium cation
203	NeH	neon hydrogen	²Σ	C_∞v
204	ArH⁺	Argon hydride cation	¹Σ	C_∞v
205	KrH⁺	Protonated Krypton	¹Σ	C_∞v
206	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
207	Li₂	Lithium diatomic	¹Σ_g	D_∞v
208	NaLi	lithium sodium	¹Σ	C_∞v
209	Na₂	Sodium diatomic	¹Σ_g	D_∞h
210	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
211	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
212	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
213	Be₂	Beryllium diatomic	³Π_g	D_∞h
214	BeMg	Beryllium Magnesium	¹Σ	C_∞v
215	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
216	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
217	LiB	Lithium boride	³Π	C_∞v
218	LiAl	Lithium Aluminum
219	NaAl	Sodium aluminum	¹Σ	C_∞v
220	BeB	Beryllium monoboride	²Π	C_∞v
221	B₂	Boron diatomic	³Σ_g	D_∞h
222	B₂	Boron diatomic	¹Σ_g	D_∞h
223	B₂	Boron diatomic	⁵Σ_u	D_∞h
224	B₂⁺	Boron diatomic cation	²Π	D_∞h
225	BAl	Boron Aluminum	³Σ	C_∞v
226	BGa	Boron Gallium	³Σ	C_∞v
227	AlGa	Aluminum Gallium	³Σ	C_∞v
228	AlGa	Aluminum Gallium	¹Σ	C_∞v
229	Ga₂	Gallium diatomic	³P_iu
230	HBBH	Diborane(2)	³Σ_G	D_∞h
231	LiBH₄	Lithium borohydride	¹A₁	C_3v
232	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
233	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
234	B₂H₆	Diborane	¹A_g	D_2h
235	B₂H₆⁺	Diborane cation
236	Al₂H₆	dialane	¹A_G	D_2h
237	Ga₂H₆	digallane	¹A_G	D_2h
238	LiC	Lithium Carbide	⁴Σ	C_∞v
239	BeC	Beryllium Carbide	³Σ^-	C_∞v
240	BeC	Beryllium Carbide
241	CaC	Calcium monocarbide
242	BC	boron monocarbide	⁴Σ^-	C_∞v
243	AlC	Aluminum carbide	⁴Σ	C_∞v
244	BSi	Boron silicide	⁴Σ	C_∞v
245	BSi	Boron silicide	²Σ	C_∞v
246	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
247	C₂	Carbon diatomic	³Σ_g^-
248	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
249	SiC	silicon monocarbide	³Σ	C_∞v
250	SiC	silicon monocarbide	¹Σ	C_∞v
251	GeC	Germanium monocarbide	¹Σ	C_∞v
252	SiGe	Silicon Germanium
253	C₂H	Ethynyl radical	²Σ	C_∞v
254	C₂H^-	Ethynyl anion	¹Σ	C_∞v
255	C₂H₂	Acetylene	¹Σ_g	D_∞h
256	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
257	C₂H₂⁺	acetylene cation
258	CCH₂	vinylidene	³B₂	C_2v
259	H₂CC^-	vinylidene anion
260	HCCH^-	acetylene anion
261	HCCH^-	acetylene anion
262	Si₂H₂	disilyne
263	Si₂H₂	disilyne
264	Si₂H₂	disilyne
265	Si₂H₂	disilyne
266	CH₃Li	methyl lithium	¹A₁	C_3v
267	CH₂BH	methyleneborane	¹A₁	C_2v
268	C₂H₃	vinyl	²A^'	C_s
269	C₂H₃^-	vinyl anion	¹A^'	C_s
270	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
271	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
272	C₂H₄	Ethylene	¹A_g	D_2h
273	C₂H₄^-	Ethylene anion	²A_g	C_2h
274	C₂H₄⁺	Ethylene cation	²B₃	D₂
275	Si₂H₄	Disilene
276	Si₂H₄	Disilene
277	Si₂H₄	Disilene
278	CH₃BH₂	methylborane	¹A^'	C_s
279	C₂H₅	Ethyl radical	²A^'	C_s
280	C₂H₅^-	Ethyl anion	¹A^'	C_s
281	C₂H₆	Ethane	¹A_1g	D_3d
282	C₂H₆	Ethane	¹A₁^'	D_3h
283	Si₂H₆	disilane	¹E_u	D_3d
284	GeH₃CH₃	methyl germane	¹A₁	C_3v
285	LiN	Lithium Nitride	³Σ	C_∞v
286	LiP	Lithium monophosphide
287	LiP	Lithium monophosphide
288	BeN	Beryllium mononitride	⁴Σ	C_∞v
289	BeN	Beryllium mononitride	²Π	C_∞v
290	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
291	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
292	MgN	Magnesium Nitride
293	MgN	Magnesium Nitride
294	BP	Boron monophosphide	³Π	C_∞v
295	BP	Boron monophosphide	¹Σ	C_∞v
296	AlP	Aluminum monophosphide	³Σ	C_∞v
297	AlP	Aluminum monophosphide	³Π	C_∞v
298	AlP	Aluminum monophosphide	¹Σ	C_∞v
299	GaN	Gallium mononitride	³Π	C_∞v
300	GaN	Gallium mononitride	¹Σ	C_∞v
301	GaP	Gallium monophosphide	³Σ	C_∞v
302	GaP	Gallium monophosphide	¹Σ	C_∞v
303	GaAs	Gallium arsenide	³Π
304	GaAs	Gallium arsenide	¹Σ
305	BN	boron nitride	³Π	C_∞v
306	BN	boron nitride	¹Σ	C_∞v
307	CN	Cyano radical	²Σ	C_∞v
308	CN^-	cyanide anion	¹Σ	C_∞v
309	SiP	Silicon monophosphide	²Π	C_∞v
310	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
311	N₂	Nitrogen diatomic
312	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
313	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
314	PN	Phosphorus mononitride	¹Σ	C_∞v
315	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
316	AsN	Arsenic mononitride	¹Σ	C_∞v
317	AsP	Arsenic monophosphide	¹Σ	C_∞v
318	HNC	hydrogen isocyanide	¹Σ	C_∞v
319	HCN	Hydrogen cyanide	¹Σ	C_∞v
320	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
321	HNC⁺	hydrogen isocyanide cation
322	HCP	Phosphaethyne	¹Σ	C_∞v
323	HCP⁺	Phosphaethyne cation
324	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
325	LiNH₂	lithium amide
326	HBNH	Boranimine	¹Σ	C_∞v
327	CNH₂	Aminomethylidyne radical	²B₂	C_2v
328	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
329	HCNH	methyleneazane	²A^'	CS cis
330	HCNH	methyleneazane	²A^'	CS trans
331	H₂NN	Isodiazene
332	N₂H₂	(E)-diazene	¹A_g	C_2h
333	N₂H₂	(Z)-Diazene	¹A₁	C_2v
334	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
335	CH₂NH	Methanimine	¹A^'	C_s
336	CH₂NH⁺	Methanimine cation
337	CHNH₂	aminomethylene
338	CHNH₂⁺	Aminocarbene cation
339	CH₂PH	Phosphaethene	¹A^'	C_s
340	BH₂NH₂	Boranamine
341	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
342	N₂H₄	Hydrazine	¹A	C₂
343	N₂H₄⁺	hydrazine cation	²A_G	C_2h
344	CH₃NH₂	methyl amine	¹A^'	C_s
345	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
346	CH₃PH₂	Methyl phosphine	¹A^'	C_s
347	SiH₃NH₂	Silane, amino
348	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
349	BH₃PH₃	borane phosphine
350	BH₃NH₃	borane ammonia	¹A₁	C_3v
351	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
352	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
353	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
354	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
355	N₂H₇⁺	ammonia ammonium dimer
356	LiO	lithium oxide	²Σ	C_∞v
357	LiS	Lithium monosulfide	²Π	C_∞v
358	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
359	NaO	sodium monoxide	²Σ	C_∞v
360	NaS	Sodium sulfide	²Π	C_∞v
361	LiSe	Lithium monoselenide
362	BeO	beryllium oxide	¹Σ	C_∞v
363	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
364	CaO	Calcium monoxide	¹Σ	C_∞v
365	CaS	Calcium sulfide	¹Σ	C_∞v
366	BO	boron monoxide	²Σ	C_∞v
367	ScO	Scandium monoxide	²Σ	C_∞v
368	GaO	Gallium monoxide	²Σ	C_∞v
369	GaS	Gallium monosulfide
370	CO	Carbon monoxide	¹Σ	C_∞v
371	CO^-	carbon monoxide anion	²Π	C_∞v
372	CO⁺	carbon monoxide cation	²Σ	C_∞v
373	CS	carbon monosulfide	¹Σ	C_∞v
374	SiO	Silicon monoxide	¹Σ	C_∞v
375	SiS	silicon monosulfide	¹Σ	C_∞v
376	TiO	Titanium monoxide	³Δ	C_∞v
377	CSe	Carbon monoselenide	¹Σ	C_∞v
378	GeO	Germanium monoxide	¹Σ	C_∞v
379	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
380	GeS	Germanium monosulfide	¹Σ	C_∞v
381	SiSe	Silicon Monoselenide
382	SiSe⁺	Silicon Monoselenide cation
383	GeSe	Germanium monoselenide
384	NO	Nitric oxide	²Π	C_∞v
385	NO^-	nitric oxide anion	³Σ	C_∞v
386	NO⁺	nitric oxide cation	¹Σ	C_∞v
387	NS	Mononitrogen monosulfide	²Π	C_∞v
388	NS^-	nitrogen sulfide anion	³Σ	C_∞v
389	PO	Phosphorus monoxide	²Π	C_∞v
390	PS	phosphorus sulfide	²Σ	C_∞v
391	VO	Vanadium monoxide	⁴Σ^-
392	NSe	Nitrogen monoselenide	²Π	C_∞v
393	AsS	Arsenic monosulfide	²Π	C_∞v
394	PSe	Phosphorus monoselenide	²Π	C_∞v
395	AsSe	Arsenic monoselenide	²Π	C_∞v
396	O₂	Oxygen diatomic	³Σ_g	D_∞h
397	O₂	Oxygen diatomic	¹Δ_g	D_∞h
398	O₂^-	oxygen diatomic anion	²Π	D_∞h
399	O₂^--	dioxygen dianion
400	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
401	SO	Sulfur monoxide	³Σ	C_∞v
402	SO	Sulfur monoxide	¹Σ	C_∞v
403	SO⁺	sulfur monoxide cation	²Π	C_∞v
404	S₂	Sulfur diatomic	³Σ_g	D_∞h
405	SeO	Selenium monoxide	³Σ	C_∞v
406	Se₂	Selenium diatomic	³Σ_g	D_∞h
407	LiOH	lithium hydroxide	¹Σ	C_∞v
408	BeOH	beryllium monohydroxide	²A^'	C_s
409	BeOH	beryllium monohydroxide	²Σ	C_∞v
410	HBO	Boron hydride oxide	¹Σ	C_∞v
411	HBS	hydrogen boron sulfide	¹Σ	C_∞v
412	COH	Hydroxymethylidyne
413	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
414	HCO	Formyl radical	²A^'	C_s
415	HCO^-	formyl anion	¹A^'	C_s
416	HCO⁺	Formyl cation	¹Σ	C_∞v
417	HNO	Nitrosyl hydride	¹A^'	C_s
418	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
419	NOH	Hydroxyimidogen	³A^"	C_s
420	NOH⁺	O-protonated nitric oxide	²A^'	C_s
421	HO₂	Hydroperoxy radical	²A^"	C_s
422	HO₂⁺	Hydroperoxy cation	³A^"	C_s
423	HSO⁺	Sulfur Monoxide, S-protonated
424	SOH	Sulfur Hydroxide
425	SOH⁺	Sulfur Monoxide, protonated
426	HS₂	Thiosulfeno radical	²A^"	C_s
427	H₂CO	Formaldehyde	¹A₁	C_2v
428	H₂CO^-	formaldehyde anion	²A^'	C_s
429	H₂CO^-	formaldehyde anion
430	H₂CO⁺	formaldehyde cation	²B₂	C_2v
431	HOCH	hydroxycarbene	¹A^'	CS trans
432	HOCH	hydroxycarbene	¹A^'	CS cis
433	H₂CS	Thioformaldehyde	¹A₁	C_2v
434	H₂CS^-	thioformaldehyde anion
435	H₂CS^-	thioformaldehyde anion
436	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
437	H₂CSe	Selenoformaldehyde
438	H₂NO	nitroxide	²B₁	C_2v
439	H₂NO	nitroxide	²A^'	C_s
440	H₂O₂	Hydrogen peroxide	¹A	C₂
441	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
442	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
443	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
444	H₂OO	water oxide
445	HOSH	hydrogen thioperoxide
446	H₂S₂	Disulfane	¹A	C₂
447	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
448	H₂Se₂	hydrogen diselenide
449	CH₂OH	Hydroxymethyl radical	²A	C₁
450	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
451	CH₃O^-	methoxy anion	¹A₁	C_3v
452	CH₃O⁺	Methoxy cation	³A₁	C_3v
453	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
454	NH₂OH	hydroxylamine	¹A^'	C_s
455	NH₂OH⁺	Hydroxylamine cation
456	NH₃O	Ammonia Oxide	¹A₁	C_3v
457	H₂POH	Phosphinous acid	¹A₁^'	CS trans
458	H₂POH	Phosphinous acid	¹A₁^'	CS cis
459	H₃PO	Phosphine oxide	¹A₁	C_3v
460	NH₂SH	Thiohydroxylamine
461	NH₂SH	Thiohydroxylamine
462	NH₃S	sulfidoazane
463	CH₃OH	Methyl alcohol	¹A^'	C_s
464	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
465	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
466	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
467	CH₃OH⁺	Methyl alcohol cation	²A	C₁
468	CH₃SH	Methanethiol	¹A^'	C_s
469	CH₃SH⁺	Methanethiol cation	²A^"	C_s
470	SiH₃OH	silanol
471	CH₃SeH	Methane selenol	¹A^'	C_s
472	NH₂OH₂⁺	protonated hydroxylamine
473	NH₃OH⁺	N-protonated hydroxylamine
474	H₂OH₂O	water dimer	¹A^'	C_s
475	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
476	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
477	LiF	lithium fluoride	¹Σ	C_∞v
478	LiCl	lithium chloride	¹Σ	C_∞v
479	NaF	sodium fluoride	¹Σ	C_∞v
480	NaF⁺	sodium fluoride cation	²Σ	C_∞v
481	NaCl	Sodium Chloride	¹Σ	C_∞v
482	LiBr	Lithium Bromide	¹Σ	C_∞v
483	LiF⁺	lithium fluoride cation	²Π	C_∞v
484	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
485	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
486	TiCl	Titanium Monochloride	⁴Σ	C_∞v
487	ZnF	Zinc monofluoride	²Σ	C_∞v
488	CaBr	Calcium monobromide
489	BF	Boron monofluoride	¹Σ	C_∞v
490	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
491	AlCl	Aluminum monochloride	¹Σ	C_∞v
492	ScF	Scandium monofluoride	¹Σ	C_∞v
493	BBr	Boron monobromide	¹Σ	C_∞v
494	GaF	Gallium monofluoride	¹Σ	C_∞v
495	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
496	AlBr	Aluminum monobromide
497	GaCl	Gallium monochloride	¹Σ_G	C_∞v
498	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
499	GaBr	Gallium monobromide
500	CF	Fluoromethylidyne	²Π	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

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

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

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

100

CD₄

methane-d4

¹A₁

T_d

101

CH₂D₂

methane-d2

¹A₁

C_2v

102

CH₃D

methane-d

¹A₁

C_3v

103

CH₄

Methane

¹A₁

T_d

104

CH₄^-

Methane anion

²A₁

T_d

105

CH₄^-

Methane anion

²A₁

C_3v

106

CHD₃

methane-d3

¹A₁

C_3v

107

SiH₂D₂

silane-d2

108

SiH₄

Silane

¹A₁

T_d

109

GeH₄

Germane

¹A₁

T_d

110

SiH₅⁺

Silane, protonated

111

Nitrogen atom

⁴S

K_h

112

Nitrogen atom

²D

K_h

113

N⁺

Nitrogen atom cation

³P

K_h

114

Phosphorus atom

⁴S

K_h

115

Vanadium atom

⁴F

K_h

116

V⁺

Vanadium atom cation

⁵D

K_h

117

Arsenic atomic

⁴S

K_h

118

As^-

Arsenic anion

³P

K_h

119

As⁺

Arsenic cation

³P

K_h

120

phosphorus monohydride

³Σ^-

C_∞v

121

AsH

Arsenic monohydride

³Σ

C_∞v

122

AsH

Arsenic monohydride

¹Σ

C_∞v

123

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

124

NH₂

Amino radical

²B₁

C_2v

125

NH₂⁺

Amino cation

³B₁

C_2v

126

NH₂⁺

Amino cation

¹A₁

C_2v

127

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

128

NH₃

Ammonia

¹A₁

C_3v

129

NH₃^-

Ammonia anion

²A₁

C_3v

130

NH₃⁺

ammonia cation

²A₂^"

D_3h

131

PH₃

Phosphine

¹A₁

C_3v

132

PH₃⁺

Phosphine cation

²A₁

C_3v

133

AsH₃

Arsine

¹A₁

C_3v

134

AsH₃⁺

Arsine cation

²A₁

C_3v

135

AsH₄⁺

Arsonium

136

NH₄

Ammonium radical

137

NH₄⁺

ammonium cation

¹A₁

T_d

138

PH₄

Phosphoranyl radical

139

PH₄⁺

phosphonium cation

140

Oxygen atom

³S

K_h

141

O⁺

Oxygen atom cation

⁴S

K_h

142

Sulfur atom

³P

K_h

143

Sulfur atom

144

S^-

Sulfur atom anion

²P

K_h

145

S⁺

Sulfur atom cation

⁴S

K_h

146

Selenium atom

³P

K_h

147

Se^-

Selenium atom anion

²P

K_h

148

Se⁺

Selenium atom cation

⁴S

K_h

149

Hydroxyl radical

²Π

C_∞v

150

OH^-

hydroxide anion

¹Σ

C_∞v

151

OH⁺

hydoxyl cation

³Σ

C_∞v

152

Mercapto-d

²Π

C_∞v

153

Mercapto radical

²Π

C_∞v

154

HS^-

mercapto anion

¹Σ

C_∞v

155

HS⁺

sulfur monohydride cation

³Σ

C_∞v

156

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

157

HSe

Selenium monohydride

²Π

C_∞v

158

HSe^-

selenium monohydride anion

¹Σ

C_∞v

159

HSe⁺

selenium monohydride cation

³Σ

C_∞v

160

D₂O

Deuterium oxide

¹A₁

C_2v

161

H₂O

Water

¹A₁

C_2v

162

H₂O^-

water anion

²A₁

C_2v

163

H₂O^-

water anion

²A^'

C_s

164

H₂O⁺

water cation

²B₁

C_2v

165

HDO

Water-d1

¹A₁

C_2v

166

H₂S

Hydrogen sulfide

¹A₁

C_2v

167

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

168

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

169

H₂Se

Hydrogen selenide

¹A₁

C_2v

170

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

171

H₃O⁺

hydronium cation

¹A₁

C_3v

172

H₃S⁺

Sulfonium cation

¹A₁

C_3v

173

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

174

Fluorine atom

²P

K_h

175

F^-

Fluorine atom anion

¹S

K_h

176

F⁺

Fluorine atom cation

³S

K_h

177

F⁺

Fluorine atom cation

¹D

K_h

178

Chlorine atom

²P

K_h

179

Cl^-

Chlorine atom anion

¹S

K_h

180

Cl⁺

Chlorine atom cation

³P

K_h

181

Cl⁺

Chlorine atom cation

¹D

K_h

182

Bromine atom

²P

K_h

183

Br^-

Bromine atom anion

¹S

K_h

184

Br⁺

Bromine atom cation

³P

K_h

185

Hydrogen fluoride

¹Σ

C_∞v

186

HF^-

hydrogen fluoride anion

²Σ

C_∞v

187

HF⁺

hydrogen fluoride cation

²Π

C_∞v

188

HCl

Hydrogen chloride

¹Σ

C_∞v

189

HCl^-

hydrogen chloride anion

²Σ

C_∞v

190

HCl⁺

hydrogen chloride cation

²Π

C_∞v

191

HBr

hydrogen bromide

¹Σ

C_∞v

192

HBr^-

hydrogen bromide anion

²Σ

C_∞v

193

HBr⁺

hydrogen bromide cation

²Π

C_∞v

194

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

195

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

196

Neon atom

¹S

K_h

197

Neon atom

198

Ne⁺

Neon atom cation

²P

K_h

199

Argon atom

¹S

K_h

200

Krypton atom

¹S

K_h

201

Kr⁺

Krypton cation

²P

K_h

202

HeLi⁺

Helium Lithium cation

203

NeH

neon hydrogen

²Σ

C_∞v

204

ArH⁺

Argon hydride cation

¹Σ

C_∞v

205

KrH⁺

Protonated Krypton

¹Σ

C_∞v

206

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

207

Li₂

Lithium diatomic

¹Σ_g

D_∞v

208

NaLi

lithium sodium

¹Σ

C_∞v

209

Na₂

Sodium diatomic

¹Σ_g

D_∞h

210

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

211

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

212

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

213

Be₂

Beryllium diatomic

³Π_g

D_∞h

214

BeMg

Beryllium Magnesium

¹Σ

C_∞v

215

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

216

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

217

LiB

Lithium boride

³Π

C_∞v

218

LiAl

Lithium Aluminum

219

NaAl

Sodium aluminum

¹Σ

C_∞v

220

BeB

Beryllium monoboride

²Π

C_∞v

221

B₂

Boron diatomic

³Σ_g

D_∞h

222

B₂

Boron diatomic

¹Σ_g

D_∞h

223

B₂

Boron diatomic

⁵Σ_u

D_∞h

224

B₂⁺

Boron diatomic cation

²Π

D_∞h

225

BAl

Boron Aluminum

³Σ

C_∞v

226

BGa

Boron Gallium

³Σ

C_∞v

227

AlGa

Aluminum Gallium

³Σ

C_∞v

228

AlGa

Aluminum Gallium

¹Σ

C_∞v

229

Ga₂

Gallium diatomic

³P_iu

230

HBBH

Diborane(2)

³Σ_G

D_∞h

231

LiBH₄

Lithium borohydride

¹A₁

C_3v

232

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

233

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

234

B₂H₆

Diborane

¹A_g

D_2h

235

B₂H₆⁺

Diborane cation

236

Al₂H₆

dialane

¹A_G

D_2h

237

Ga₂H₆

digallane

¹A_G

D_2h

238

LiC

Lithium Carbide

⁴Σ

C_∞v

239

BeC

Beryllium Carbide

³Σ^-

C_∞v

240

BeC

Beryllium Carbide

241

CaC

Calcium monocarbide

242

boron monocarbide

⁴Σ^-

C_∞v

243

AlC

Aluminum carbide

⁴Σ

C_∞v

244

BSi

Boron silicide

⁴Σ

C_∞v

245

BSi

Boron silicide

²Σ

C_∞v

246

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

247

C₂

Carbon diatomic

³Σ_g^-

248

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

249

SiC

silicon monocarbide

³Σ

C_∞v

250

SiC

silicon monocarbide

¹Σ

C_∞v

251

GeC

Germanium monocarbide

¹Σ

C_∞v

252

SiGe

Silicon Germanium

253

C₂H

Ethynyl radical

²Σ

C_∞v

254

C₂H^-

Ethynyl anion

¹Σ

C_∞v

255

C₂H₂

Acetylene

¹Σ_g

D_∞h

256

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

257

C₂H₂⁺

acetylene cation

258

CCH₂

vinylidene

³B₂

C_2v

259

H₂CC^-

vinylidene anion

260

HCCH^-

acetylene anion

261

HCCH^-

acetylene anion

262

Si₂H₂

disilyne

263

Si₂H₂

disilyne

264

Si₂H₂

disilyne

265

Si₂H₂

disilyne

266

CH₃Li

methyl lithium

¹A₁

C_3v

267

CH₂BH

methyleneborane

¹A₁

C_2v

268

C₂H₃

vinyl

²A^'

C_s

269

C₂H₃^-

vinyl anion

¹A^'

C_s

270

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

271

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

272

C₂H₄

Ethylene

¹A_g

D_2h

273

C₂H₄^-

Ethylene anion

²A_g

C_2h

274

C₂H₄⁺

Ethylene cation

²B₃

D₂

275

Si₂H₄

Disilene

276

Si₂H₄

Disilene

277

Si₂H₄

Disilene

278

CH₃BH₂

methylborane

¹A^'

C_s

279

C₂H₅

Ethyl radical

²A^'

C_s

280

C₂H₅^-

Ethyl anion

¹A^'

C_s

281

C₂H₆

Ethane

¹A_1g

D_3d

282

C₂H₆

Ethane

¹A₁^'

D_3h

283

Si₂H₆

disilane

¹E_u

D_3d

284

GeH₃CH₃

methyl germane

¹A₁

C_3v

285

LiN

Lithium Nitride

³Σ

C_∞v

286

LiP

Lithium monophosphide

287

LiP

Lithium monophosphide

288

BeN

Beryllium mononitride

⁴Σ

C_∞v

289

BeN

Beryllium mononitride

²Π

C_∞v

290

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

291

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

292

MgN

Magnesium Nitride

293

MgN

Magnesium Nitride

294

Boron monophosphide

³Π

C_∞v

295

Boron monophosphide

¹Σ

C_∞v

296

AlP

Aluminum monophosphide

³Σ

C_∞v

297

AlP

Aluminum monophosphide

³Π

C_∞v

298

AlP

Aluminum monophosphide

¹Σ

C_∞v

299

GaN

Gallium mononitride

³Π

C_∞v

300

GaN

Gallium mononitride

¹Σ

C_∞v

301

GaP

Gallium monophosphide

³Σ

C_∞v

302

GaP

Gallium monophosphide

¹Σ

C_∞v

303

GaAs

Gallium arsenide

³Π

304

GaAs

Gallium arsenide

¹Σ

305

boron nitride

³Π

C_∞v

306

boron nitride

¹Σ

C_∞v

307

Cyano radical

²Σ

C_∞v

308

CN^-

cyanide anion

¹Σ

C_∞v

309

SiP

Silicon monophosphide

²Π

C_∞v

310

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

311

N₂

Nitrogen diatomic

312

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

313

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

314

Phosphorus mononitride

¹Σ

C_∞v

315

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

316

AsN

Arsenic mononitride

¹Σ

C_∞v

317

AsP

Arsenic monophosphide

¹Σ

C_∞v

318

HNC

hydrogen isocyanide

¹Σ

C_∞v

319

HCN

Hydrogen cyanide

¹Σ

C_∞v

320

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

321

HNC⁺

hydrogen isocyanide cation

322

HCP

Phosphaethyne

¹Σ

C_∞v

323

HCP⁺

Phosphaethyne cation

324

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

325

LiNH₂

lithium amide

326

HBNH

Boranimine

¹Σ

C_∞v

327

CNH₂

Aminomethylidyne radical

²B₂

C_2v

328

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

329

HCNH

methyleneazane

²A^'

CS cis

330

HCNH

methyleneazane

²A^'

CS trans

331

H₂NN

Isodiazene

332

N₂H₂

(E)-diazene

¹A_g

C_2h

333

N₂H₂

(Z)-Diazene

¹A₁

C_2v

334

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

335

CH₂NH

Methanimine

¹A^'

C_s

336

CH₂NH⁺

Methanimine cation

337

CHNH₂

aminomethylene

338

CHNH₂⁺

Aminocarbene cation

339

CH₂PH

Phosphaethene

¹A^'

C_s

340

BH₂NH₂

Boranamine

341

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

342

N₂H₄

Hydrazine

¹A

C₂

343

N₂H₄⁺

hydrazine cation

²A_G

C_2h

344

CH₃NH₂

methyl amine

¹A^'

C_s

345

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

346

CH₃PH₂

Methyl phosphine

¹A^'

C_s

347

SiH₃NH₂

Silane, amino

348

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

349

BH₃PH₃

borane phosphine

350

BH₃NH₃

borane ammonia

¹A₁

C_3v

351

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

352

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

353

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

354

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

355

N₂H₇⁺

ammonia ammonium dimer

356

LiO

lithium oxide

²Σ

C_∞v

357

LiS

Lithium monosulfide

²Π

C_∞v

358

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

359

NaO

sodium monoxide

²Σ

C_∞v

360

NaS

Sodium sulfide

²Π

C_∞v

361

LiSe

Lithium monoselenide

362

BeO

beryllium oxide

¹Σ

C_∞v

363

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

364

CaO

Calcium monoxide

¹Σ

C_∞v

365

CaS

Calcium sulfide

¹Σ

C_∞v

366

boron monoxide

²Σ

C_∞v

367

ScO

Scandium monoxide

²Σ

C_∞v

368

GaO

Gallium monoxide

²Σ

C_∞v

369

GaS

Gallium monosulfide

370

Carbon monoxide

¹Σ

C_∞v

371

CO^-

carbon monoxide anion

²Π

C_∞v

372

CO⁺

carbon monoxide cation

²Σ

C_∞v

373

carbon monosulfide

¹Σ

C_∞v

374

SiO

Silicon monoxide

¹Σ

C_∞v

375

SiS

silicon monosulfide

¹Σ

C_∞v

376

TiO

Titanium monoxide

³Δ

C_∞v

377

CSe

Carbon monoselenide

¹Σ

C_∞v

378

GeO

Germanium monoxide

¹Σ

C_∞v

379

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

380

GeS

Germanium monosulfide

¹Σ

C_∞v

381

SiSe

Silicon Monoselenide

382

SiSe⁺

Silicon Monoselenide cation

383

GeSe

Germanium monoselenide

384

Nitric oxide

²Π

C_∞v

385

NO^-

nitric oxide anion

³Σ

C_∞v

386

NO⁺

nitric oxide cation

¹Σ

C_∞v

387

Mononitrogen monosulfide

²Π

C_∞v

388

NS^-

nitrogen sulfide anion

³Σ

C_∞v

389

Phosphorus monoxide

²Π

C_∞v

390

phosphorus sulfide

²Σ

C_∞v

391

Vanadium monoxide

⁴Σ^-

392

NSe

Nitrogen monoselenide

²Π

C_∞v

393

AsS

Arsenic monosulfide

²Π

C_∞v

394

PSe

Phosphorus monoselenide

²Π

C_∞v

395

AsSe

Arsenic monoselenide

²Π

C_∞v

396

O₂

Oxygen diatomic

³Σ_g

D_∞h

397

O₂

Oxygen diatomic

¹Δ_g

D_∞h

398

O₂^-

oxygen diatomic anion

²Π

D_∞h

399

O₂^--

dioxygen dianion

400

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

401

Sulfur monoxide

³Σ

C_∞v

402

Sulfur monoxide

¹Σ

C_∞v

403

SO⁺

sulfur monoxide cation

²Π

C_∞v

404

S₂

Sulfur diatomic

³Σ_g

D_∞h

405

SeO

Selenium monoxide

³Σ

C_∞v

406

Se₂

Selenium diatomic

³Σ_g

D_∞h

407

LiOH

lithium hydroxide

¹Σ

C_∞v

408

BeOH

beryllium monohydroxide

²A^'

C_s

409

BeOH

beryllium monohydroxide

²Σ

C_∞v

410

HBO

Boron hydride oxide

¹Σ

C_∞v

411

HBS

hydrogen boron sulfide

¹Σ

C_∞v

412

COH

Hydroxymethylidyne

413

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

414

HCO

Formyl radical

²A^'

C_s

415

HCO^-

formyl anion

¹A^'

C_s

416

HCO⁺

Formyl cation

¹Σ

C_∞v

417

HNO

Nitrosyl hydride

¹A^'

C_s

418

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

419

NOH

Hydroxyimidogen

³A^"

C_s

420

NOH⁺

O-protonated nitric oxide

²A^'

C_s

421

HO₂

Hydroperoxy radical

²A^"

C_s

422

HO₂⁺

Hydroperoxy cation

³A^"

C_s

423

HSO⁺

Sulfur Monoxide, S-protonated

424

SOH

Sulfur Hydroxide

425

SOH⁺

Sulfur Monoxide, protonated

426

HS₂

Thiosulfeno radical

²A^"

C_s

427

H₂CO

Formaldehyde

¹A₁

C_2v

428

H₂CO^-

formaldehyde anion

²A^'

C_s

429

H₂CO^-

formaldehyde anion

430

H₂CO⁺

formaldehyde cation

²B₂

C_2v

431

HOCH

hydroxycarbene

¹A^'

CS trans

432

HOCH

hydroxycarbene

¹A^'

CS cis

433

H₂CS

Thioformaldehyde

¹A₁

C_2v

434

H₂CS^-

thioformaldehyde anion

435

H₂CS^-

thioformaldehyde anion

436

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

437

H₂CSe

Selenoformaldehyde

438

H₂NO

nitroxide

²B₁

C_2v

439

H₂NO

nitroxide

²A^'

C_s

440

H₂O₂

Hydrogen peroxide

¹A

C₂

441

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

442

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

443

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

444

H₂OO

water oxide

445

HOSH

hydrogen thioperoxide

446

H₂S₂

Disulfane

¹A

C₂

447

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

448

H₂Se₂

hydrogen diselenide

449

CH₂OH

Hydroxymethyl radical

²A

C₁

450

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

451

CH₃O^-

methoxy anion

¹A₁

C_3v

452

CH₃O⁺

Methoxy cation

³A₁

C_3v

453

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

454

NH₂OH

hydroxylamine

¹A^'

C_s

455

NH₂OH⁺

Hydroxylamine cation

456

NH₃O

Ammonia Oxide

¹A₁

C_3v

457

H₂POH

Phosphinous acid

¹A₁^'

CS trans

458

H₂POH

Phosphinous acid

¹A₁^'

CS cis

459

H₃PO

Phosphine oxide

¹A₁

C_3v

460

NH₂SH

Thiohydroxylamine

461

NH₂SH

Thiohydroxylamine

462

NH₃S

sulfidoazane

463

CH₃OH

Methyl alcohol

¹A^'

C_s

464

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

465

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

466

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

467

CH₃OH⁺

Methyl alcohol cation

²A

C₁

468

CH₃SH

Methanethiol

¹A^'

C_s

469

CH₃SH⁺

Methanethiol cation

²A^"

C_s

470

SiH₃OH

silanol

471

CH₃SeH

Methane selenol

¹A^'

C_s

472

NH₂OH₂⁺

protonated hydroxylamine

473

NH₃OH⁺

N-protonated hydroxylamine

474

H₂OH₂O

water dimer

¹A^'

C_s

475

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

476

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

477

LiF

lithium fluoride

¹Σ

C_∞v

478

LiCl

lithium chloride

¹Σ

C_∞v

479

NaF

sodium fluoride

¹Σ

C_∞v

480

NaF⁺

sodium fluoride cation

²Σ

C_∞v

481

NaCl

Sodium Chloride

¹Σ

C_∞v

482

LiBr

Lithium Bromide

¹Σ

C_∞v

483

LiF⁺

lithium fluoride cation

²Π

C_∞v

484

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

485

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

486

TiCl

Titanium Monochloride

⁴Σ

C_∞v

487

ZnF

Zinc monofluoride

²Σ

C_∞v

488

CaBr

Calcium monobromide

489

Boron monofluoride

¹Σ

C_∞v

490

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

491

AlCl

Aluminum monochloride

¹Σ

C_∞v

492

ScF

Scandium monofluoride

¹Σ

C_∞v

493

BBr

Boron monobromide

¹Σ

C_∞v

494

GaF

Gallium monofluoride

¹Σ

C_∞v

495

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

496

AlBr

Aluminum monobromide

497

GaCl

Gallium monochloride

¹Σ_G

C_∞v

498

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

499

GaBr

Gallium monobromide

500

Fluoromethylidyne

²Π

C_∞v

501

SiF

silicon monofluoride

²Π

C_∞v

502

SiF^-

silicon monofluoride anion

³Σ

C_∞v

503

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

504

SiCl

Clorosilylidyne

²Π

C_∞v

505

CBr

Carbon monobromide

²Π

C_∞v

506

GeF

Germanium monofluoride

²Π

C_∞v

507

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

508

GeCl

Germanium monochloride

²Π

C_∞v

509

GeCl⁺

Germanium monochloride cation

510

SiBr

Silicon monobromide

²Π

C_∞v

511

SiBr⁺

Silicon monobromide cation

512

NCl

nitrogen monochloride

³Σ

C_∞v

513

AsF

Arsenic monofluoride

³Σ

C_∞v

514

AsF

Arsenic monofluoride

¹Δ

C_∞v

515

NBr

nitrogen monobromide

³Σ^-

C_∞v

516

AsCl

Arsenic monochloride

³Σ

C_∞v

517

PBr

Phosphorus monobromide

518

Oxygen monofluoride

²Π

C_∞v

519

ClO

Monochlorine monoxide

²Π

C_∞v

520

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

521

Monosulfur monofluoride

²Π

C_∞v

522

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

523

SCl

sulfur monochloride

²Π

C_∞v

524

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

525

BrO

Bromine monoxide

²Π

C_∞v

526

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

527

BrO⁺

Bromine monoxide cation

528

SeF

Selenium monofluoride

²Π

C_∞v

529

SBr

Sulfur monobromide radical

530

SBr⁺

Sulfur monobromide cation

531

SeCl

Selenium monochloride

²Π

C_∞v

532

SeBr

Selenium monobromide

533

BrCl

Bromine monochloride

¹Σ

C_∞v

534

F₂

Fluorine diatomic

¹Σ_g

D_∞h

535

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

536

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

537

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

538

ClF⁺

clorine monofluoride cation

²Π

C_∞v

539

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

540

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

541

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

542

BrF

Bromine monofluoride

¹Σ

C_∞v

543

Br₂

Bromine diatomic

¹Σ_g

D_∞h

544

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

545

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

546

HCF

Fluoromethylene

¹A^'

C_s

547

HCF

Fluoromethylene

³A^"

C_s

548

HCCl

Chloromethylene

¹A^'

C_s

549

HCCl

Chloromethylene

³A^"

C_s

550

HSiF

fluorosilylene

551

HSiCl

Chlorosilylene

552

HSiBr

monobromosilylene

553

HOF

Hypofluorous acid

¹A^'

C_s

554

HOCl

hypochlorous acid

¹A^'

C_s

555

HOCl⁺

hypochlorous acid cation

556

HOBr

Hypobromous acid

¹A^'

C_s

557

HOBr⁺

Hypobromous acid cation

²A^"

C_s

558

F₂H⁺

Fluorine, protonated

¹A^'

C_s

559

ClFH⁺

Chlorine fluoride, F-protonated

560

FClH⁺

Chlorine fluoride, Cl-protonated

561

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

562

CH₂Br

bromomethyl radical

563

CH₂F

fluoromethyl radical

²A

C_s

564

CH₂F⁺

fluoromethyl cation

565

CH₂Cl⁺

chloromethyl cation

566

CH₂Cl

chloromethyl radical

²A^'

C_s

567

CH₂Cl

chloromethyl radical

²B₁

C_2v

568

NH₂Cl

chloramine

¹A^'

C_s

569

CH₃F⁺

methyl fluoride cation

570

CD₃F

methylfluoride-d3

¹A₁

C_3v

571

CH₃F

Methyl fluoride

¹A₁

C_3v

572

CD₃Cl

methyl chloride d3

¹A₁

C_3v

573

CH₃Cl

Methyl chloride

¹A₁

C_3v

574

SiH₃F

monofluorosilane

¹A₁

C_3v

575

SiH₃Cl

chlorosilane

¹A₁

C₁

576

CH₃Br

methyl bromide

¹A₁

C_3v

577

GeH₃F

monofluorogermane

578

GeH₃Cl

monochlorogermane

579

SiH₃Br

bromosilane

¹A₁

C_3v

580

NH₃Cl⁺

protonated monochloroammonia

581

CH₃ClH⁺

methyl chloride, protonated

582

NH₄Cl

Ammonium chloride

583

LiNe⁺

Lithium Neon cation

584

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

585

Ar₂

Argon diatomic

¹S_g

D_∞h

586

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

587

Li₃

Lithium trimer

²B₂

C_2v

588

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

589

C₃

carbon trimer

¹Σ_g

D_∞h

590

C₃

carbon trimer

¹A₁

C_2v

591

SiC₂

Silicon dicarbide

592

C₃H₃

cyclopropenyl radical

²A^'

C_s

593

C₃H₄

cyclopropene

¹A₁

C_2v

594

CH₂CCH₂

allene

¹A₁

D_2d

595

CH₃CCH

propyne

¹A^'

C_3v

596

C₃H₅

Allyl radical

²A₂

C_2v

597

C₃H₅

Allyl radical

²A^"

C_s

598

CH₃CHCH

1-propenyl radical

²A^'

C_s

599

C₃H₆

Cyclopropane

¹A₁^'

D_3h

600

CH₂CHCH₃

Propene

¹A^'

C_s

601

C₃H₇

n-Propyl radical

²A^"

C₁

602

CH₃CHCH₃

Isopropyl radical

²A

C₂

603

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

604

C₃H₈

Propane

¹A₁

C_2v

605

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

606

Si₃H₈

trisilane

607

LiCN

lithium cyanide

¹Σ

C*V LiCN

608

LiCN

lithium cyanide

¹A^'

C_s

609

LiCN

lithium cyanide

¹Σ

C*V LiNC

610

NaCN

Sodium Cyanide

¹Σ

C_∞v

611

NaCN

Sodium Cyanide

¹A

C_s

612

NaCN

Sodium Cyanide

¹Σ

C_∞v

613

ZnCN

Zinc monocyanide

²Σ

C_∞v

614

ZnNC

Zinc isocyanide

²Σ

C_∞v

615

AlCN

Aluminum monocyanide

616

AlNC

Aluminum isocyanide

617

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

618

CNN

Diazocarbene

619

NCN

Cyanoimidogen

³Σ_g

D_∞h

620

NCN

Cyanoimidogen

¹Σ_g

D_∞h

621

N₃

azide radical

²Π_g

D_∞h

622

N₃⁺

azide cation

³Σ_g

D_∞h

623

N₃⁺

azide cation

³Σ

C_∞v

624

HCCN

cyanomethylene

³A^"

C_s

625

HCCN

cyanomethylene

³Σ

C_∞v

626

HCCN

cyanomethylene

627

HN₃

hydrogen azide

¹A^'

C_s

628

HN₃⁺

Hydrazoic acid cation

629

HNCNH

diiminomethane

¹A

C₂

630

NH₂CN

cyanamide

¹A₁

C_2v

631

HNNNH⁺

1,2-Triazadienium

632

NH₂NN⁺

hydrazoic acid, protonated

633

CH₃CN

Acetonitrile

¹A₁

C_3v

634

CH₃CN^-

acetonitrile anion

²E

C_3v

635

CH₃CN^-

acetonitrile anion

²A^'

C_s

636

CH₃NC

methyl isocyanide

¹A₁

C_3v

637

CHNCH₂

2H-Azirine

638

CHNHCH

1H-Azirine

639

H₂CCNH

Ethenimine

640

H₂CNCH

methyleneaminomethylene

641

HCCNH₂

Ethynamine

642

HCNCH₂⁺

2H-Azirine cation

643

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

644

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

645

NH₂CNH⁺

cyanamide, cn protonated

646

NH₃CN⁺

cyanamide, amine protonated

647

CH₂CHNH

vinylazine

²A^"

CS cis

648

CH₂CHNH

vinylazine

²A^"

CS trans

649

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

650

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

651

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

652

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

653

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

654

CH₃CH₂NH₂

Ethylamine

655

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

656

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

657

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

658

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

659

Li₂O

dilithium oxide

¹Σ_g

D_∞h

660

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

661

Li₂S

dilithium sulfide

¹A₁

C_2v

662

Na₂O

disodium monoxide

¹Σ_g

Linear

663

Na₂O

disodium monoxide

¹A₁

C_2v

664

Na₂S

Sodium sulfide

665

Na₂S

Sodium sulfide

666

LiO₂

Lithium dioxide

667

NaO₂

Sodium superoxide

668

CCO

Dicarbon monoxide

³Σ

C_∞v

669

CCO

Dicarbon monoxide

¹Π

C_∞v

670

NCO

isocyanato radical

²Π

C_∞v

671

N₂O

Nitrous oxide

¹Σ

C_∞v

672

N₂O^-

Nitrous oxide anion

²A^'

C_s

673

NNS

Nitrogen sulfide

¹Σ

C_∞v

674

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

675

CO₂

Carbon dioxide

¹Σ_g

D_∞h

676

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

677

OCS

Carbonyl sulfide

¹Σ

C_∞v

678

CS₂

Carbon disulfide

¹Σ_g

D_∞h

679

CS₂^-

Carbon disulfide anion

²A₁

C_2v

680

TiO₂

Titanium dioxide

¹A₁

C_2v

681

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

682

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

683

OCSe

Carbonyl selenide

¹Σ

C_∞v

684

SCSe

Carbon sulfide selenide

685

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

686

CSe₂

Carbon diselenide

¹A₁

D_∞h

687

NO₂

Nitrogen dioxide

²A₁

C_2v

688

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

689

NSO

sulfinyl amidogen

690

SNO

Nitrogen oxide sulfide

691

AsO₂

Aresenic dioxide

²A₁

C_2v

692

O₃

Ozone

¹A₁

C_s

693

SO₂

Sulfur dioxide

¹A₁

C_2v

694

SSO

Disulfur monoxide

¹A^'

C_s

695

S₃

Sulfur trimer

¹A₁

C_2v

696

S₃

Sulfur trimer

697

S₃⁺

Sulfur trimer cation

²B₂

C_2v

698

SeO₂

Selenium dioxide

¹A₁

C_2v

699

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

700

HCCO

ketenyl radical

²Π

C_∞v

701

HCCO

ketenyl radical

²A^"

C_s

702

HCNO

fulminic acid

¹Σ

C_∞v

703

HCNO

fulminic acid

¹A^'

C_s

704

HNCS

Isothiocyanic acid

705

HNCS

Isothiocyanic acid

706

HSCN

thiocyanic acid

¹A^'

C_s

707

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

708

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

709

HCOO

formate neutral radical

²A^'

C_s

710

HOCO

Hydrocarboxyl radical

¹A^'

cis

711

HOCO

Hydrocarboxyl radical

¹A^'

trans

712

O₃H⁺

protonated ozone

¹A^'

C_s

713

O₃H⁺

protonated ozone

714

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

715

C₂H₂O

Oxirene

¹A₁

C_2v

716

CH₂CO

Ketene

¹A₁

C_2v

717

CH₂CS

Thioketene

718

Be(OH)₂

Beryllium hydroxide

719

Be(OH)₂

Beryllium hydroxide

720

NH₂NO

Nitrosamide

¹A

C₁

721

CH₂O₂

Dioxirane

¹A₁

C_2v

722

H₂COO

Dioxymethyl radical

²A^'

C_s

723

H₂COO⁺

dioxymethyl cation

²A^'

C_s

724

HCOOH

Formic acid

¹A^'

C_s

725

HCOOH

Formic acid

726

H₂O₃

Hydrogen trioxide

¹A

C₂

727

HSSSH

trisulfane

¹A^'

C_s

728

NaOCH₃

Sodium methoxide

¹A₁

C_3v

729

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

730

BH₃CO

Borane carbonyl

¹A₁

C_3v

731

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

732

CH₂COH⁺

ketene, protonated

733

CH₂NOH

formaldoxime

¹A^'

C_s

734

CH₃NO

nitrosomethane

¹A^'

C_s

735

CHONH₂

formamide

¹A^'

Planar

736

CHONH₂

formamide

¹A

Non-Planar

737

CNOH₃

1,2-oxaziridine

¹A

C₁

738

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

739

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

740

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

741

CHSNH₂

thioformamide

742

NHCHSH

Methanimidothioic acid

743

C₂H₄O

Ethylene oxide

¹A₁

C_2v

744

C₂H₄O⁺

ethylene oxide cation

745

CH₃CHO

Acetaldehyde

¹A^'

C_s

746

CH₃CHO⁺

acetaldehyde cation

747

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

748

C₂H₄S

Thiirane

¹A₁

C_2v

749

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

750

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

751

NH₂CHOH⁺

Formamide, O-protonated

752

CH₂(OH)₂

methanediol

¹A

C₂

753

CH₃SSH

Hydrogen methyl disulfide

754

HSCH₂SH

Methanedithiol

755

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

756

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

757

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

758

NH₂CH₂OH

aminomethanol

759

CH₃CH₂OH

Ethanol

¹A^'

C_s

760

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

761

CH₃CH₂SH

ethanethiol

¹A^'

C_s

762

CH₃CH₂SH

ethanethiol

¹A

C₁

763

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

764

CH₃SCH₃⁺

dimethyl sulfide cation

765

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

766

CuF₂

Copper difluoride

²Π_g

D_∞h

767

CNF

iso cyanogen fluoride

¹Σ

C_∞v

768

FCN

Cyanogen fluoride

¹Σ

C_∞v

769

ClCN

chlorocyanogen

¹Σ

C_∞v

770

BrCN

Cyanogen bromide

¹Σ

C_∞v

771

FBO

Boron monofluoride monoxide

772

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

773

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

774

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

775

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

776

BeBr₂

Beryllium bromide

777

CaBr₂

Calcium dibromide

778

FCO

Carbonyl fluoride

²A^'

C_s

779

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

780

ClCO

carbonyl monochloride

²A^'

C_s

781

BF₂

Boron difluoride radical

²A₁

C_2v

782

FNO

Nitrosyl fluoride

¹A^'

C_s

783

ClNO

Nitrosyl chloride

¹A^'

C_s

784

FNS

Thionitrosyl fluoride

¹A^'

C_s

785

FSN

Thiazyl fluoride

¹A^'

C_s

786

OPCl

Phosphorus oxychloride

787

CF₂

Difluoromethylene

¹A₁

D_∞h

788

CFCl

chlorofluoromethylene

¹A^'

C_s

789

SiF₂

Silicon difluoride

¹A₁

C_2v

790

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

791

GeF₂

Germanium difluoride

¹A₁

C_2v

792

GeCl₂

Germanium dichloride

¹A₁

C_2v

793

CBr₂

dibromomethylene

¹A₁

C_2v

794

CBr₂

dibromomethylene

³B₁

C_2v

795

FOO⁺

Fluorine dioxide cation

796

OClO

Chlorine dioxide

²B₁

D_∞h

797

OClO^-

Chlorine dioxide anion

¹A^'

C_s

798

ClSO

Sulfur chloride oxide

²A^"

C_s

799

BrOO

Bromine dioxide

800

OBrO

Bromine dioxide radical

²B₁

C_2v

801

PF₂

Phosphorus difluoride

802

PF₂⁺

Phosphorus difluoride cation

803

FClO

chlorosyl fluoride

¹A^'

C_s

804

F₂O

Difluorine monoxide

¹A₁

C_2v

805

ClOF

Chlorine hypofluorite

¹A^'

C_s

806

SF₂

sulfur difluoride

¹A₁

C_2v

807

SF₂^-

sulfur difluoride anion

²A^'

C_s

808

SF₂^-

sulfur difluoride anion

²Π

D_∞h

809

SCl₂

Sulfur dichloride

¹A₁

C_2v

810

SeF₂

Selenium difluoride

811

SeCl₂

Selenium Dichloride

812

SBr₂

Sulfur dibromide

813

SeBr₂

Selenium dibromide

814

F₃^-

trifluoride anion

¹Σ_g

D_∞h

815

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

816

Br₃^-

tribromide anion

817

SFCl

Sulfur chloride fluoride

818

HCCF

Fluoroacetylene

¹Σ

C_∞v

819

HCCCl

Chloroacetylene

¹Σ

C_∞v

820

HCCBr

bromoacetylene

¹Σ

C_∞v

821

HFCO

formyl fluoride

¹A^'

C_s

822

HFCO⁺

formyl fluoride cation

²A^'

C_s

823

CHCl₂

dichloromethyl radical

²B₁

C_2v

824

CHCl₂

dichloromethyl radical

²A^'

C_s

825

CHF₂

difluoromethyl radical

²A

C_s

826

CHF₂⁺

difluoromethyl cation

827

CHFCl

Chlorofluoromethyl radical

828

CHFCl⁺

Chlorofluoromethyl cation

829

CHCl₂⁺

dichloromethyl cation

830

CHBr₂

dibromomethyl radical

831

NHF₂

difluoramine

832

NHCl₂

dichloroamine

833

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

834

CH₂FCl

fluorochloromethane

¹A^'

C_s

835

SiH₂F₂

difluorosilane

836

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

837

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

838

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

839

CH₂Br₂

dibromomethane

¹A₁

C_2v

840

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

841

CH₃MgBr

Methyl Magnesium Bromide

842

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

843

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

844

C₂H₃Br

vinyl bromide

¹A^'

C_s

845

CH₂FOH

fluoromethanol

846

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

847

CHClCH₃

1-chloroethyl radical

²A

C₁

848

C₂H₅F

fluoroethane

¹A^'

C_s

849

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

850

C₂H₅Br

Ethyl bromide

¹A^'

C_s

851

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

852

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

853

C₄

Carbon tetramer

³Σ_g

D_∞h

854

C₄

Carbon tetramer

855

C₄H₂

Diacetylene

¹Σ_g

D_∞h

856

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

857

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

858

C₄H₄

cyclobutadiene

¹A_g

D_2h

859

C₄H₄

Tetrahedrane

860

C₄H₆

Cyclobutene

¹A₁

C_2v

861

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

862

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

863

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

864

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

865

C₄H₈

methylcyclopropane

¹A^'

C_s

866

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

867

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

868

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

869

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

870

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

871

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

872

Li₃N

trilithium nitride

¹A^'

D_3h

873

Li₃N

trilithium nitride

¹A₁

C_3v

874

C₂N₂

Cyanogen

¹Σ_g

D_∞h

875

As₄

Arsenic tetramer

¹A₁

T_d

876

HCCCN

Cyanoacetylene

¹Σ

C_∞v

877

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

878

H₂CNCN

cyanamide, methylene

879

HNCCNH

Ethenediimine

880

C₃H₃N

acrylonitrile

¹A^'

C_s

881

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

882

CH₃N₃

methyl azide

¹A^'

C_s

883

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

884

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

885

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

886

C₂H₅CN

ethyl cyanide

¹A^'

C_s

887

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

888

H₂NCHCHNH₂

diaminoethylene

889

C₃H₇N

Cyclopropylamine

¹A^'

C₁

890

CH₇N₃

triaminomethane

891

C₄H₈

cyclobutane

¹A₁

D_2d

892

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

893

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

894

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

895

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

896

N(SiH₃)₃

trisilylamine

897

(CH₃)₃NH⁺

protonated trimethyl amine

898

C₃O

Tricarbon monoxide

¹Σ

C_∞v

899

ONNO

NO dimer

¹A_g

trans C2H

900

ONNO

NO dimer

¹A₁

cis C2V

901

S₂N₂

Disulfur dinitride

¹A_G

D_2h

902

CS₃^--

Carbonotrithioate

903

NO₃^-

nitrate anion

¹A₁^'

D_3h

904

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

905

SO₃

Sulfur trioxide

¹A₁^'

D_3h

906

SO₃^--

Sulfate dianion

907

SeO₃

selenium trioxide

¹A₁^'

D_3h

908

S₄

Sulfur tetramer

909

S₄

Sulfur tetramer

910

S₄

Sulfur tetramer

911

HNO₃

Nitric acid

¹A^'

C_s

912

NH₂NO₂

nitramide

¹A^'

C_s

913

C₃H₂O

Propadienal

914

C₃H₂O

Propadienal

915

C₂H₂O₂

Ethanedial

¹A_g

C_2h

916

H₂SO₃

Sulfurous acid

¹A^'

C_s

917

CH₃NCO

methylisocyante

918

HOCH₂CN

cyanomethanol

919

CH₃NO₂

Methane, nitro-

¹A^'

C_s

920

CH₃ONO

Methyl nitrite

¹A^'

C₁

921

NH₂COOH

Carbamic acid

¹A^'

C_s

922

NH₂COOH

Carbamic acid

¹A

C₁

923

H₃AlO₃

Aluminum hydroxide

924

C₃H₄O

Cyclopropanone

¹A₁

C_2v

925

CH₂CHCHO

Acrolein

¹A^'

C_s

926

CH₂CHCHO

Acrolein

927

NH₂CONH₂

Urea

¹A

C₂

928

NH₂CONH₂

Urea

¹A^'

C_s

929

NH₂CONH₂

Urea

¹A₁

C_2v

930

CH₃COOH

Acetic acid

¹A^'

C_s

931

CH₃OCHO

methyl formate

¹A^'

C_s

932

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

933

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

934

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

935

CH₃COCH₂

Acetonyl radical

²A^"

C_s

936

CH₂C(OH)NH₂

1-amino vinyl alchohol

937

CH₃C(OH)=NH

Ethaninidic acid

938

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

939

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

940

CH₃CONH₂

Acetamide

¹A^'

C₁

941

HCONHCH₃

N-methylformamide

¹A^'

CS cis

942

HCONHCH₃

N-methylformamide

¹A^'

CS trans

943

CH₃CSNH₂

Ethanethioamide

944

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

945

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

946

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

947

C₃H₅OH

Cyclopropanol

¹A

C₁

948

C₃H₆O

2-Propen-1-ol

¹A

C₁

949

C₃H₆O

Acetone enol

¹A^'

C_s

950

C₃H₆O

Oxetane

¹A₁

C_2v

951

C₃H₆O

Oxetane

¹A^'

C_s

952

C₃H₆O

Propylene oxide

¹A

C₁

953

CH₃CH₂CHO

Propanal

¹A^'

C_s

954

CH₃COCH₃^-

acetone anion

²A^'

C_s

955

C₃H₆S

Thietane

¹A^'

C_s

956

C₃H₆S

Thiirane, methyl-

¹A

C₁

957

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

958

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

959

C₃H₇OH

1-Propanol

¹A^'

C_s

960

C₃H₇OH

1-Propanol

961

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

962

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

963

Li₂F₂

Lithium fluoride dimer

964

FNO₂

Nitryl fluoride

¹A₁

C_2v

965

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

966

ClNO₂

Nitryl chloride

¹A₁

C_2v

967

ClONO

chlorine nitrite

¹A^'

CS cis

968

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

969

CF₂O

Carbonic difluoride

¹A₁

C_2v

970

CF₂O⁺

Carbonic difluoride cation

971

CCl₂O

Phosgene

¹A₁

C_2v

972

Cl₂CS

Thiophosgene

¹A₁

C_2v

973

BF₃

Borane, trifluoro-

¹A^'

D_3h

974

BF₃⁺

boron trifluoride cation

²B₂

C_2v

975

BF₃⁺

boron trifluoride cation

976

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

977

BClF₂

Chlorodifluoroborane

978

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

979

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

980

BCl₃⁺

Boron Trichloride cation

981

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

982

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

983

BBr₃

Boron tribromide

¹A₁^'

D_3h

984

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

985

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

986

CF₂Cl

difluorochloromethyl radical

987

SiF₃

Silicon trifluoride radical

²A₁

C_3v

988

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

989

CFCl₂

dichlorofluoromethyl radical

990

CBr₃

tribromomethyl radical

991

FOOF

Perfluoroperoxide

¹A

C₂

992

ClO₂F

Chloryl fluoride

¹A^'

C_s

993

F₂SO

Thionyl Fluoride

¹A^'

C_s

994

ClOOCl

Dichlorine dioxide

¹A

C₂

995

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

996

SOCl₂

thionyl chloride

¹A^'

C_s

997

SSCl₂

Thiothionyl chloride

998

NF₃

Nitrogen trifluoride

¹A₁

C_3v

999

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1000

NCl₃

nitrogen trichloride

¹A₁

C_3v

1001

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1002

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1003

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1004

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1005

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1006

SF₃

Sulfur trifluoride

²A^'

C_s

1007

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1008

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1009

HClO₃

Chloric Acid

¹A^'

C_s

1010

HClO₃

Chloric Acid

¹A

C₁

1011

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1012

SiHF₃

trifluorosilane

1013

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1014

CDCl₃

trichloromethane-d

¹A₁

C_3v

1015

CHCl₃

Chloroform

¹A₁

C_3v

1016

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1017

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1018

CHFClBr

fluorochlorobromomethane

¹A

C₁

1019

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1020

CHBr₂F

dibromofluoromethane

1021

CHBr₃

bromoform

¹A₁

C_3v

1022

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1023

AsF₃H⁺

Arsenic trifluoride, protonated

1024

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1025

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1026

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1027

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1028

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1029

CHClCHCl

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

¹A₁

C_2v

1030

CHBrCHBr

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

1031

CHBrCHBr

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

1032

CH₃COF

Acetyl fluoride

¹A^'

NULL

1033

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1034

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1035

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1036

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1037

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1038

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1039

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1040

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1041

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1042

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1043

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1044

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1045

CH₂CHCH₂F

Allyl Fluoride

1046

CH₂CHCH₂F

Allyl Fluoride

1047

CH₃CHCHF

trans-1-Fluoro-1-propene

1048

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1049

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1050

CH₂FCH₂OH

2-fluoroethanol

1051

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1052

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1053

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1054

CH₂FCH₂CH₃

1-Fluoropropane

1055

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1056

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1057

B₅H₉

pentaborane9

1058

C₅H₄

pentatetraene

1059

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1060

C₅H₆

Propellane

¹A₁

D_3h

1061

C₅H₈

Bicyclo[1.1.1]pentane

1062

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1063

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1064

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1065

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1066

C₄H₄N

pyrrolide radical

²A₂

C_2v

1067

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1068

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1069

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1070

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1071

C₄H₅N

Pyrrole

¹A₁

C_2v

1072

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1073

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1074

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1075

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1076

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1077

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1078

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1079

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1080

B₂O₃

diboron trioxide

1081

B₂O₃

diboron trioxide

1082

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1083

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1084

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1085

HOONO₂

peroxy nitric acid

¹A

C₁

1086

HSO₄^-

bisulfate anion

¹A^'

C_s

1087

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1088

CHOOCHO

diformyl ether

1089

H₂SeO₄

Selenic acid

¹A

C₂

1090

C₃H₃NO

Isoxazole

¹A^'

C_s

1091

C₃H₃NO

Oxazole

¹A^'

C_s

1092

C₃H₃NS

Thiazole

1093

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1094

C₄H₄Se

selenophene

1095

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1096

HOCHCCHOH

allenediol

¹A

C₂

1097

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1098

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1099

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1100

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1101

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1102

CH₂CHSCHCH₂

Divinyl sulfide

1103

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1104

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1105

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1106

C₄H₁₀O

1-Butanol

¹A^'

C_s

1107

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1108

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1109

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1110

C₄H₉SH

1-Butanethiol

1111

BrONO₂

Bromine nitrate

¹A^'

C_s

1112

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1113

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1114

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1115

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1116

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1117

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1118

CBrCl₂F

bromodichlorofluoromethane

1119

CBr₂ClF

dibromochlorofluoromethane

1120

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1121

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1122

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1123

CBr₄

Carbon tetrabromide

¹A₁

T_d

1124

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1125

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1126

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1127

SeF₄

Selenium tetrafluoride

1128

SCl₄

Sulfur tetrachloride

1129

CF₃OH

trifluoromethanol

¹A^'

C_s

1130

CH₂ClCCCl

1,3-dichloropropyne

1131

CHCl₂CCH

3,3-dichloropropyne

1132

CHCl₂CHO

dichloroacetaldehyde

1133

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1134

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1135

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1136

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1137

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1138

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1139

CH₂FCH₂CH₂F

1,3-difluoropropane

1140

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1141

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1142

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1143

C₂H₂N₂O

Furazan

1144

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1145

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1146

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1147

C₆H₅^-

phenyl anion

¹A₁

C_2v

1148

C₆H₆

Prismane

1149

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1150

C₆H₆

Dewar Benzene

1151

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1152

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1153

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1154

C₆H₈

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

¹A^'

C_2h

1155

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1156

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1157

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1158

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1159

C₆H₁₂

hex-1-ene

¹A^'

C_s

1160

N₃P₃

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

1161

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1162

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1163

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1164

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1165

C₃H₂O₃

vinylene carbonate

1166

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1167

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1168

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1169

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1170

C₅H₆O

2H-Pyran

1171

C₅H₆O

Pentadienal

1172

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1173

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1174

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1175

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1176

C₅H₈O

Cyclopentanone

¹A

C₂

1177

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1178

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1179

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1180

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1181

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1182

C₄F₂

difluorobutadiyne

1183

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1184

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1185

C₂ClF₃

Ethene, chlorotrifluoro-

1186

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1187

CFClCClF

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

¹A_G

C_2h

1188

CFClCFCl

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

¹A₁

C_2v

1189

C₂Br₄

tetrabromoethene

1190

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1191

SiF₅^-

silicon pentafluoride anion

1192

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1193

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1194

SF₅

Sulfur pentafluoride

²A₁

C_4v

1195

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1196

CHFClCHClF

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

¹A_G

C_i

1197

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1198

CHFClCHFCl

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

¹A

C₂

1199

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1200

CHCl₂CHCl₂

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

1201

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1202

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1203

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1204

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1205

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1206

C₄H₈O₂

Butanoic acid

¹A

C₁

1207

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1208

C₇H₁₂

Norbornane

¹A₁

C_2v

1209

CH(CN)₃

tricyanomethane

1210

HN=C=C(CN)₂

Dicyanoketenimine

1211

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1212

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1213

C₅H₈O₂

Acetylacetone

¹A

C₂

1214

C₇H₁₀

Norbornene

1215

C₆H₁₂O

Oxepane

1216

F₂CCCF₂

tetrafluoroallene

1217

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1218

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1219

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1220

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1221

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1222

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1223

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1224

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1225

C₈H₆

Calicene

¹A₁

C_2v

1226

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1227

C₈H₆

Pentalene

¹A_g

C_2h

1228

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1229

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1230

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1231

S₄N₄

Tetrasulfur tetranitride

1232

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1233

C₅H₉NO₂

Proline

¹A

C₁

1234

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1235

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1236

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1237

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1238

C₆H₄Cl₂

1,4-dichlorobenzene

1239

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1240

C₉H₈

Indene

¹A^'

C_s

1241

C₉H₂₀

Nonane

¹A₁

C_2v

1242

C(CN)₄

tetracyanomethane

¹A₁

T_d

1243

C₃F₆

hexafluoropropene

1244

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1245

C₈H₁₈O

1-Octanol

1246

C₁₀H₈

Azulene

¹A₁

C_2v

1247

C₁₀H₈

naphthalene

¹A_g

D_2h

1248

C₁₀H₁₀

bullvalene

1249

C₁₂H₈

biphenylene

¹A_g

D_2h

1250

S₂F₁₀

disulphur decafluoride

1251

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1252

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	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH	Potassium hydride	kh
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	BH₂	boron dihydride	bh2
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃^-	boron trihydride anion	bh3-
48	AlH₃⁺	aluminum trihydride cation	alh3+
49	AlH₄^-	Aluminum tetrahydride anion	alh4-
50	C^-	Carbon atom anion	c-
51	Ti	Titanium atom	ti
52	Ti^-	Titanium atom anion	ti-
53	Ti⁺	Titanium atom cation	ti+
54	Sn	Tin atom	sn
55	Sn⁺	Tin cation	sn+
56	CH^-	methylidyne anion	ch-
57	CH⁺	Methylidyne cation	ch+
58	SiH₂^-	silicon dihydride anion	sih2-
59	SiH₂⁺	silicon dihydride cation	sih2+
60	SiH₃^-	Silyl anion	sih3-
61	CH₄⁺	Methane cation	ch4+
62	SiH₄⁺	Silane cation	sih4+
63	SnH₄	Stannane	snh4
64	N^-	Nitrogen atom anion	n-
65	P^-	Phosphorus atom anion	p-
66	P⁺	Phosphorus atom cation	p+
67	Sb	Antimony atom	sb
68	NH	Imidogen	nh
69	NH^-	Imidogen anion	nh-
70	NH⁺	imidogen cation	nh+
71	PH^-	phosphorus monohydride anion	ph-
72	PH⁺	phosphorus monohydride cation	ph+
73	SbH	Antimony monohydride	sbh
74	ND₂	Amidogen-d2	nd2
75	NH₂^-	amino anion	nh2-
76	PH₂	Phosphino radical	ph2
77	PH₂^-	Phosphino anion	ph2-
78	PH₂⁺	Phosphino cation	ph2+
79	AsH₂	Arsenic dihydride	ash2
80	ND₃	Ammonia-d3	nd3
81	SbH₃	Stibine	sbh3
82	O^-	Oxygen atom anion	o-
83	Cr	Chromium atom	cr
84	Te	Tellurium atom	te
85	Te⁺	Tellurium atom cation	te+
86	DO	Hydroxyl-d	od
87	TeH	Telluryl radical	teh
88	D₂S	Hydrogen sulfide-d2	d2s
89	H₂Te	Hydrogen Telluride	h2te
90	Mn	Manganese atom	mn
91	I	Iodine atom	iodine
92	I^-	Iodine atom anion	iodine-
93	I⁺	Iodine atom cation	iodine+
94	DF	Hydrofluoric acid-d	df
95	DCl	Hydrochloric acid-d	dcl
96	HI	Hydrogen iodide	hi
97	HI⁺	Hydrogen iodide cation	hi+
98	H₂F⁺	dihydrogen fluoride cation	h2f+
99	H₂I⁺	Iodonium	h2i+
100	Ne^-	Neon atom anion	ne-
101	Ar^-	Argon atom anion	ar-
102	Ar⁺	Argon atom cation	ar+
103	Fe	Iron atom	fe
104	Xe	Xenon atom	xe
105	NeH⁺	neon hydrogen cation	neh+
106	XeH⁺	Xenon, protonated	xeh+
107	Co	Cobalt atom	cobalt
108	Ni	Nickel atom	ni
109	Li₂^-	lithium diatomic anion	li2-
110	NaLi^-	lithium sodium anion	lina-
111	NaLi⁺	lithium sodium cation	lina+
112	LiK	Lithium Potassium	lik
113	NaK	Sodium Potassium	nak
114	NaK⁺	Sodium Potassium diatomic cation	nak+
115	K₂	Potassium diatomic	k2
116	Cu₂	Copper diatomic	cu2
117	LiBe	Lithium Beryllium	libe
118	LiMg	Lithium magnesium	limg
119	NaBe	Sodium Beryllium	nabe
120	NaMg	Sodium Magnesium	namg
121	Be₂^-	Beryllium diatomic anion	be2-
122	Be₂⁺	Beryllium diatomic cation	be2+
123	Mg₂^-	magnesium diatomic anion	mg2-
124	Mg₂⁺	magnesium diatomic cation	mg2+
125	B₂^-	Boron diatomic anion	b2-
126	Al₂	Aluminum diatomic	al2
127	Al₂^-	aluminum diatomic anion	al2-
128	Al₂⁺	aluminum diatomic cation	al2+
129	BC^-	boron monocarbide anion	bc-
130	BC⁺	boron monocarbide cation	bc+
131	C₂^-	carbon diatomic anion	c2-
132	SiC^-	silicon monocarbide anion	sic-
133	SiC⁺	silicon monocarbide cation	sic+
134	Si₂	Silicon diatomic	si2
135	Si₂^-	silcon diatomic anion	si2-
136	Si₂⁺	silcon diatomic cation	si2+
137	Ge₂	Germanium diatomic	ge2
138	C₂H⁺	Ethynyl cation	c2h+
139	ZnCH₂	Zinc methylene	znch2
140	CCH₂	vinylidene	vinylidene
141	CuCH₃	monomethyl copper	cuch3
142	ZnCH₃	Zinc monomethyl	znch3
143	CH₃CH	methylmethylene	ch3ch
144	CH₂SiH₂	silaethylene	ch2sih2
145	C₂H₅⁺	Ethyl cation	c2h5+
146	C₂H₆⁺	ethane cation	c2h6+
147	CH₃SiH₃	methyl silane	ch3sih3
148	C₂H₇⁺	Ethane, protonated	c2h7+
149	LiN⁺	Lithium Nitride cation	lin+
150	BeN^-	Beryllium mononitride anion	ben-
151	BN^-	boron nitride anion	bn-
152	AlN^-	aluminum mononitride anion	aln-
153	AlN⁺	aluminum mononitride cation	aln+
154	BN⁺	boron nitride cation	bn+
155	AlN	Aluminum nitride	aln
156	CN⁺	Cyano cation	cn+
157	CP	Carbon monophosphide	cp
158	CP^-	carbon monophosphide anion	cp-
159	CP⁺	carbon monophosphide cation	cp+
160	SiN	Silicon nitride	sin
161	SiN^-	silicon mononitride anion	sin-
162	SiN⁺	silicon mononitride cation	sin+
163	SiP^-	Silicon monophosphide anion	sip-
164	SiP⁺	Silicon monophosphide cation	sip+
165	TiN	Titanium mononitride	tin
166	PN^-	phosphorus nitride anion	pn-
167	PN⁺	phosphorus nitride cation	pn+
168	P₂^-	phosphorus diatomic anion	p2-
169	P₂⁺	phosphorus diatomic cation	p2+
170	SbN	Antimony nitride	sbn
171	As₂	Arsenic diatomic	as2
172	HNB	hydrogen nitrogen boron	hnb
173	HCN^-	Hydrogen cyanide anion	hcn-
174	NNH	Dinitrogen monohydride	nnh
175	HPO	Hydrogen phosphorus oxide	hpo
176	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
177	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
178	H₂CN⁺	hydrocyanonium cation	h2cn+
179	HCNH⁺	N-protonated HCN	hcnh+
180	P₂H₄	Diphosphine	p2h4
181	CH₃NH₃⁺	protonated methylamine	ch3nh3+
182	LiO^-	lithium oxide anion	lio-
183	LiO⁺	lithium oxide cation	lio+
184	NaO^-	sodium oxide anion	nao-
185	NaO⁺	sodium oxide cation	nao+
186	KO	Potassium monoxide	ko
187	KO⁺	Potassium monoxide cation	ko+
188	CuO	Copper Monoxide	cuo
189	BeO^-	Beryllium monoxide anion	beo-
190	BeS	beryllium sulfide	bes
191	MgO	magnesium oxide	mgo
192	MgO^-	magnesium oxide anion	mgo-
193	MgO⁺	magnesium oxide cation	mgo+
194	MgS	magnesium sulfide	mgs
195	MgS^-	magnesium sulfide anion	mgs-
196	MgS⁺	magnesium sulfide cation	mgs+
197	ZnO	zinc monoxide	zno
198	ZnS	Zinc sulfide	zns
199	BeS^-	Beryllium monosulfide anion	bes-
200	BeS⁺	Beryllium monosulfide cation	bes+
201	BO^-	boron monoxide anion	bo-
202	AlO	Aluminum monoxide	alo
203	AlO^-	Aluminum monoxide anion	alo-
204	AlO⁺	aluminum monoxide cation	alo+
205	BS	boron sulfide	bs
206	BS^-	boron monosulfide anion	bs-
207	BS⁺	boron monosulfide cation	bs+
208	AlS	Aluminum sulfide	als
209	AlS^-	aluminum monosulfide anion	als-
210	AlS⁺	aluminum monosulfide cation	als+
211	BO⁺	boron monoxide cation	bo+
212	CS^-	carbon monosulfide anion	cs-
213	CS⁺	carbon monosulfide cation	cs+
214	SiO^-	silicon monoxide anion	sio-
215	SiO⁺	silicon monoxide cation	sio+
216	SiS^-	silicon monosulfide anion	sis-
217	SiS⁺	silicon monosulfide cation	sis+
218	CSe^-	Carbon monoselenide anion	cse-
219	CSe⁺	Carbon monoselenide cation	cse+
220	NS⁺	nitrogen sulfide cation	ns+
221	PO^-	phosphorus monoxide anion	po-
222	PO⁺	phosphorus monoxide cation	po+
223	PS^-	phosphorus monosulfide anion	ps-
224	PS⁺	phosphorus monosulfide cation	ps+
225	AsO	Arsenic monoxide	aso
226	SO^-	sulfur monoxide anion	so-
227	S₂^-	sulfur diatomic anion	s2-
228	S₂⁺	sulfur diatomic cation	s2+
229	SeO^-	selenium monoxide anion	seo-
230	SeO⁺	selenium monoxide cation	seo+
231	SeS	Selenium monosulfide	ses
232	SeS^-	selenium monosulfide anion	ses-
233	SeS⁺	selenium monosulfide cation	ses+
234	TeO	Tellurium monoxide	teo
235	Se₂^-	selenium diatomic anion	se2-
236	Se₂⁺	selenium diatomic cation	se2+
237	Te₂	Tellurium diatomic	te2
238	NaOH	sodium hydroxide	naoh
239	KOH	Potassium hydroxide	koh
240	MgOH	magnesium hydroxide	mgoh
241	CaOH	Calcium monohydroxide	caoh
242	HCS	Thioformyl radical	hcs
243	HCS^-	Thioformyl anion	hcs-
244	HCS⁺	Thioformyl cation	hcs+
245	HNO^-	Nitrosyl hydride anion	hno-
246	HNS	Sulfur imide	hns
247	HNS^-	Sulfur imide anion	hns-
248	HO₂^-	Hydroperoxy anion	ho2-
249	CH₃O	Methoxy radical	ch3o
250	CH₃S	thiomethoxy	ch3s
251	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
252	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
253	H₂ONH₃	Water Ammonia Dimer	h2onh3
254	LiCl^-	lithium chloride anion	licl-
255	LiCl⁺	lithium chloride cation	licl+
256	NaF^-	sodium fluoride anion	naf-
257	KF	Potassium Fluoride	kf
258	NaCl^-	sodium chloride anion	nacl-
259	NaCl⁺	sodium chloride cation	nacl+
260	KCl	Potassium Chloride	kcl
261	CuF	Copper monofluoride	cuf
262	LiBr^-	lithium bromide anion	libr-
263	LiBr⁺	lithium bromide cation	libr+
264	CuCl	Copper monochloride	cucl
265	NaBr	Sodium Bromide	nabr
266	NaBr^-	sodium bromide anion	nabr-
267	NaBr⁺	sodium bromide cation	nabr+
268	KBr	Potassium Bromide	kbr
269	LiI	Lithium Iodide	lii
270	NaI	Sodium Iodide	nai
271	KI	Potassium Iodide	ki
272	LiF^-	lithium fluoride anion	lif-
273	BeF	Beryllium monofluoride	bef
274	BeF⁺	Beryllium monofluoride cation	bef+
275	BeCl	beryllium monochloride	becl
276	MgF	Magnesium monofluoride	mgf
277	MgF^-	magnesium fluoride anion	mgf-
278	CaF	Calcium monofluoride	caf
279	MgCl	magnesium monochloride	mgcl
280	MgCl^-	magnesium monochloride anion	mgcl-
281	MgCl⁺	magnesium monochloride cation	mgcl+
282	CaCl	calcium monochloride	cacl
283	ZnF^-	Zinc monofluoride anion	znf-
284	ZnF⁺	Zinc monofluoride cation	znf+
285	ZnCl	Zinc monochloride	zncl
286	BeCl^-	beryllium monochloride anion	becl-
287	BeCl⁺	beryllium monochloride cation	becl+
288	BF^-	Boron monofluoride anion	bf-
289	BF⁺	Boron monofluoride cation	bf+
290	AlF^-	Aluminum monofluoride anion	alf-
291	AlF⁺	Aluminum monofluoride cation	alf+
292	BCl	boron monochloride	bcl
293	BCl^-	boron monochloride anion	bcl-
294	BCl⁺	boron monochloride cation	bcl+
295	AlCl^-	aluminum monochloride anion	alcl-
296	AlCl⁺	aluminum monochloride cation	alcl+
297	AlI	Aluminum monoiodide	ali
298	CF^-	carbon monofluoride anion	cf-
299	CF⁺	carbon monofluoride cation	cf+
300	CCl	carbon monochloride	ccl
301	CCl^-	carbon monochloride anion	ccl-
302	CCl⁺	carbon monochloride cation	ccl+
303	SiCl^-	silicon monochloride anion	sicl-
304	SiCl⁺	silicon monochloride cation	sicl+
305	NF	nitrogen fluoride	nf
306	NF^-	nitrogen monofluorine anion	nf-
307	NF⁺	nitrogen monofluoirde cation	nf+
308	NCl^-	nitrogen monochloride anion	ncl-
309	NCl⁺	nitrogen monochloride cation	ncl+
310	PF	phosphorus monofluoride	pf
311	PF^-	phosphorus monofluoride anion	pf-
312	PF⁺	phosphorus monofluoride cation	pf+
313	PCl	phosphorus chloride	pcl
314	PCl^-	phosphorus monochloride anion	pcl-
315	PCl⁺	phosphorus monochloride cation	pcl+
316	SbF	Antimony monofluoride	sbf
317	SbCl	Antimony monochloride	sbcl
318	FO^-	flourine oxide anion	fo-
319	FO⁺	fluorine monoxide cation	fo+
320	ClO^-	chlorine monoxide anion	clo-
321	SF^-	sulfur monofluoride anion	sf-
322	SCl^-	sulfur monochloride anion	scl-
323	IO	Iodine monoxide	io
324	ClF^-	clorine monofluoride anion	clf-
325	BrF^-	bromine fluoride anion	brf-
326	BrF⁺	bromine fluoride cation	brf+
327	BrCl^-	bromine chloride anion	brcl-
328	BrCl⁺	bromine chloride cation	brcl+
329	IF	Iodine monofluoride	if
330	ICl	Iodine monochloride	icl
331	IBr	Iodine monobromide	ibr
332	I₂	Iodine diatomic	i2
333	I₂⁺	Iodine diatomic cation	i2+
334	CHBr	bromomethylene	chbr
335	DOCl	Hypochlorous acid-d	docl
336	HOI	Hypoiodous acid	hoi
337	FHF	Hydrogen difluoride	fhf
338	FHF^-	Hydrogen difluoride anion	fhf-
339	NH₂F	monofluoroamine	nh2f
340	H₂F₂	Hydrogen fluoride dimer	h2f2
341	CH₃Cl⁺	Methyl chloride cation	ch3cl+
342	CH₃I	methyl iodide	ch3i
343	SiH₃I	Silyl Iodide	sih3i
344	Ne₂	Neon diatomic	ne2
345	C₃⁺	carbon trimer cation	c3+
346	C₃H₃	Propargyl radical	propargyl
347	C₃H₃^-	Propargyl anion	c3h3-
348	C₃H₃⁺	cyclopropenyl cation	cpr+
349	C₃H₃⁺	Propargyl cation	c3h3+
350	C₃H₅⁺	Allyl cation	allyl+
351	Zn(CH₃)₂	dimethyl zinc	dmz
352	C₃H₇⁺	cyclopropane, protonated	c3h7+
353	KCN	Potassium cyanide	kcn
354	CuCN	Copper cyanide	cucn
355	N₃^-	azide anion	n3-
356	HCNN	diazomethyl radical	hcnn
357	CH₂N₂	diazirine	ch2n2
358	CH₂NN	diazomethane	ch2nn
359	CH₃CN⁺	Acetonitrile cation	ch3cn+
360	NHCHNH₂	aminomethanimine	cn2h4
361	C₂H₅N	Aziridine	c2h5n
362	CH₂CHNH₂	aminoethene	aminoethene
363	CH₂NCH₃	N-methylmethanimine	nmm
364	CH₃CHNH	ethanimine	ethanimine
365	NH₂BHNH₂	diaminoborane	nh2bhnh2
366	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
367	Li₂O⁺	dilithium oxide cation	li2o+
368	CNO^-	fulminate	cno-
369	NCO^-	cyanate	nco-
370	SCN	thiocyanato radical	scn
371	SCN^-	thiocyanide anion	scn-
372	BO₂	Boron dioxide	bo2
373	BO₂^-	Boron dioxide anion	bo2-
374	BO₂⁺	Boron dioxide cation	bo2+
375	N₂O⁺	Nitrous oxide cation	n2o+
376	CO₂^-	Carbon dioxide anion	co2-
377	OCS⁺	Carbonyl sulfide cation	cos+
378	SiO₂	silicon dioxide	sio2
379	CS₂⁺	Carbon disulfide cation	cs2+
380	SCTe	Carbon sulfide Telluride	scte
381	NO₂^-	Nitrogen dioxide anion	no2-
382	PO₂	Phosphorus dioxide	po2
383	PO₂^-	Phosphorus dioxide anion	po2-
384	PO₂⁺	Phosphorus dioxide cation	po2+
385	O₃^-	Ozone anion	o3-
386	O₃⁺	Ozone cation	o3+
387	SO₂^-	Sulfur dioxide anion	so2-
388	SO₂⁺	Sulfur dioxide cation	so2+
389	S₃^-	Sulfur trimer anion	s3-
390	TeO₂	Tellurium Dioxide	teo2
391	CS₂H⁺	Carbon disulfide, protonated	cs2h+
392	HNCO	Isocyanic acid	hnco
393	HOCN	cyanic acid	hocn
394	HCO₂^-	formate anion	hco2-
395	HNNO	nitrosoazane	hnno
396	HOCO⁺	Hydrocarboxyl cation	hoco+
397	HNO₂	Nitrous acid	hno2
398	HNO₂⁺	nitrous acid cation	hno2+
399	CH₂CO⁺	Ketene cation	ch2co+
400	HCCOH	ethynol	hccoh
401	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
402	CH₂CHO	Vinyloxy radical	ch2cho
403	CH₃CO	Acetyl radical	ch3co
404	CH₃CO^-	Acetyl anion	ch3co-
405	CH₃CO⁺	acetyl cation	ch3co+
406	CH₂OOH	CH2OOH radical	ch2ooh
407	CH₃OO	methylperoxy radical	ch3oo
408	CH₃OO^-	methylperoxy anion	ch3oo-
409	CH₃OO⁺	methylperoxy cation	ch3oo+
410	CH₂CHOH	ethenol	ch2choh
411	CH₂CHSH	Ethenethiol	ch2chsh
412	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
413	CH₃OOH	Methyl peroxide	ch3ooh
414	H₂OH₂CO	water formaldehyde dimer	h2oh2co
415	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
416	CH₃CH₂O	Ethoxy radical	ethoxy
417	CH₃OCH₂	methoxymethyl radical	ch3och2
418	CH₃OHH₂O	methanol water dimer	ch3ohh2o
419	H₂OCH₃OH	water methanol dimer	h2och3oh
420	ZnF₂	Zinc difluoride	znf2
421	ICN	Cyanogen iodide	icn
422	MgCl₂	Magnesium dichloride	mgcl2
423	ZnCl₂	Zinc dichloride	zncl2
424	CaF₂	Calcium difluoride	caf2
425	BrNO	Nitrosyl bromide	brno
426	INO	Nitrosyl iodide	ino
427	CF₂^-	Difluoromethylene anion	cf2-
428	CF₂⁺	Difluoromethylene cation	cf2+
429	CCl₂	dichloromethylene	ccl2
430	CCl₂^-	dichloromethylene anion	ccl2-
431	CCl₂⁺	dichloromethylene cation	ccl2+
432	SiCl₂	Dichlorosilylene	sicl2
433	FOO	Dioxygen monofluoride radical	foo
434	ClOO	chloroperoxy radical	cloo
435	ClOO⁺	chloroperoxy cation	cloo+
436	OClO⁺	Chlorine dioxide cation	oclo+
437	ClS₂	Sulfur chloride	cls2
438	NF₂	Difluoroamino radical	nf2
439	NF₂⁺	Difluoroamino cation	nf2+
440	SF₂⁺	sulfur difluoride cation	sf2+
441	Cl₂O	Dichlorine monoxide	cl2o
442	BrOCl	Bromine hypochlorite	brocl
443	BrOBr	Bromine oxide	brobr
444	I₃^-	triiodide	i3-
445	HCCF⁺	fluoroacetylene cation	hccf+
446	COHCl	Formyl chloride	cohcl
447	COHBr	Formyl bromide	cohbr
448	BHF₂	Difluoroborane	bhf2
449	BHCl₂	Borane, dichloro-	bhcl2
450	HOClO	Chlorous acid	hoclo
451	CH₂FI	fluoroiodomethane	ch2fi
452	CH₂ClI	chloroiodomethane	ch2cli
453	CH₂BrI	bromoiodomethane	ch2bri
454	CH₂I₂	Diiodomethane	ch2i2
455	CH₂CHF⁺	fluoroethene cation	ch2chf+
456	C₂H₃I	Vinyl iodide	c2h3i
457	CH₃OCl	methyl hypochlorite	ch3ocl
458	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
459	C₂H₅I	Ethyl iodide	c2h5i
460	XeF₂	Xenon difluoride	xef2
461	C₄⁺	Carbon tetramer cation	c4+
462	H₂CCCCH₂	Butatriene	h2cccch2
463	C₄H₆	1-Methylcyclopropene	c3100047
464	CH₂CHCHCH₂	1,3-Butadiene	c106990
465	CH₃CCCH₃	2-Butyne	c503173
466	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
467	B(CH₃)₃	trimethylborane	bme3
468	Al(CH₃)₃	trimethyl aluminum	tma
469	C(CH₃)₃	Tert-butyl radical	tbutyl
470	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
471	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
472	SiH(CH₃)₃	trimethylsilane	trimsi
473	C₂N₂⁺	Cyanogen cation	c2n2+
474	P₄	Phosphorus tetramer	p4
475	CH₅N₃	Guanidine	guanidine
476	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
477	CH₆N₃⁺	guanidinium	ch6n3+
478	C₃H₇N	Azetidine	azet
479	C₂H₈N₂	Ethylenediamine	ethdiam
480	CH₃NHNHCH₃	dimethyl hydrazine	dmh
481	As(CH₃)₃	trimethyl arsine	tmas
482	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
483	Li₂O₂	dilithium dioxide	li2o2
484	K₂O₂	dipotassium dioxide	k2o2
485	B₂O₂	Diboron dioxide	b2o2
486	CO₃^--	carbonate	co3--
487	NO₃	Nitrogen trioxide	no3
488	SO₃^-	Sulfur trioxide anion	so3-
489	SO₃⁺	Sulfur trioxide cation	so3+
490	TeO₃	Tellurium trioxide	teo3
491	HCO₃^-	bicarbonate anion	hco3-
492	HSO₃	Hydroxysulfonyl radical	hso3
493	C₂H₂CO	cyclopropenone	c2h2co
494	HCCCHO	2-propynal	hcccho
495	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
496	H₂CO₃	Carbonic acid	h2co3
497	H₂CS₃	thiocarbonic acid	h2cs3
498	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
499	C₂H₃NO	Nitrosoethylene	c2h3no
500	CH₃COO^-	acetate anion	ch3coo-

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

Na^-

Sodium atom anion

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 anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

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+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

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

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

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+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

TeH

Telluryl radical

teh

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

100

Ne^-

Neon atom anion

ne-

101

Ar^-

Argon atom anion

ar-

102

Ar⁺

Argon atom cation

ar+

103

Iron atom

104

Xenon atom

105

NeH⁺

neon hydrogen cation

neh+

106

XeH⁺

Xenon, protonated

xeh+

107

Cobalt atom

cobalt

108

Nickel atom

109

Li₂^-

lithium diatomic anion

li2-

110

NaLi^-

lithium sodium anion

lina-

111

NaLi⁺

lithium sodium cation

lina+

112

LiK

Lithium Potassium

lik

113

NaK

Sodium Potassium

nak

114

NaK⁺

Sodium Potassium diatomic cation

nak+

115

K₂

Potassium diatomic

116

Cu₂

Copper diatomic

cu2

117

LiBe

Lithium Beryllium

libe

118

LiMg

Lithium magnesium

limg

119

NaBe

Sodium Beryllium

nabe

120

NaMg

Sodium Magnesium

namg

121

Be₂^-

Beryllium diatomic anion

be2-

122

Be₂⁺

Beryllium diatomic cation

be2+

123

Mg₂^-

magnesium diatomic anion

mg2-

124

Mg₂⁺

magnesium diatomic cation

mg2+

125

B₂^-

Boron diatomic anion

b2-

126

Al₂

Aluminum diatomic

al2

127

Al₂^-

aluminum diatomic anion

al2-

128

Al₂⁺

aluminum diatomic cation

al2+

129

BC^-

boron monocarbide anion

bc-

130

BC⁺

boron monocarbide cation

bc+

131

C₂^-

carbon diatomic anion

c2-

132

SiC^-

silicon monocarbide anion

sic-

133

SiC⁺

silicon monocarbide cation

sic+

134

Si₂

Silicon diatomic

si2

135

Si₂^-

silcon diatomic anion

si2-

136

Si₂⁺

silcon diatomic cation

si2+

137

Ge₂

Germanium diatomic

ge2

138

C₂H⁺

Ethynyl cation

c2h+

139

ZnCH₂

Zinc methylene

znch2

140

CCH₂

vinylidene

141

CuCH₃

monomethyl copper

cuch3

142

ZnCH₃

Zinc monomethyl

znch3

143

CH₃CH

methylmethylene

ch3ch

144

CH₂SiH₂

silaethylene

ch2sih2

145

C₂H₅⁺

Ethyl cation

c2h5+

146

C₂H₆⁺

ethane cation

c2h6+

147

CH₃SiH₃

methyl silane

ch3sih3

148

C₂H₇⁺

Ethane, protonated

c2h7+

149

LiN⁺

Lithium Nitride cation

lin+

150

BeN^-

Beryllium mononitride anion

ben-

151

BN^-

boron nitride anion

bn-

152

AlN^-

aluminum mononitride anion

aln-

153

AlN⁺

aluminum mononitride cation

aln+

154

BN⁺

boron nitride cation

bn+

155

AlN

Aluminum nitride

aln

156

CN⁺

Cyano cation

cn+

157

Carbon monophosphide

158

CP^-

carbon monophosphide anion

cp-

159

CP⁺

carbon monophosphide cation

cp+

160

SiN

Silicon nitride

sin

161

SiN^-

silicon mononitride anion

sin-

162

SiN⁺

silicon mononitride cation

sin+

163

SiP^-

Silicon monophosphide anion

sip-

164

SiP⁺

Silicon monophosphide cation

sip+

165

TiN

Titanium mononitride

tin

166

PN^-

phosphorus nitride anion

pn-

167

PN⁺

phosphorus nitride cation

pn+

168

P₂^-

phosphorus diatomic anion

p2-

169

P₂⁺

phosphorus diatomic cation

p2+

170

SbN

Antimony nitride

sbn

171

As₂

Arsenic diatomic

as2

172

HNB

hydrogen nitrogen boron

hnb

173

HCN^-

Hydrogen cyanide anion

hcn-

174

NNH

Dinitrogen monohydride

nnh

175

HPO

Hydrogen phosphorus oxide

hpo

176

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

177

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

178

H₂CN⁺

hydrocyanonium cation

h2cn+

179

HCNH⁺

N-protonated HCN

hcnh+

180

P₂H₄

Diphosphine

p2h4

181

CH₃NH₃⁺

protonated methylamine

ch3nh3+

182

LiO^-

lithium oxide anion

lio-

183

LiO⁺

lithium oxide cation

lio+

184

NaO^-

sodium oxide anion

nao-

185

NaO⁺

sodium oxide cation

nao+

186

Potassium monoxide

187

KO⁺

Potassium monoxide cation

ko+

188

CuO

Copper Monoxide

cuo

189

BeO^-

Beryllium monoxide anion

beo-

190

BeS

beryllium sulfide

bes

191

MgO

magnesium oxide

mgo

192

MgO^-

magnesium oxide anion

mgo-

193

MgO⁺

magnesium oxide cation

mgo+

194

MgS

magnesium sulfide

mgs

195

MgS^-

magnesium sulfide anion

mgs-

196

MgS⁺

magnesium sulfide cation

mgs+

197

ZnO

zinc monoxide

zno

198

ZnS

Zinc sulfide

zns

199

BeS^-

Beryllium monosulfide anion

bes-

200

BeS⁺

Beryllium monosulfide cation

bes+

201

BO^-

boron monoxide anion

bo-

202

AlO

Aluminum monoxide

alo

203

AlO^-

Aluminum monoxide anion

alo-

204

AlO⁺

aluminum monoxide cation

alo+

205

boron sulfide

206

BS^-

boron monosulfide anion

bs-

207

BS⁺

boron monosulfide cation

bs+

208

AlS

Aluminum sulfide

als

209

AlS^-

aluminum monosulfide anion

als-

210

AlS⁺

aluminum monosulfide cation

als+

211

BO⁺

boron monoxide cation

bo+

212

CS^-

carbon monosulfide anion

cs-

213

CS⁺

carbon monosulfide cation

cs+

214

SiO^-

silicon monoxide anion

sio-

215

SiO⁺

silicon monoxide cation

sio+

216

SiS^-

silicon monosulfide anion

sis-

217

SiS⁺

silicon monosulfide cation

sis+

218

CSe^-

Carbon monoselenide anion

cse-

219

CSe⁺

Carbon monoselenide cation

cse+

220

NS⁺

nitrogen sulfide cation

ns+

221

PO^-

phosphorus monoxide anion

po-

222

PO⁺

phosphorus monoxide cation

po+

223

PS^-

phosphorus monosulfide anion

ps-

224

PS⁺

phosphorus monosulfide cation

ps+

225

AsO

Arsenic monoxide

aso

226

SO^-

sulfur monoxide anion

so-

227

S₂^-

sulfur diatomic anion

s2-

228

S₂⁺

sulfur diatomic cation

s2+

229

SeO^-

selenium monoxide anion

seo-

230

SeO⁺

selenium monoxide cation

seo+

231

SeS

Selenium monosulfide

ses

232

SeS^-

selenium monosulfide anion

ses-

233

SeS⁺

selenium monosulfide cation

ses+

234

TeO

Tellurium monoxide

teo

235

Se₂^-

selenium diatomic anion

se2-

236

Se₂⁺

selenium diatomic cation

se2+

237

Te₂

Tellurium diatomic

te2

238

NaOH

sodium hydroxide

naoh

239

KOH

Potassium hydroxide

koh

240

MgOH

magnesium hydroxide

mgoh

241

CaOH

Calcium monohydroxide

caoh

242

HCS

Thioformyl radical

hcs

243

HCS^-

Thioformyl anion

hcs-

244

HCS⁺

Thioformyl cation

hcs+

245

HNO^-

Nitrosyl hydride anion

hno-

246

HNS

Sulfur imide

hns

247

HNS^-

Sulfur imide anion

hns-

248

HO₂^-

Hydroperoxy anion

ho2-

249

CH₃O

Methoxy radical

ch3o

250

CH₃S

thiomethoxy

ch3s

251

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

252

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

253

H₂ONH₃

Water Ammonia Dimer

h2onh3

254

LiCl^-

lithium chloride anion

licl-

255

LiCl⁺

lithium chloride cation

licl+

256

NaF^-

sodium fluoride anion

naf-

257

Potassium Fluoride

258

NaCl^-

sodium chloride anion

nacl-

259

NaCl⁺

sodium chloride cation

nacl+

260

KCl

Potassium Chloride

kcl

261

CuF

Copper monofluoride

cuf

262

LiBr^-

lithium bromide anion

libr-

263

LiBr⁺

lithium bromide cation

libr+

264

CuCl

Copper monochloride

cucl

265

NaBr

Sodium Bromide

nabr

266

NaBr^-

sodium bromide anion

nabr-

267

NaBr⁺

sodium bromide cation

nabr+

268

KBr

Potassium Bromide

kbr

269

LiI

Lithium Iodide

lii

270

NaI

Sodium Iodide

nai

271

Potassium Iodide

272

LiF^-

lithium fluoride anion

lif-

273

BeF

Beryllium monofluoride

bef

274

BeF⁺

Beryllium monofluoride cation

bef+

275

BeCl

beryllium monochloride

becl

276

MgF

Magnesium monofluoride

mgf

277

MgF^-

magnesium fluoride anion

mgf-

278

CaF

Calcium monofluoride

caf

279

MgCl

magnesium monochloride

mgcl

280

MgCl^-

magnesium monochloride anion

mgcl-

281

MgCl⁺

magnesium monochloride cation

mgcl+

282

CaCl

calcium monochloride

cacl

283

ZnF^-

Zinc monofluoride anion

znf-

284

ZnF⁺

Zinc monofluoride cation

znf+

285

ZnCl

Zinc monochloride

zncl

286

BeCl^-

beryllium monochloride anion

becl-

287

BeCl⁺

beryllium monochloride cation

becl+

288

BF^-

Boron monofluoride anion

bf-

289

BF⁺

Boron monofluoride cation

bf+

290

AlF^-

Aluminum monofluoride anion

alf-

291

AlF⁺

Aluminum monofluoride cation

alf+

292

BCl

boron monochloride

bcl

293

BCl^-

boron monochloride anion

bcl-

294

BCl⁺

boron monochloride cation

bcl+

295

AlCl^-

aluminum monochloride anion

alcl-

296

AlCl⁺

aluminum monochloride cation

alcl+

297

AlI

Aluminum monoiodide

ali

298

CF^-

carbon monofluoride anion

cf-

299

CF⁺

carbon monofluoride cation

cf+

300

CCl

carbon monochloride

ccl

301

CCl^-

carbon monochloride anion

ccl-

302

CCl⁺

carbon monochloride cation

ccl+

303

SiCl^-

silicon monochloride anion

sicl-

304

SiCl⁺

silicon monochloride cation

sicl+

305

nitrogen fluoride

306

NF^-

nitrogen monofluorine anion

nf-

307

NF⁺

nitrogen monofluoirde cation

nf+

308

NCl^-

nitrogen monochloride anion

ncl-

309

NCl⁺

nitrogen monochloride cation

ncl+

310

phosphorus monofluoride

311

PF^-

phosphorus monofluoride anion

pf-

312

PF⁺

phosphorus monofluoride cation

pf+

313

PCl

phosphorus chloride

pcl

314

PCl^-

phosphorus monochloride anion

pcl-

315

PCl⁺

phosphorus monochloride cation

pcl+

316

SbF

Antimony monofluoride

sbf

317

SbCl

Antimony monochloride

sbcl

318

FO^-

flourine oxide anion

fo-

319

FO⁺

fluorine monoxide cation

fo+

320

ClO^-

chlorine monoxide anion

clo-

321

SF^-

sulfur monofluoride anion

sf-

322

SCl^-

sulfur monochloride anion

scl-

323

Iodine monoxide

324

ClF^-

clorine monofluoride anion

clf-

325

BrF^-

bromine fluoride anion

brf-

326

BrF⁺

bromine fluoride cation

brf+

327

BrCl^-

bromine chloride anion

brcl-

328

BrCl⁺

bromine chloride cation

brcl+

329

Iodine monofluoride

330

ICl

Iodine monochloride

icl

331

IBr

Iodine monobromide

ibr

332

I₂

Iodine diatomic

333

I₂⁺

Iodine diatomic cation

i2+

334

CHBr

bromomethylene

chbr

335

DOCl

Hypochlorous acid-d

docl

336

HOI

Hypoiodous acid

hoi

337

FHF

Hydrogen difluoride

fhf

338

FHF^-

Hydrogen difluoride anion

fhf-

339

NH₂F

monofluoroamine

nh2f

340

H₂F₂

Hydrogen fluoride dimer

h2f2

341

CH₃Cl⁺

Methyl chloride cation

ch3cl+

342

CH₃I

methyl iodide

ch3i

343

SiH₃I

Silyl Iodide

sih3i

344

Ne₂

Neon diatomic

ne2

345

C₃⁺

carbon trimer cation

c3+

346

C₃H₃

Propargyl radical

propargyl

347

C₃H₃^-

Propargyl anion

c3h3-

348

C₃H₃⁺

cyclopropenyl cation

cpr+

349

C₃H₃⁺

Propargyl cation

c3h3+

350

C₃H₅⁺

Allyl cation

allyl+

351

Zn(CH₃)₂

dimethyl zinc

dmz

352

C₃H₇⁺

cyclopropane, protonated

c3h7+

353

KCN

Potassium cyanide

kcn

354

CuCN

Copper cyanide

cucn

355

N₃^-

azide anion

n3-

356

HCNN

diazomethyl radical

hcnn

357

CH₂N₂

diazirine

ch2n2

358

CH₂NN

diazomethane

ch2nn

359

CH₃CN⁺

Acetonitrile cation

ch3cn+

360

NHCHNH₂

aminomethanimine

cn2h4

361

C₂H₅N

Aziridine

c2h5n

362

CH₂CHNH₂

aminoethene

363

CH₂NCH₃

N-methylmethanimine

nmm

364

CH₃CHNH

ethanimine

365

NH₂BHNH₂

diaminoborane

nh2bhnh2

366

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

367

Li₂O⁺

dilithium oxide cation

li2o+

368

CNO^-

fulminate

cno-

369

NCO^-

cyanate

nco-

370

SCN

thiocyanato radical

scn

371

SCN^-

thiocyanide anion

scn-

372

BO₂

Boron dioxide

bo2

373

BO₂^-

Boron dioxide anion

bo2-

374

BO₂⁺

Boron dioxide cation

bo2+

375

N₂O⁺

Nitrous oxide cation

n2o+

376

CO₂^-

Carbon dioxide anion

co2-

377

OCS⁺

Carbonyl sulfide cation

cos+

378

SiO₂

silicon dioxide

sio2

379

CS₂⁺

Carbon disulfide cation

cs2+

380

SCTe

Carbon sulfide Telluride

scte

381

NO₂^-

Nitrogen dioxide anion

no2-

382

PO₂

Phosphorus dioxide

po2

383

PO₂^-

Phosphorus dioxide anion

po2-

384

PO₂⁺

Phosphorus dioxide cation

po2+

385

O₃^-

Ozone anion

o3-

386

O₃⁺

Ozone cation

o3+

387

SO₂^-

Sulfur dioxide anion

so2-

388

SO₂⁺

Sulfur dioxide cation

so2+

389

S₃^-

Sulfur trimer anion

s3-

390

TeO₂

Tellurium Dioxide

teo2

391

CS₂H⁺

Carbon disulfide, protonated

cs2h+

392

HNCO

Isocyanic acid

hnco

393

HOCN

cyanic acid

hocn

394

HCO₂^-

formate anion

hco2-

395

HNNO

nitrosoazane

hnno

396

HOCO⁺

Hydrocarboxyl cation

hoco+

397

HNO₂

Nitrous acid

hno2

398

HNO₂⁺

nitrous acid cation

hno2+

399

CH₂CO⁺

Ketene cation

ch2co+

400

HCCOH

ethynol

hccoh

401

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

402

CH₂CHO

Vinyloxy radical

ch2cho

403

CH₃CO

Acetyl radical

ch3co

404

CH₃CO^-

Acetyl anion

ch3co-

405

CH₃CO⁺

acetyl cation

ch3co+

406

CH₂OOH

CH2OOH radical

ch2ooh

407

CH₃OO

methylperoxy radical

ch3oo

408

CH₃OO^-

methylperoxy anion

ch3oo-

409

CH₃OO⁺

methylperoxy cation

ch3oo+

410

CH₂CHOH

ethenol

ch2choh

411

CH₂CHSH

Ethenethiol

ch2chsh

412

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

413

CH₃OOH

Methyl peroxide

ch3ooh

414

H₂OH₂CO

water formaldehyde dimer

h2oh2co

415

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

416

CH₃CH₂O

Ethoxy radical

ethoxy

417

CH₃OCH₂

methoxymethyl radical

ch3och2

418

CH₃OHH₂O

methanol water dimer

ch3ohh2o

419

H₂OCH₃OH

water methanol dimer

h2och3oh

420

ZnF₂

Zinc difluoride

znf2

421

ICN

Cyanogen iodide

icn

422

MgCl₂

Magnesium dichloride

mgcl2

423

ZnCl₂

Zinc dichloride

zncl2

424

CaF₂

Calcium difluoride

caf2

425

BrNO

Nitrosyl bromide

brno

426

INO

Nitrosyl iodide

ino

427

CF₂^-

Difluoromethylene anion

cf2-

428

CF₂⁺

Difluoromethylene cation

cf2+

429

CCl₂

dichloromethylene

ccl2

430

CCl₂^-

dichloromethylene anion

ccl2-

431

CCl₂⁺

dichloromethylene cation

ccl2+

432

SiCl₂

Dichlorosilylene

sicl2

433

FOO

Dioxygen monofluoride radical

foo

434

ClOO

chloroperoxy radical

cloo

435

ClOO⁺

chloroperoxy cation

cloo+

436

OClO⁺

Chlorine dioxide cation

oclo+

437

ClS₂

Sulfur chloride

cls2

438

NF₂

Difluoroamino radical

nf2

439

NF₂⁺

Difluoroamino cation

nf2+

440

SF₂⁺

sulfur difluoride cation

sf2+

441

Cl₂O

Dichlorine monoxide

cl2o

442

BrOCl

Bromine hypochlorite

brocl

443

BrOBr

Bromine oxide

brobr

444

I₃^-

triiodide

i3-

445

HCCF⁺

fluoroacetylene cation

hccf+

446

COHCl

Formyl chloride

cohcl

447

COHBr

Formyl bromide

cohbr

448

BHF₂

Difluoroborane

bhf2

449

BHCl₂

Borane, dichloro-

bhcl2

450

HOClO

Chlorous acid

hoclo

451

CH₂FI

fluoroiodomethane

ch2fi

452

CH₂ClI

chloroiodomethane

ch2cli

453

CH₂BrI

bromoiodomethane

ch2bri

454

CH₂I₂

Diiodomethane

ch2i2

455

CH₂CHF⁺

fluoroethene cation

ch2chf+

456

C₂H₃I

Vinyl iodide

c2h3i

457

CH₃OCl

methyl hypochlorite

ch3ocl

458

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

459

C₂H₅I

Ethyl iodide

c2h5i

460

XeF₂

Xenon difluoride

xef2

461

C₄⁺

Carbon tetramer cation

c4+

462

H₂CCCCH₂

Butatriene

h2cccch2

463

C₄H₆

1-Methylcyclopropene

c3100047

464

CH₂CHCHCH₂

1,3-Butadiene

c106990

465

CH₃CCCH₃

2-Butyne

c503173

466

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

467

B(CH₃)₃

trimethylborane

bme3

468

Al(CH₃)₃

trimethyl aluminum

tma

469

C(CH₃)₃

Tert-butyl radical

tbutyl

470

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

471

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

472

SiH(CH₃)₃

trimethylsilane

trimsi

473

C₂N₂⁺

Cyanogen cation

c2n2+

474

P₄

Phosphorus tetramer

475

CH₅N₃

Guanidine

guanidine

476

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

477

CH₆N₃⁺

guanidinium

ch6n3+

478

C₃H₇N

Azetidine

azet

479

C₂H₈N₂

Ethylenediamine

ethdiam

480

CH₃NHNHCH₃

dimethyl hydrazine

dmh

481

As(CH₃)₃

trimethyl arsine

tmas

482

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

483

Li₂O₂

dilithium dioxide

li2o2

484

K₂O₂

dipotassium dioxide

k2o2

485

B₂O₂

Diboron dioxide

b2o2

486

CO₃^--

carbonate

co3--

487

NO₃

Nitrogen trioxide

no3

488

SO₃^-

Sulfur trioxide anion

so3-

489

SO₃⁺

Sulfur trioxide cation

so3+

490

TeO₃

Tellurium trioxide

teo3

491

HCO₃^-

bicarbonate anion

hco3-

492

HSO₃

Hydroxysulfonyl radical

hso3

493

C₂H₂CO

cyclopropenone

c2h2co

494

HCCCHO

2-propynal

hcccho

495

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

496

H₂CO₃

Carbonic acid

h2co3

497

H₂CS₃

thiocarbonic acid

h2cs3

498

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

499

C₂H₃NO

Nitrosoethylene

c2h3no

500

CH₃COO^-

acetate anion

ch3coo-

501

H₃BO₃

Boric acid

h3bo3

502

H₃CO₃⁺

carbonic acid, protonated

h3co3+

503

C₃H₄O

2-Propyn-1-ol

c107197

504

C₃H₄O

allenol

c9000071

505

C₃H₄O

Methylketene

c6004440

506

NH₂CONH₂⁺

Urea cation

urea+

507

NH₂CSNH₂

Thiourea

thiourea

508

C₂H₄O₂

1,3-dioxetane

c2h4o2

509

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

510

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

511

HCOOHH₂O

Formic acid water dimer

hcoohh2o

512

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

513

C₂H₅OO

ethylperoxy radical

c2h5oo

514

CH₃COCH₃

Acetone

acetone

515

C₂H₆O₂

1,2-Ethanediol

ethdiol

516

CH₃OOCH₃

dimethylperoxide

dmp

517

CH₃SOCH₃

Dimethyl sulfoxide

dmso

518

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

519

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

520

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

521

C₃H₇SH

1-Propanethiol

prsh

522

CH₃CHSHCH₃

2-Propanethiol

isoprsh

523

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

524

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

525

Na₂F₂

Sodium Fluoride Dimer

na2f2

526

Na₂Cl₂

Disodium dichloride

na2cl2

527

C₂F₂

difluoroacetylene

c2f2

528

C₂Cl₂

dichloroacetylene

c2cl2

529

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

530

BrONO

Bromine nitrite

brono

531

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

532

COFCl

Carbonic chloride fluoride

cofcl

533

COBr₂

Carbonic dibromide

cobr2

534

BF₃^-

Borane, trifluoro- anion

bf3-

535

AlF₂Cl

Aluminum chloride difluoride

alclf2

536

AlFCl₂

Aluminum dichloride fluoride

alcl2f

537

AlCl₃

Aluminum trichloride

alcl3

538

AlBr₃

Aluminum Bromide

albr3

539

ClO₃

Chlorine trioxide

clo3

540

ClO₃^-

chlorate anion

clo3-

541

BrO₃^-

Bromate anion

bro3-

542

CF₃

Trifluoromethyl radical

cf3

543

CCl₃

Trichloromethyl radical

ccl3

544

CCl₃^-

Trichloromethyl anion

ccl3-

545

CCl₃⁺

Trichloromethyl cation

ccl3+

546

SiCl₃

trichlorosilyl radical

sicl3

547

SiCl₃⁺

trichlorosilyl cation

sicl3+

548

FSSF

Difluorodisulfane

fssf

549

SeOCl₂

selenium oxychloride

seocl2

550

NF₃^-

Nitrogen trifluoride anion

nf3-

551

NF₃⁺

Nitrogen trifluoride cation

nf3+

552

SbF₃

Antimony Trifluoride

sbf3

553

SbCl₃

Antimony Trichloride

sbcl3

554

AsBr₃

Arsenic tribromide

asbr3

555

NI₃

Nitrogen triiodide

ni3

556

PI₃

Phosphorus triiodide

pi3

557

ClSSCl

Disulfur dichloride

s2cl2

558

BrF₃

Bromine trifluoride

brf3

559

IF₃

iodone trifluoride

if3

560

CHF₂Cl

difluorochloromethane

chf2cl

561

CHF₂I

difluoroiodomethane

chf2i

562

CHFClI

fluorochloroiodomethane

chfcli

563

CHCl₂I

dichloroiodomethane

chcl2i

564

CHClBr₂

Methane, dibromochloro-

chclbr2

565

CHI₃

Iodoform

chi3

566

C₂H₂F₂

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

c2h2f2e

567

C₂H₂F₂

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

c2h2f2z

568

CHClCHCl

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

chclchcle

569

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

570

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

571

CH₂ClCHO

chloroacetaldehyde

ch2clcho

572

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

573

CH₂CFCH₃

2-fluoropropene

2fpro

574

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

575

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

576

CH₃CH₂CH₂Br

n-propyl bromide

prbr

577

CH₃CHBrCH₃

i-propyl bromide

iprbr

578

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

579

C₅H₅^-

cylopentadienyl anion

c5h5-

580

C₅H₆

1,3-Cyclopentadiene

c542927

581

C₅H₆

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

c78808

582

C₅H₆

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

c2004695

583

C₅H₆

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

c1574409

584

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

585

C₅H₆

Cyclopropylacetylene

c6746947

586

C₅H₇

1,3-pentadienyl radical

pdyl

587

C₅H₇

cyclopentenyl radical

cpyl

588

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

589

C₅H₈

1,2-Pentadiene

c591957

590

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

591

C₅H₈

1,3-Pentadiene, (E)-

c2004708

592

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

593

C₅H₈

1,4-Pentadiene

c591935

594

C₅H₈

1-pentyne

a1pentyne

595

C₅H₈

2,3-Pentadiene

c591968

596

C₅H₈

Cyclobutane, methylene-

c1120565

597

C₅H₈

Cyclopentene

c142290

598

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

599

C₅H₁₀

1-Butene, 2-methyl-

c563462

600

C₅H₁₀

2-Butene, 2-methyl-

c513359

601

C₅H₁₀

2-Pentene, (E)-

c646048

602

C₅H₁₀

2-Pentene, (Z)-

c627203

603

C₅H₁₀

Cyclopentane

c287923

604

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

605

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

606

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

607

C₅H₁₂

Butane, 2-methyl-

buta2

608

C₅H₁₂

Pentane

pentane

609

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

610

Si(CH₃)₄

tetramethylsilane

tms

611

N₂O₃

Dinitrogen trioxide

n2o3

612

C₃H₂N₂

Malononitrile

c3h2n2

613

C₂H₃N₃

1H-1,2,4-Triazole

c288880

614

C₃H₄N₂

1H-Pyrazole

1hpyraz

615

C₄H₅N

(E)-2-Butenenitrile

c627269

616

C₄H₅N

(Z)-2-Butenenitrile

c1190767

617

C₄H₅N

2H-pyrrole

pyrrole2

618

C₄H₅N

3H-pyrrole

pyrrole3

619

C₄H₅N

Cyclopropanecarbonitrile

c5500210

620

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

621

C₃H₆N₂

3-Aminopropionitrile

c151188

622

C₅H₈

Bicyclo[2.1.0]pentane

c185944

623

C₅H₈

Spiropentane

c157404

624

C₄H₉N

Cyclobutylamine

cbam

625

C₄H₉N

Pyrrolidine

pyrrolidine

626

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

627

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

628

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

629

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

630

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

631

C₃O₂⁺

Carbon suboxide cation

c3o2+

632

CaCO₃

Calcium Carbonate

caco3

633

PO₄^---

phosphate

po4---

634

SO₄^--

sulfate

so4--

635

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

636

CHOCOOH

oxo acetic acid

oaa

637

H₂SO₄

Sulfuric acid

h2so4

638

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

639

CH₃NO₃

Methyl nitrate

ch3no3

640

H₃PO₄

Phosphoric Acid

h3po4

641

C₄H₄O

Furan

furan

642

C₄H₄O⁺

Furan cation

furan+

643

C₄H₄S

Thiophene

furans

644

C₃H₄O₂

β–Propiolactone

beta

645

C₃H₄O₂

2-Propenoic acid

propenoic2

646

C₃H₄O₂

propanedial

647

C₃H₄O₂

propenalol

648

C₂H₄O₃

trioxolane124

triox

649

HOCH₂COOH

Hydroxyacetic acid

hac

650

CH₂CHCONH₂

Acrylamide

c79061

651

CH₅N₃S

Hydrazinecarbothioamide

c79196

652

H₂NCH₂COOH

Glycine

glycine

653

C₄H₆O

cis-2-butenal

butenal2c

654

C₄H₆O

Cyclobutanone

cbutone

655

C₄H₆O

Furan, 2,3-dihydro-

furan23h

656

C₄H₆O

Furan, 2,5-dihydro-

furan25h

657

CHOCHCHCH₃

2-Butenal

butenal2

658

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

659

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

660

C₂H₆N₂O

Urea, methyl-

c598505

661

C₃H₆O₂

1,3-Dioxolane

dioxolane

662

CH₃CH₂COOH

Propanoic Acid

propanoic

663

CH₃COOCH₃

methyl acetate

aame

664

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

665

C₃H₇NO

dimethylformamide

dmf

666

C₃H₇NO

Propanamide

propanam

667

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

668

C₄H₈O

Cyclobutanol

c2919235

669

C₄H₈O

Furan, tetrahydro-

thf

670

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

671

CH₃COCH₂CH₃

2-Butanone

buta2one

672

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

673

CHOCH₂CH₂CH₃

Butanal

butanal

674

C₃H₈O₂

1,3-Propanediol

c504632

675

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

676

C₃H₈O₂

Methane, dimethoxy-

c109875

677

C₃H₈O₂

Propylene glycol

c57556

678

C₃H₈S₂

1,3-Propanedithiol

c109808

679

C₄H₁₀O

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

butanol2

680

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

681

C₄H₁₀O

Ethoxy ethane

etoet

682

C₄H₁₀O

Propane, 2-methoxy-

c598538

683

C₄H₁₀O⁺

1-Butanol cation

butanol1+

684

C₂H₅SC₂H₅

Diethyl sulfide

etset

685

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

686

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

687

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

688

FNO₃

Fluorine nitrate

fno3

689

ClONO₂

Chlorine nitrate

clono2

690

TiCl₄

Titanium tetrachloride

ticl4

691

ClO₄^-

perchlorate anion

clo4-

692

BF₄^-

tetrafluoroboron anion

bf4-

693

ClFO₃

Perchloryl fluoride

clfo3

694

SO₂Cl₂

Sulfuryl chloride

so2cl2

695

F₃NO

Nitrogen trifluoride oxide

f3no

696

F₃PO

Phosphoryl fluoride

pf3o

697

Cl₃PO

Phosphoryl chloride

pcl3o

698

CF₄

Carbon tetrafluoride

cf4

699

SiF₄

Silicon tetrafluoride

sif4

700

CFCl₃

Trichloromonofluoromethane

cfcl3

701

CCl₄

Carbon tetrachloride

ccl4

702

CCl₄⁺

Carbon tetrachloride cation

ccl4+

703

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

704

SiCl₄

Silane, tetrachloro-

sicl4

705

CF₃I

trifluoroiodomethane

cf3i

706

CBrCl₃

Methane, bromotrichloro-

cbrcl3

707

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

708

GeCl₄

Germanium Tetrachloride

gecl4

709

CCl₃I

trichloroiodomethane

ccl3i

710

CFClBrI

fluorochlorobromoiodomethane

cfclbri

711

CF₂I₂

difluorodiiodomethane

cf2i2

712

CCl₂I₂

dichlorodiiodomethane

ccl2i2

713

CBr₃I

tribromoiododmethane

cbr3i

714

GeBr₄

Germanium tetrabromide

gebr4

715

CI₄

tetraiodomethane

ci4

716

SiI₄

silicon tetraiodide

sii4

717

C₂HF₃

Trifluoroethylene

c2hf3

718

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

719

CHClCCl₂

Trichloroethylene

chclccl2

720

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

721

HClO₄

perchloric acid

hclo4

722

HSO₃F

Fluorosulfonic acid

hso3f

723

CHClCCHCl

1,3-dichloroallene

chclcchcl

724

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

725

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

726

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

727

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

728

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

729

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

730

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

731

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

732

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

733

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

734

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

735

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

736

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

737

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

738

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

739

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

740

CH₃CClCHCH₃

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

bute2cl2e

741

CH₃CClCHCH₃

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

bute2cl2z

742

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

743

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

744

C₄H₉F

1-fluorobutane

butaf1

745

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

746

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

747

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

748

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

749

XeF₄

Xenon tetrafluoride

xef4

750

C₆H₄

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

c6h4e

751

C₆H₄

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

c6h4z

752

C₆H₄

Benzyne

benzyne

753

C₆H₅

phenyl

754

C₆H₆

2,4-Hexadiyne

hexadiyne

755

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

756

C₆H₆

Benzene

benzene

757

C₆H₆

Benzvalene

758

C₆H₆⁺

Benzene cation

c6h6+

759

C₆H₈

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

c821078

760

C₆H₈

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

hexatri135

761

C₆H₈

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

hetr234c

762

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

763

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

764

C₆H₈

3-Methylenecyclopentene

c930267

765

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

766

C₆H₈

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

c30830207

767

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

768

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

769

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

770

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

771

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

772

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

773

C₆H₁₀

1-Hexyne

hexyne1

774

C₆H₁₀

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

hexdi24ee

775

C₆H₁₀

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

hexdi24ez

776

C₆H₁₀

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

hexdi24zz

777

C₆H₁₀

2-Hexyne

c764352

778

C₆H₁₀

cyclohexene

779

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

780

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

781

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

782

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

783

C₆H₁₂

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

dmcb12t

784

C₆H₁₂

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

dmcb13t

785

C₆H₁₂

(E)-2-Hexene

e2hexene

786

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

787

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

788

C₆H₁₂

(Z)-hex-2-ene

z2hexene

789

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

790

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

791

C₆H₁₂

3-methylenepentane

c760214

792

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

793

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

794

C₆H₁₂

Cyclohexane

cyclohexane

795

C₆H₁₂

Cyclopentane, methyl-

c96377

796

C₆H₁₂

Ethylcyclobutane

c4806615

797

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

798

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

799

C₆H₁₄

Hexane

hexane

800

C₆H₁₄

Pentane, 2-methyl-

penta2

801

C₆H₁₄

Pentane, 3-methyl-

penta3

802

C₄N₂

2-Butynedinitrile

c4n2

803

C₂H₂N₄

sym-tetrazine

ttz

804

C₃H₃N₃

1,3,5-Triazine

triazine135

805

CH₃N₅

5-Aminotetrazole

c4418615

806

C₄H₄N₂

1,3-Diazine

diazine13

807

C₄H₄N₂

Pyrazine

pyrazine

808

C₄H₄N₂

Pyridazine

pyridazine

809

C₄H₄N₂

Succinonitrile

c110612

810

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

811

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

812

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

813

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

814

C₅H₅N

E-2,4-pentadienenitrile

bdcn

815

C₅H₅N

Pyridine

pyridine

816

B₃N₃H₆

borazine

817

C₆H₆

Fulvene

fulvene

818

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

819

C₅H₇N

(E)-2-Pentenenitrile

c26294984

820

C₅H₇N

(E)-3-Pentenenitrile

c16529661

821

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

822

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

823

C₅H₇N

Cyclobutanecarbonitrile

c4426113

824

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

825

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

826

C₅H₉N

Pentanenitrile

c110598

827

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

828

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

829

C₅H₁₁N

Cyclopentanamine

cypentam

830

C₅H₁₁N

Piperidine

piper

831

C₄H₁₂N₂

1,2-Butanediamine

c4426486

832

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

833

Li₂CO₃

Lithium Carbonate

li2co3

834

C₂O₄^--

oxalate anion

c2o4

835

N₂O₄

Dinitrogen tetroxide

n2o4

836

C₂H₃NO₃

Oxamic acid

oxamic

837

C₄H₄O₂

2(5H)-Furanone

furanone

838

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

839

C₂H₄N₂O₂

Oxalamide

oxalamide

840

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

841

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

842

C₂H₄O₄

Formic acid dimer

fadimer

843

C₄H₅NO

3-Methylisoxazole

isox3m

844

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

845

C₄H₅NS

4-Methylthiazole

c693958

846

C₅H₆O

2-methylfuran

furan2m

847

C₅H₆O

3-Methylfuran

furan3m

848

C₅H₆S

Thiophene, 2-methyl-

c554143

849

C₅H₆S

Thiophene, 3-methyl-

c616444

850

C₄H₆O₂

2,3-Butanedione

c431038

851

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

852

C₄H₆O₂

Crotonic Acid

crot

853

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

854

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

855

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

856

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

857

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

858

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

859

C₄H₆OS

Vinyl sulfoxide

c1115157

860

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

861

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

862

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

863

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

864

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

865

C₄H₇NO

2-Pyrrolidinone

c616455

866

C₄H₇NO

Methacrylamide

c79390

867

C₄H₇NO

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

c1120645

868

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

869

C₃H₇ONO

Propyl nitrite

prono

870

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

871

CH₃CH(NH₂)COOH

Alanine

alanine

872

CH₃NHCH₂COOH

Sarcosine

sarcosine

873

NH₂CH₂CH₂COOH

β–alanine

betaalanine

874

NH₂COOC₂H₅

Urethane

urethane

875

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

876

C₅H₈O

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

c1487156

877

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

878

NH₂CONHC₂H₅

Urea, ethyl-

c625525

879

C₄H₈O₂

1,3-Dioxane

dioxan13

880

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

881

C₄H₈O₂

1,4-Dioxane

dioxan14

882

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

883

C₄H₈OS

s-Ethyl thioacetate

c625605

884

C₃H₈O₃

1,2,3-Propanetriol

glycerin

885

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

886

C₄H₉NO

Butanamide

c541355

887

C₄H₉NO

Propanamide, 2-methyl-

c563837

888

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

889

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

890

C₅H₁₀O

2-Pentanone

mpk

891

C₅H₁₀O

Cyclopentanol

c96413

892

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

893

C₅H₁₀O

Pentanal

pal

894

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

895

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

896

C₅H₁₀S

Cyclopentanethiol

c1679078

897

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

898

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

899

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

900

C₄H₁₀O₂

1,3-Butanediol

budiol13

901

C₄H₁₀O₂

1,4-Butanediol

budiol14

902

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

903

C₄H₁₀OS

Diethyl sulfoxide

c70291

904

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

905

C₄H₁₁NO

Diethylhydroxylamine

c3710847

906

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

907

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

908

C₅H₁₂O

1-Pentanol

pentanol1

909

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

910

C₅H₁₂O

2-Pentanol

peol2

911

C₅H₁₂O

3-Pentanol

pentan3ol

912

C₅H₁₂O

Butane, 1-methoxy-

meobu

913

C₅H₁₂O

Propane, 1-ethoxy-

proet

914

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

915

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

916

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

917

C₅H₁₂S

1-Pentanethiol

c110667

918

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

919

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

920

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

921

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

922

C₅H₁₂S

Ethyl propyl sulfide

c4110503

923

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

924

C₅H₁₂S

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

c6163640

925

CF₃CN

Acetonitrile, trifluoro-

cf3cn

926

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

927

B₂F₄

Diboron tetrafluoride

b2f4

928

C₂F₄

Tetrafluoroethylene

c2f4

929

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

930

C₂FCl₃

fluorotrichloroethene

c2fcl3

931

C₂Cl₄

Tetrachloroethylene

c2cl4

932

AsF₅

Arsenic pentafluoride

asf5

933

PCl₅

Phosphorus pentachloride

pcl5

934

SbCl₅

Antimony pentachloride

sbcl5

935

BrF₅

bromine pentafluoride

brf5

936

ClF₅

chlorinepentafluoride

clf5

937

IF₅

pentafluoroiodine

if5

938

CF₃CHO

trifluoroacetaldehyde

cf3cho

939

CCl₃CHO

trichloroacetaldehyde

ccl3cho

940

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

941

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

942

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

943

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

944

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

945

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

946

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

947

C₄H₈Cl₂

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

c2211678

948

C₄H₈Cl₂

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

c4028562

949

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

950

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

951

C₆H₅CH₂

benzyl radical

benzyl

952

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

953

C₆H₅CH₃

toluene

954

C₇H₈

cycloheptatriene

cht

955

C₇H₈

Norbornadiene

norbor

956

C₇H₈

Quadricyclane

qucy

957

C₇H₁₄

cycloheptane

c7h14

958

C₇H₁₆

2-methylhexane

2mhex

959

C₇H₁₆

3-methylhexane

hex3m

960

C₇H₁₆

heptane

961

C₆H₇N

2-Methylpyridine

962

C₆H₅NH₂

aniline

963

C₆H₁₃N

2-Methylpiperidine

pip2m

964

C₆H₁₃N

cyclohexanamine

cham

965

C₆H₁₅N

triethylamine

tea

966

N₂O₅

Dinitrogen pentoxide

n2o5

967

C₄H₂O₃

Maleic Anhydride

malan

968

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

969

C₅H₄O₂

furfural

970

C₆H₅O

phenoxy radical

phenoxy

971

C₅H₅NO

2(1H)-Pyridinone

c72762006

972

C₅H₅NO

2(3H)-Pyridinone

c9000048

973

C₅H₅NO

2(5H)-Pyridinone

c9000037

974

C₅H₅NO

2-Pyridinol

c109104

975

C₅H₅NO

3(2H)-Pyridinone

c9000004

976

C₅H₅NO

3(4H)-Pyridinone

c9000026

977

C₅H₅NO

3(6H)-Pyridinone

c9000015

978

C₅H₅NO

3-Pyridinol

c109002

979

C₅H₅NO

4(1H)-Pryidinone

c9000060

980

C₅H₅NO

4(3H)-Pryidinone

c9000059

981

C₅H₅NO

4-Pyridinol

c626642

982

C₆H₅OH

phenol

983

C₆H₆O

2,4-Cyclohexadienone

c24599573

984

C₆H₅SH

Benzenethiol

phsh

985

C₄H₈O₂S

Sulfolane

sulfolane

986

CH(C₂H₃)₃

trivinyl methane

tvm

987

C₆H₁₀O

cyclohexanone

chexo

988

C₆H₁₂O

hexanal

c6h12o

989

C₃H₇OC₃H₇

di-n-propyl ether

propr

990

CF₃COCl

trifluoroacetyl chloride

cf3cocl

991

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

992

CF₃CHCl₂

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

cf3chcl2

993

CHCl₂CClF₂

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

chcl2cclf2

994

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

995

C₆H₅F

Fluorobenzene

bzf

996

C₆H₅Cl

chlorobenzene

bzcl

997

C₆H₅Br

bromobenzene

bzbr

998

C₆H₅CCH

phenylacetylene

phac

999

C₆H₅CHCH₂

Styrene

styrene

1000

C₈H₈

cubane

1001

C₈H₈

cyclooctatetraene

cot

1002

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1003

CH₃C₆H₄CH₃

meta-xylene

mxylene

1004

CH₃C₆H₄CH₃

paraxylene

pxylene

1005

C₈H₁₆

cyclooctane

cyclooct

1006

C₈H₁₈

Octane

c8h18

1007

C₆H₅CN

phenyl cyanide

phcn

1008

C₄O₄^--

squarate dianion

c4o4--

1009

S₈

Octasulfur

1010

C₆H₄O₂

parabenzoquinone

pbq

1011

C₄H₄N₂O₂

Uracil

uracil

1012

C₆H₅OCH₃

Anisole

anisole

1013

C₆H₁₂O₂

Methyl pivalate

c598981

1014

C₆H₁₂O₂

Hexanoic acid

hexa

1015

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1016

CF₂ClCF₂Cl

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

cf2clcf2cl

1017

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1018

CF₂ClCFCl₂

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

cf2clcfcl2

1019

CF₃CCl₃

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

cf3ccl3

1020

C₂F₆

hexafluoroethane

c2f6

1021

IF₇

Iodine heptafluoride

if7

1022

C₆H₄F₂

metadifluorobenzene

mdfb

1023

C₆H₄F₂

orthodifluorobenzene

odfb

1024

C₆H₄F₂

1,4-difluorobenzene

pdfb

1025

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1026

C₉H₈

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

snt

1027

C₉H₁₂

n-propyl benzene

prbz

1028

C₅H₄N₄

purine

1029

C₈H₇N

Indole

indole

1030

C₃H₃N₃O₃

cyanuric acid

cyanuric

1031

C₆H₅NO₂

Nitrobenzene

c6h5no2

1032

C₆H₅COOH

benzoic acid

benzo

1033

CH₃COC₆H₅

acetophenone

acph

1034

C₃Cl₃N₃

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

c3cl3n3

1035

C₁₀H₁₆

adamantane

1036

C₆N₄

Tetracyanoethylene

tcne

1037

C₁₀H₂₂

Decane

decane

1038

C₄F₆

perfluorobutadiene

c4f6

1039

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1040

C₃F₈

perfluoropropane

c3f8

1041

Fe(CO)₅

Iron pentacarbonyl

ipc

1042

Fe(C₅H₅)₂

ferrocene

fecp2

1043

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1044

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1045

C₁₂H₈

Acenaphthylene

acenaph

1046

C₁₂H₁₀

biphenyl

1047

C₁₂H₁₀

Heptalene

heptalene

1048

C₆H₁₂O₆

Inositol

inositol

1049

C₆F₆

hexafluorobenzene

c6f6

1050

C₁₃H₁₀

Fluorene

fluorene

1051

C₁₄H₁₀

Anthracene

anth

1052

C₁₄H₁₀

Phenanthrene

phenanthrene

1053

C₁₄H₁₄

Bibenzyl

bibenzyl

1054

C₁₆H₁₀

Pyrene

pyrene

1055

C₁₈H₁₂

Tetracene

tetracene

1056

C₁₉H₁₆

Triphenylmethane

tpm

1057

C₂₄H₁₂

Coronene

coronene

1058

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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