CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	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 anion	¹A₁	C_3v
94	CH₃⁺	methyl cation	¹A₁^'	D_3h
95	SiH₃	Silyl radical	²A₁	C_3v
96	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
97	GeH₃	Germyl radical	²A₁	C_3v
98	GeH₃⁺	germyl cation	¹A₁^'	D_3h
99	CD₄	methane-d4	¹A₁	T_d
100	CH₂D₂	methane-d2	¹A₁	C_2v
101	CH₃D	methane-d	¹A₁	C_3v
102	CH₄	Methane	¹A₁	T_d
103	CH₄^-	Methane anion	²A₁	T_d
104	CH₄^-	Methane anion	²A₁	C_3v
105	CHD₃	methane-d3	¹A₁	C_3v
106	SiH₂D₂	silane-d2
107	SiH₄	Silane	¹A₁	T_d
108	GeH₄	Germane	¹A₁	T_d
109	SiH₅⁺	Silane, protonated
110	N	Nitrogen atom	⁴S	K_h
111	N	Nitrogen atom	²D	K_h
112	N⁺	Nitrogen atom cation	³P	K_h
113	P	Phosphorus atom	⁴S	K_h
114	V	Vanadium atom	⁴F	K_h
115	V⁺	Vanadium atom cation	⁵D	K_h
116	As	Arsenic atomic	⁴S	K_h
117	As^-	Arsenic anion	³P	K_h
118	As⁺	Arsenic cation	³P	K_h
119	PH	phosphorus monohydride	³Σ^-	C_∞v
120	AsH	Arsenic monohydride	³Σ	C_∞v
121	AsH	Arsenic monohydride	¹Σ	C_∞v
122	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
123	NH₂	Amino radical	²B₁	C_2v
124	NH₂⁺	Amino cation	³B₁	C_2v
125	NH₂⁺	Amino cation	¹A₁	C_2v
126	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
127	NH₃	Ammonia	¹A₁	C_3v
128	NH₃^-	Ammonia anion	²A₁	C_3v
129	NH₃⁺	ammonia cation	²A₂^"	D_3h
130	PH₃	Phosphine	¹A₁	C_3v
131	PH₃⁺	Phosphine cation	²A₁	C_3v
132	AsH₃	Arsine	¹A₁	C_3v
133	AsH₃⁺	Arsine cation	²A₁	C_3v
134	AsH₄⁺	Arsonium
135	NH₄	Ammonium radical
136	NH₄⁺	ammonium cation	¹A₁	T_d
137	PH₄	Phosphoranyl radical
138	PH₄⁺	phosphonium cation
139	O	Oxygen atom	³S	K_h
140	O⁺	Oxygen atom cation	⁴S	K_h
141	S	Sulfur atom	³P	K_h
142	S	Sulfur atom
143	S^-	Sulfur atom anion	²P	K_h
144	S⁺	Sulfur atom cation	⁴S	K_h
145	Se	Selenium atom	³P	K_h
146	Se^-	Selenium atom anion	²P	K_h
147	Se⁺	Selenium atom cation	⁴S	K_h
148	OH	Hydroxyl radical	²Π	C_∞v
149	OH^-	hydroxide anion	¹Σ	C_∞v
150	OH⁺	hydoxyl cation	³Σ	C_∞v
151	HS	Mercapto radical	²Π	C_∞v
152	HS^-	mercapto anion	¹Σ	C_∞v
153	HS⁺	sulfur monohydride cation	³Σ	C_∞v
154	CrH	Chromium hydride	⁶Σ	C_∞v
155	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
156	HSe	Selenium monohydride	²Π	C_∞v
157	HSe^-	selenium monohydride anion	¹Σ	C_∞v
158	HSe⁺	selenium monohydride cation	³Σ	C_∞v
159	H₂O	Water	¹A₁	C_2v
160	H₂O^-	water anion	²A₁	C_2v
161	H₂O^-	water anion	²A^'	C_s
162	H₂O⁺	water cation	²B₁	C_2v
163	HDO	Water-d1	¹A₁	C_2v
164	H₂S	Hydrogen sulfide	¹A₁	C_2v
165	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
166	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
167	H₂Se	Hydrogen selenide	¹A₁	C_2v
168	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
169	H₃O⁺	hydronium cation	¹A₁	C_3v
170	H₃S⁺	Sulfonium cation	¹A₁	C_3v
171	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
172	F	Fluorine atom	²P	K_h
173	F^-	Fluorine atom anion	¹S	K_h
174	F⁺	Fluorine atom cation	³S	K_h
175	F⁺	Fluorine atom cation	¹D	K_h
176	Cl	Chlorine atom	²P	K_h
177	Cl^-	Chlorine atom anion	¹S	K_h
178	Cl⁺	Chlorine atom cation	³P	K_h
179	Cl⁺	Chlorine atom cation	¹D	K_h
180	Br	Bromine atom	²P	K_h
181	Br^-	Bromine atom anion	¹S	K_h
182	Br⁺	Bromine atom cation	³P	K_h
183	HF	Hydrogen fluoride	¹Σ	C_∞v
184	HF^-	hydrogen fluoride anion	²Σ	C_∞v
185	HF⁺	hydrogen fluoride cation	²Π	C_∞v
186	HCl	Hydrogen chloride	¹Σ	C_∞v
187	HCl^-	hydrogen chloride anion	²Σ	C_∞v
188	HCl⁺	hydrogen chloride cation	²Π	C_∞v
189	HBr	hydrogen bromide	¹Σ	C_∞v
190	HBr^-	hydrogen bromide anion	²Σ	C_∞v
191	HBr⁺	hydrogen bromide cation	²Π	C_∞v
192	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
193	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
194	Ne	Neon atom	¹S	K_h
195	Ne	Neon atom
196	Ne⁺	Neon atom cation	²P	K_h
197	Ar	Argon atom	¹S	K_h
198	Kr	Krypton atom	¹S	K_h
199	Kr⁺	Krypton cation	²P	K_h
200	HeLi⁺	Helium Lithium cation
201	NeH	neon hydrogen	²Σ	C_∞v
202	ArH⁺	Argon hydride cation	¹Σ	C_∞v
203	KrH⁺	Protonated Krypton	¹Σ	C_∞v
204	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
205	Li₂	Lithium diatomic	¹Σ_g	D_∞v
206	NaLi	lithium sodium	¹Σ	C_∞v
207	Na₂	Sodium diatomic	¹Σ_g	D_∞h
208	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
209	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
210	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
211	Be₂	Beryllium diatomic	³Π_g	D_∞h
212	BeMg	Beryllium Magnesium	¹Σ	C_∞v
213	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
214	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
215	LiB	Lithium boride	³Π	C_∞v
216	LiAl	Lithium Aluminum
217	NaAl	Sodium aluminum	¹Σ	C_∞v
218	BeB	Beryllium monoboride	²Π	C_∞v
219	B₂	Boron diatomic	³Σ_g	D_∞h
220	B₂	Boron diatomic	¹Σ_g	D_∞h
221	B₂	Boron diatomic	⁵Σ_u	D_∞h
222	B₂⁺	Boron diatomic cation	²Π	D_∞h
223	BAl	Boron Aluminum	³Σ	C_∞v
224	BGa	Boron Gallium	³Σ	C_∞v
225	AlGa	Aluminum Gallium	³Σ	C_∞v
226	AlGa	Aluminum Gallium	¹Σ	C_∞v
227	Ga₂	Gallium diatomic	³P_iu
228	HBBH	Diborane(2)	³Σ_G	D_∞h
229	LiBH₄	Lithium borohydride	¹A₁	C_3v
230	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
231	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
232	B₂H₆	Diborane	¹A_g	D_2h
233	B₂H₆⁺	Diborane cation
234	Al₂H₆	dialane	¹A_G	D_2h
235	Ga₂H₆	digallane	¹A_G	D_2h
236	LiC	Lithium Carbide	⁴Σ	C_∞v
237	BeC	Beryllium Carbide	³Σ^-	C_∞v
238	BeC	Beryllium Carbide
239	CaC	Calcium monocarbide
240	BC	boron monocarbide	⁴Σ^-	C_∞v
241	AlC	Aluminum carbide	⁴Σ	C_∞v
242	BSi	Boron silicide	⁴Σ	C_∞v
243	BSi	Boron silicide	²Σ	C_∞v
244	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
245	C₂	Carbon diatomic	³Σ_g^-
246	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
247	SiC	silicon monocarbide	³Σ	C_∞v
248	SiC	silicon monocarbide	¹Σ	C_∞v
249	GeC	Germanium monocarbide	¹Σ	C_∞v
250	SiGe	Silicon Germanium
251	C₂H	Ethynyl radical	²Σ	C_∞v
252	C₂H^-	Ethynyl anion	¹Σ	C_∞v
253	C₂H₂	Acetylene	¹Σ_g	D_∞h
254	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
255	C₂H₂⁺	acetylene cation
256	CCH₂	vinylidene	³B₂	C_2v
257	H₂CC^-	vinylidene anion
258	HCCH^-	acetylene anion
259	HCCH^-	acetylene anion
260	Si₂H₂	disilyne
261	Si₂H₂	disilyne
262	Si₂H₂	disilyne
263	Si₂H₂	disilyne
264	CH₃Li	methyl lithium	¹A₁	C_3v
265	CH₂BH	methyleneborane	¹A₁	C_2v
266	C₂H₃	vinyl	²A^'	C_s
267	C₂H₃^-	vinyl anion	¹A^'	C_s
268	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
269	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
270	C₂H₄	Ethylene	¹A_g	D_2h
271	C₂H₄^-	Ethylene anion	²A_g	C_2h
272	C₂H₄⁺	Ethylene cation	²B₃	D₂
273	Si₂H₄	Disilene
274	Si₂H₄	Disilene
275	Si₂H₄	Disilene
276	CH₃BH₂	methylborane	¹A^'	C_s
277	C₂H₅	Ethyl radical	²A^'	C_s
278	C₂H₅^-	Ethyl anion	¹A^'	C_s
279	C₂H₆	Ethane	¹A_1g	D_3d
280	C₂H₆	Ethane	¹A₁^'	D_3h
281	Si₂H₆	disilane	¹E_u	D_3d
282	LiN	Lithium Nitride	³Σ	C_∞v
283	LiP	Lithium monophosphide
284	LiP	Lithium monophosphide
285	BeN	Beryllium mononitride	⁴Σ	C_∞v
286	BeN	Beryllium mononitride	²Π	C_∞v
287	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
288	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
289	MgN	Magnesium Nitride
290	MgN	Magnesium Nitride
291	BP	Boron monophosphide	³Π	C_∞v
292	BP	Boron monophosphide	¹Σ	C_∞v
293	AlP	Aluminum monophosphide	³Σ	C_∞v
294	AlP	Aluminum monophosphide	³Π	C_∞v
295	AlP	Aluminum monophosphide	¹Σ	C_∞v
296	GaN	Gallium mononitride	³Π	C_∞v
297	GaN	Gallium mononitride	¹Σ	C_∞v
298	GaP	Gallium monophosphide	³Σ	C_∞v
299	GaP	Gallium monophosphide	¹Σ	C_∞v
300	GaAs	Gallium arsenide	³Π
301	GaAs	Gallium arsenide	¹Σ
302	BN	boron nitride	³Π	C_∞v
303	BN	boron nitride	¹Σ	C_∞v
304	CN	Cyano radical	²Σ	C_∞v
305	CN^-	cyanide anion	¹Σ	C_∞v
306	SiP	Silicon monophosphide	²Π	C_∞v
307	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
308	N₂	Nitrogen diatomic
309	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
310	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
311	PN	Phosphorus mononitride	¹Σ	C_∞v
312	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
313	AsN	Arsenic mononitride	¹Σ	C_∞v
314	AsP	Arsenic monophosphide	¹Σ	C_∞v
315	HCN	Hydrogen cyanide	¹Σ	C_∞v
316	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
317	HNC⁺	hydrogen isocyanide cation
318	HCP⁺	Phosphaethyne cation
319	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
320	LiNH₂	lithium amide
321	HBNH	Boranimine	¹Σ	C_∞v
322	CNH₂	Aminomethylidyne radical	²B₂	C_2v
323	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
324	HCNH	methyleneazane	²A^'	CS cis
325	HCNH	methyleneazane	²A^'	CS trans
326	H₂NN	Isodiazene
327	N₂H₂	(E)-diazene	¹A_g	C_2h
328	N₂H₂	(Z)-Diazene	¹A₁	C_2v
329	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
330	CH₂NH	Methanimine	¹A^'	C_s
331	CH₂NH⁺	Methanimine cation
332	CHNH₂	aminomethylene
333	CHNH₂⁺	Aminocarbene cation
334	CH₂PH	Phosphaethene	¹A^'	C_s
335	BH₂NH₂	Boranamine
336	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
337	N₂H₄	Hydrazine	¹A	C₂
338	N₂H₄⁺	hydrazine cation	²A_G	C_2h
339	CH₃NH₂	methyl amine	¹A^'	C_s
340	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
341	SiH₃NH₂	Silane, amino
342	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
343	BH₃PH₃	borane phosphine
344	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
345	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
346	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
347	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
348	N₂H₇⁺	ammonia ammonium dimer
349	LiO	lithium oxide	²Σ	C_∞v
350	LiS	Lithium monosulfide	²Π	C_∞v
351	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
352	NaO	sodium monoxide	²Σ	C_∞v
353	NaS	Sodium sulfide	²Π	C_∞v
354	LiSe	Lithium monoselenide
355	BeO	beryllium oxide	¹Σ	C_∞v
356	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
357	CaO	Calcium monoxide	¹Σ	C_∞v
358	CaS	Calcium sulfide	¹Σ	C_∞v
359	BO	boron monoxide	²Σ	C_∞v
360	ScO	Scandium monoxide	²Σ	C_∞v
361	GaO	Gallium monoxide	²Σ	C_∞v
362	GaS	Gallium monosulfide
363	CO	Carbon monoxide	¹Σ	C_∞v
364	CO^-	carbon monoxide anion	²Π	C_∞v
365	CO⁺	carbon monoxide cation	²Σ	C_∞v
366	SiO	Silicon monoxide	¹Σ	C_∞v
367	SiS	silicon monosulfide	¹Σ	C_∞v
368	TiO	Titanium monoxide	³Δ	C_∞v
369	CSe	Carbon monoselenide	¹Σ	C_∞v
370	GeO	Germanium monoxide	¹Σ	C_∞v
371	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
372	GeS	Germanium monosulfide	¹Σ	C_∞v
373	SiSe	Silicon Monoselenide
374	SiSe⁺	Silicon Monoselenide cation
375	GeSe	Germanium monoselenide
376	NO	Nitric oxide	²Π	C_∞v
377	NO^-	nitric oxide anion	³Σ	C_∞v
378	NO⁺	nitric oxide cation	¹Σ	C_∞v
379	NS	Mononitrogen monosulfide	²Π	C_∞v
380	NS^-	nitrogen sulfide anion	³Σ	C_∞v
381	PO	Phosphorus monoxide	²Π	C_∞v
382	PS	phosphorus sulfide	²Σ	C_∞v
383	VO	Vanadium monoxide	⁴Σ^-
384	NSe	Nitrogen monoselenide	²Π	C_∞v
385	AsS	Arsenic monosulfide	²Π	C_∞v
386	PSe	Phosphorus monoselenide	²Π	C_∞v
387	AsSe	Arsenic monoselenide	²Π	C_∞v
388	O₂	Oxygen diatomic	³Σ_g	D_∞h
389	O₂	Oxygen diatomic	¹Δ_g	D_∞h
390	O₂^-	oxygen diatomic anion	²Π	D_∞h
391	O₂^--	dioxygen dianion
392	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
393	SO	Sulfur monoxide	³Σ	C_∞v
394	SO	Sulfur monoxide	¹Σ	C_∞v
395	SO⁺	sulfur monoxide cation	²Π	C_∞v
396	S₂	Sulfur diatomic	³Σ_g	D_∞h
397	SeO	Selenium monoxide	³Σ	C_∞v
398	Se₂	Selenium diatomic	³Σ_g	D_∞h
399	LiOH	lithium hydroxide	¹Σ	C_∞v
400	BeOH	beryllium monohydroxide	²A^'	C_s
401	BeOH	beryllium monohydroxide	²Σ	C_∞v
402	HBO	Boron hydride oxide	¹Σ	C_∞v
403	HBS	hydrogen boron sulfide	¹Σ	C_∞v
404	COH	Hydroxymethylidyne
405	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
406	HCO	Formyl radical	²A^'	C_s
407	HCO^-	formyl anion	¹A^'	C_s
408	HCO⁺	Formyl cation	¹Σ	C_∞v
409	HNO	Nitrosyl hydride	¹A^'	C_s
410	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
411	NOH	Hydroxyimidogen	³A^"	C_s
412	NOH⁺	O-protonated nitric oxide	²A^'	C_s
413	HO₂	Hydroperoxy radical	²A^"	C_s
414	HO₂⁺	Hydroperoxy cation	³A^"	C_s
415	HSO⁺	Sulfur Monoxide, S-protonated
416	SOH	Sulfur Hydroxide
417	SOH⁺	Sulfur Monoxide, protonated
418	HS₂	Thiosulfeno radical	²A^"	C_s
419	H₂CO	Formaldehyde	¹A₁	C_2v
420	H₂CO^-	formaldehyde anion	²A^'	C_s
421	H₂CO^-	formaldehyde anion
422	H₂CO⁺	formaldehyde cation	²B₂	C_2v
423	HOCH	hydroxycarbene	¹A^'	CS trans
424	HOCH	hydroxycarbene	¹A^'	CS cis
425	H₂CS	Thioformaldehyde	¹A₁	C_2v
426	H₂CS^-	thioformaldehyde anion
427	H₂CS^-	thioformaldehyde anion
428	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
429	H₂CSe	Selenoformaldehyde
430	H₂NO	nitroxide	²B₁	C_2v
431	H₂NO	nitroxide	²A^'	C_s
432	H₂O₂	Hydrogen peroxide	¹A	C₂
433	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
434	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
435	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
436	H₂OO	water oxide
437	HOSH	hydrogen thioperoxide
438	H₂S₂	Disulfane	¹A	C₂
439	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
440	H₂Se₂	hydrogen diselenide
441	CH₂OH	Hydroxymethyl radical	²A	C₁
442	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
443	CH₃O^-	methoxy anion	¹A₁	C_3v
444	CH₃O⁺	Methoxy cation	³A₁	C_3v
445	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
446	NH₂OH	hydroxylamine	¹A^'	C_s
447	NH₂OH⁺	Hydroxylamine cation
448	NH₃O	Ammonia Oxide	¹A₁	C_3v
449	H₂POH	Phosphinous acid	¹A₁^'	CS trans
450	H₂POH	Phosphinous acid	¹A₁^'	CS cis
451	H₃PO	Phosphine oxide	¹A₁	C_3v
452	NH₂SH	Thiohydroxylamine
453	NH₂SH	Thiohydroxylamine
454	NH₃S	sulfidoazane
455	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
456	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
457	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
458	CH₃OH⁺	Methyl alcohol cation	²A	C₁
459	CH₃SH	Methanethiol	¹A^'	C_s
460	CH₃SH⁺	Methanethiol cation	²A^"	C_s
461	SiH₃OH	silanol
462	NH₂OH₂⁺	protonated hydroxylamine
463	NH₃OH⁺	N-protonated hydroxylamine
464	H₂OH₂O	water dimer	¹A^'	C_s
465	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
466	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
467	LiF	lithium fluoride	¹Σ	C_∞v
468	LiCl	lithium chloride	¹Σ	C_∞v
469	NaF	sodium fluoride	¹Σ	C_∞v
470	NaF⁺	sodium fluoride cation	²Σ	C_∞v
471	NaCl	Sodium Chloride	¹Σ	C_∞v
472	LiBr	Lithium Bromide	¹Σ	C_∞v
473	LiF⁺	lithium fluoride cation	²Π	C_∞v
474	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
475	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
476	TiCl	Titanium Monochloride	⁴Σ	C_∞v
477	ZnF	Zinc monofluoride	²Σ	C_∞v
478	CaBr	Calcium monobromide
479	BF	Boron monofluoride	¹Σ	C_∞v
480	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
481	AlCl	Aluminum monochloride	¹Σ	C_∞v
482	ScF	Scandium monofluoride	¹Σ	C_∞v
483	BBr	Boron monobromide	¹Σ	C_∞v
484	GaF	Gallium monofluoride	¹Σ	C_∞v
485	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
486	AlBr	Aluminum monobromide
487	GaCl	Gallium monochloride	¹Σ_G	C_∞v
488	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
489	GaBr	Gallium monobromide
490	CF	Fluoromethylidyne	²Π	C_∞v
491	SiF	silicon monofluoride	²Π	C_∞v
492	SiF^-	silicon monofluoride anion	³Σ	C_∞v
493	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
494	SiCl	Clorosilylidyne	²Π	C_∞v
495	CBr	Carbon monobromide	²Π	C_∞v
496	GeF	Germanium monofluoride	²Π	C_∞v
497	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
498	GeCl	Germanium monochloride	²Π	C_∞v
499	GeCl⁺	Germanium monochloride cation
500	SiBr	Silicon monobromide	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 anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

100

CH₂D₂

methane-d2

¹A₁

C_2v

101

CH₃D

methane-d

¹A₁

C_3v

102

CH₄

Methane

¹A₁

T_d

103

CH₄^-

Methane anion

²A₁

T_d

104

CH₄^-

Methane anion

²A₁

C_3v

105

CHD₃

methane-d3

¹A₁

C_3v

106

SiH₂D₂

silane-d2

107

SiH₄

Silane

¹A₁

T_d

108

GeH₄

Germane

¹A₁

T_d

109

SiH₅⁺

Silane, protonated

110

Nitrogen atom

⁴S

K_h

111

Nitrogen atom

²D

K_h

112

N⁺

Nitrogen atom cation

³P

K_h

113

Phosphorus atom

⁴S

K_h

114

Vanadium atom

⁴F

K_h

115

V⁺

Vanadium atom cation

⁵D

K_h

116

Arsenic atomic

⁴S

K_h

117

As^-

Arsenic anion

³P

K_h

118

As⁺

Arsenic cation

³P

K_h

119

phosphorus monohydride

³Σ^-

C_∞v

120

AsH

Arsenic monohydride

³Σ

C_∞v

121

AsH

Arsenic monohydride

¹Σ

C_∞v

122

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

123

NH₂

Amino radical

²B₁

C_2v

124

NH₂⁺

Amino cation

³B₁

C_2v

125

NH₂⁺

Amino cation

¹A₁

C_2v

126

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

127

NH₃

Ammonia

¹A₁

C_3v

128

NH₃^-

Ammonia anion

²A₁

C_3v

129

NH₃⁺

ammonia cation

²A₂^"

D_3h

130

PH₃

Phosphine

¹A₁

C_3v

131

PH₃⁺

Phosphine cation

²A₁

C_3v

132

AsH₃

Arsine

¹A₁

C_3v

133

AsH₃⁺

Arsine cation

²A₁

C_3v

134

AsH₄⁺

Arsonium

135

NH₄

Ammonium radical

136

NH₄⁺

ammonium cation

¹A₁

T_d

137

PH₄

Phosphoranyl radical

138

PH₄⁺

phosphonium cation

139

Oxygen atom

³S

K_h

140

O⁺

Oxygen atom cation

⁴S

K_h

141

Sulfur atom

³P

K_h

142

Sulfur atom

143

S^-

Sulfur atom anion

²P

K_h

144

S⁺

Sulfur atom cation

⁴S

K_h

145

Selenium atom

³P

K_h

146

Se^-

Selenium atom anion

²P

K_h

147

Se⁺

Selenium atom cation

⁴S

K_h

148

Hydroxyl radical

²Π

C_∞v

149

OH^-

hydroxide anion

¹Σ

C_∞v

150

OH⁺

hydoxyl cation

³Σ

C_∞v

151

Mercapto radical

²Π

C_∞v

152

HS^-

mercapto anion

¹Σ

C_∞v

153

HS⁺

sulfur monohydride cation

³Σ

C_∞v

154

CrH

Chromium hydride

⁶Σ

C_∞v

155

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

156

HSe

Selenium monohydride

²Π

C_∞v

157

HSe^-

selenium monohydride anion

¹Σ

C_∞v

158

HSe⁺

selenium monohydride cation

³Σ

C_∞v

159

H₂O

Water

¹A₁

C_2v

160

H₂O^-

water anion

²A₁

C_2v

161

H₂O^-

water anion

²A^'

C_s

162

H₂O⁺

water cation

²B₁

C_2v

163

HDO

Water-d1

¹A₁

C_2v

164

H₂S

Hydrogen sulfide

¹A₁

C_2v

165

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

166

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

167

H₂Se

Hydrogen selenide

¹A₁

C_2v

168

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

169

H₃O⁺

hydronium cation

¹A₁

C_3v

170

H₃S⁺

Sulfonium cation

¹A₁

C_3v

171

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

172

Fluorine atom

²P

K_h

173

F^-

Fluorine atom anion

¹S

K_h

174

F⁺

Fluorine atom cation

³S

K_h

175

F⁺

Fluorine atom cation

¹D

K_h

176

Chlorine atom

²P

K_h

177

Cl^-

Chlorine atom anion

¹S

K_h

178

Cl⁺

Chlorine atom cation

³P

K_h

179

Cl⁺

Chlorine atom cation

¹D

K_h

180

Bromine atom

²P

K_h

181

Br^-

Bromine atom anion

¹S

K_h

182

Br⁺

Bromine atom cation

³P

K_h

183

Hydrogen fluoride

¹Σ

C_∞v

184

HF^-

hydrogen fluoride anion

²Σ

C_∞v

185

HF⁺

hydrogen fluoride cation

²Π

C_∞v

186

HCl

Hydrogen chloride

¹Σ

C_∞v

187

HCl^-

hydrogen chloride anion

²Σ

C_∞v

188

HCl⁺

hydrogen chloride cation

²Π

C_∞v

189

HBr

hydrogen bromide

¹Σ

C_∞v

190

HBr^-

hydrogen bromide anion

²Σ

C_∞v

191

HBr⁺

hydrogen bromide cation

²Π

C_∞v

192

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

193

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

194

Neon atom

¹S

K_h

195

Neon atom

196

Ne⁺

Neon atom cation

²P

K_h

197

Argon atom

¹S

K_h

198

Krypton atom

¹S

K_h

199

Kr⁺

Krypton cation

²P

K_h

200

HeLi⁺

Helium Lithium cation

201

NeH

neon hydrogen

²Σ

C_∞v

202

ArH⁺

Argon hydride cation

¹Σ

C_∞v

203

KrH⁺

Protonated Krypton

¹Σ

C_∞v

204

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

205

Li₂

Lithium diatomic

¹Σ_g

D_∞v

206

NaLi

lithium sodium

¹Σ

C_∞v

207

Na₂

Sodium diatomic

¹Σ_g

D_∞h

208

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

209

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

210

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

211

Be₂

Beryllium diatomic

³Π_g

D_∞h

212

BeMg

Beryllium Magnesium

¹Σ

C_∞v

213

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

214

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

215

LiB

Lithium boride

³Π

C_∞v

216

LiAl

Lithium Aluminum

217

NaAl

Sodium aluminum

¹Σ

C_∞v

218

BeB

Beryllium monoboride

²Π

C_∞v

219

B₂

Boron diatomic

³Σ_g

D_∞h

220

B₂

Boron diatomic

¹Σ_g

D_∞h

221

B₂

Boron diatomic

⁵Σ_u

D_∞h

222

B₂⁺

Boron diatomic cation

²Π

D_∞h

223

BAl

Boron Aluminum

³Σ

C_∞v

224

BGa

Boron Gallium

³Σ

C_∞v

225

AlGa

Aluminum Gallium

³Σ

C_∞v

226

AlGa

Aluminum Gallium

¹Σ

C_∞v

227

Ga₂

Gallium diatomic

³P_iu

228

HBBH

Diborane(2)

³Σ_G

D_∞h

229

LiBH₄

Lithium borohydride

¹A₁

C_3v

230

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

231

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

232

B₂H₆

Diborane

¹A_g

D_2h

233

B₂H₆⁺

Diborane cation

234

Al₂H₆

dialane

¹A_G

D_2h

235

Ga₂H₆

digallane

¹A_G

D_2h

236

LiC

Lithium Carbide

⁴Σ

C_∞v

237

BeC

Beryllium Carbide

³Σ^-

C_∞v

238

BeC

Beryllium Carbide

239

CaC

Calcium monocarbide

240

boron monocarbide

⁴Σ^-

C_∞v

241

AlC

Aluminum carbide

⁴Σ

C_∞v

242

BSi

Boron silicide

⁴Σ

C_∞v

243

BSi

Boron silicide

²Σ

C_∞v

244

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

245

C₂

Carbon diatomic

³Σ_g^-

246

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

247

SiC

silicon monocarbide

³Σ

C_∞v

248

SiC

silicon monocarbide

¹Σ

C_∞v

249

GeC

Germanium monocarbide

¹Σ

C_∞v

250

SiGe

Silicon Germanium

251

C₂H

Ethynyl radical

²Σ

C_∞v

252

C₂H^-

Ethynyl anion

¹Σ

C_∞v

253

C₂H₂

Acetylene

¹Σ_g

D_∞h

254

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

255

C₂H₂⁺

acetylene cation

256

CCH₂

vinylidene

³B₂

C_2v

257

H₂CC^-

vinylidene anion

258

HCCH^-

acetylene anion

259

HCCH^-

acetylene anion

260

Si₂H₂

disilyne

261

Si₂H₂

disilyne

262

Si₂H₂

disilyne

263

Si₂H₂

disilyne

264

CH₃Li

methyl lithium

¹A₁

C_3v

265

CH₂BH

methyleneborane

¹A₁

C_2v

266

C₂H₃

vinyl

²A^'

C_s

267

C₂H₃^-

vinyl anion

¹A^'

C_s

268

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

269

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

270

C₂H₄

Ethylene

¹A_g

D_2h

271

C₂H₄^-

Ethylene anion

²A_g

C_2h

272

C₂H₄⁺

Ethylene cation

²B₃

D₂

273

Si₂H₄

Disilene

274

Si₂H₄

Disilene

275

Si₂H₄

Disilene

276

CH₃BH₂

methylborane

¹A^'

C_s

277

C₂H₅

Ethyl radical

²A^'

C_s

278

C₂H₅^-

Ethyl anion

¹A^'

C_s

279

C₂H₆

Ethane

¹A_1g

D_3d

280

C₂H₆

Ethane

¹A₁^'

D_3h

281

Si₂H₆

disilane

¹E_u

D_3d

282

LiN

Lithium Nitride

³Σ

C_∞v

283

LiP

Lithium monophosphide

284

LiP

Lithium monophosphide

285

BeN

Beryllium mononitride

⁴Σ

C_∞v

286

BeN

Beryllium mononitride

²Π

C_∞v

287

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

288

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

289

MgN

Magnesium Nitride

290

MgN

Magnesium Nitride

291

Boron monophosphide

³Π

C_∞v

292

Boron monophosphide

¹Σ

C_∞v

293

AlP

Aluminum monophosphide

³Σ

C_∞v

294

AlP

Aluminum monophosphide

³Π

C_∞v

295

AlP

Aluminum monophosphide

¹Σ

C_∞v

296

GaN

Gallium mononitride

³Π

C_∞v

297

GaN

Gallium mononitride

¹Σ

C_∞v

298

GaP

Gallium monophosphide

³Σ

C_∞v

299

GaP

Gallium monophosphide

¹Σ

C_∞v

300

GaAs

Gallium arsenide

³Π

301

GaAs

Gallium arsenide

¹Σ

302

boron nitride

³Π

C_∞v

303

boron nitride

¹Σ

C_∞v

304

Cyano radical

²Σ

C_∞v

305

CN^-

cyanide anion

¹Σ

C_∞v

306

SiP

Silicon monophosphide

²Π

C_∞v

307

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

308

N₂

Nitrogen diatomic

309

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

310

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

311

Phosphorus mononitride

¹Σ

C_∞v

312

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

313

AsN

Arsenic mononitride

¹Σ

C_∞v

314

AsP

Arsenic monophosphide

¹Σ

C_∞v

315

HCN

Hydrogen cyanide

¹Σ

C_∞v

316

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

317

HNC⁺

hydrogen isocyanide cation

318

HCP⁺

Phosphaethyne cation

319

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

320

LiNH₂

lithium amide

321

HBNH

Boranimine

¹Σ

C_∞v

322

CNH₂

Aminomethylidyne radical

²B₂

C_2v

323

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

324

HCNH

methyleneazane

²A^'

CS cis

325

HCNH

methyleneazane

²A^'

CS trans

326

H₂NN

Isodiazene

327

N₂H₂

(E)-diazene

¹A_g

C_2h

328

N₂H₂

(Z)-Diazene

¹A₁

C_2v

329

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

330

CH₂NH

Methanimine

¹A^'

C_s

331

CH₂NH⁺

Methanimine cation

332

CHNH₂

aminomethylene

333

CHNH₂⁺

Aminocarbene cation

334

CH₂PH

Phosphaethene

¹A^'

C_s

335

BH₂NH₂

Boranamine

336

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

337

N₂H₄

Hydrazine

¹A

C₂

338

N₂H₄⁺

hydrazine cation

²A_G

C_2h

339

CH₃NH₂

methyl amine

¹A^'

C_s

340

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

341

SiH₃NH₂

Silane, amino

342

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

343

BH₃PH₃

borane phosphine

344

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

345

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

346

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

347

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

348

N₂H₇⁺

ammonia ammonium dimer

349

LiO

lithium oxide

²Σ

C_∞v

350

LiS

Lithium monosulfide

²Π

C_∞v

351

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

352

NaO

sodium monoxide

²Σ

C_∞v

353

NaS

Sodium sulfide

²Π

C_∞v

354

LiSe

Lithium monoselenide

355

BeO

beryllium oxide

¹Σ

C_∞v

356

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

357

CaO

Calcium monoxide

¹Σ

C_∞v

358

CaS

Calcium sulfide

¹Σ

C_∞v

359

boron monoxide

²Σ

C_∞v

360

ScO

Scandium monoxide

²Σ

C_∞v

361

GaO

Gallium monoxide

²Σ

C_∞v

362

GaS

Gallium monosulfide

363

Carbon monoxide

¹Σ

C_∞v

364

CO^-

carbon monoxide anion

²Π

C_∞v

365

CO⁺

carbon monoxide cation

²Σ

C_∞v

366

SiO

Silicon monoxide

¹Σ

C_∞v

367

SiS

silicon monosulfide

¹Σ

C_∞v

368

TiO

Titanium monoxide

³Δ

C_∞v

369

CSe

Carbon monoselenide

¹Σ

C_∞v

370

GeO

Germanium monoxide

¹Σ

C_∞v

371

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

372

GeS

Germanium monosulfide

¹Σ

C_∞v

373

SiSe

Silicon Monoselenide

374

SiSe⁺

Silicon Monoselenide cation

375

GeSe

Germanium monoselenide

376

Nitric oxide

²Π

C_∞v

377

NO^-

nitric oxide anion

³Σ

C_∞v

378

NO⁺

nitric oxide cation

¹Σ

C_∞v

379

Mononitrogen monosulfide

²Π

C_∞v

380

NS^-

nitrogen sulfide anion

³Σ

C_∞v

381

Phosphorus monoxide

²Π

C_∞v

382

phosphorus sulfide

²Σ

C_∞v

383

Vanadium monoxide

⁴Σ^-

384

NSe

Nitrogen monoselenide

²Π

C_∞v

385

AsS

Arsenic monosulfide

²Π

C_∞v

386

PSe

Phosphorus monoselenide

²Π

C_∞v

387

AsSe

Arsenic monoselenide

²Π

C_∞v

388

O₂

Oxygen diatomic

³Σ_g

D_∞h

389

O₂

Oxygen diatomic

¹Δ_g

D_∞h

390

O₂^-

oxygen diatomic anion

²Π

D_∞h

391

O₂^--

dioxygen dianion

392

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

393

Sulfur monoxide

³Σ

C_∞v

394

Sulfur monoxide

¹Σ

C_∞v

395

SO⁺

sulfur monoxide cation

²Π

C_∞v

396

S₂

Sulfur diatomic

³Σ_g

D_∞h

397

SeO

Selenium monoxide

³Σ

C_∞v

398

Se₂

Selenium diatomic

³Σ_g

D_∞h

399

LiOH

lithium hydroxide

¹Σ

C_∞v

400

BeOH

beryllium monohydroxide

²A^'

C_s

401

BeOH

beryllium monohydroxide

²Σ

C_∞v

402

HBO

Boron hydride oxide

¹Σ

C_∞v

403

HBS

hydrogen boron sulfide

¹Σ

C_∞v

404

COH

Hydroxymethylidyne

405

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

406

HCO

Formyl radical

²A^'

C_s

407

HCO^-

formyl anion

¹A^'

C_s

408

HCO⁺

Formyl cation

¹Σ

C_∞v

409

HNO

Nitrosyl hydride

¹A^'

C_s

410

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

411

NOH

Hydroxyimidogen

³A^"

C_s

412

NOH⁺

O-protonated nitric oxide

²A^'

C_s

413

HO₂

Hydroperoxy radical

²A^"

C_s

414

HO₂⁺

Hydroperoxy cation

³A^"

C_s

415

HSO⁺

Sulfur Monoxide, S-protonated

416

SOH

Sulfur Hydroxide

417

SOH⁺

Sulfur Monoxide, protonated

418

HS₂

Thiosulfeno radical

²A^"

C_s

419

H₂CO

Formaldehyde

¹A₁

C_2v

420

H₂CO^-

formaldehyde anion

²A^'

C_s

421

H₂CO^-

formaldehyde anion

422

H₂CO⁺

formaldehyde cation

²B₂

C_2v

423

HOCH

hydroxycarbene

¹A^'

CS trans

424

HOCH

hydroxycarbene

¹A^'

CS cis

425

H₂CS

Thioformaldehyde

¹A₁

C_2v

426

H₂CS^-

thioformaldehyde anion

427

H₂CS^-

thioformaldehyde anion

428

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

429

H₂CSe

Selenoformaldehyde

430

H₂NO

nitroxide

²B₁

C_2v

431

H₂NO

nitroxide

²A^'

C_s

432

H₂O₂

Hydrogen peroxide

¹A

C₂

433

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

434

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

435

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

436

H₂OO

water oxide

437

HOSH

hydrogen thioperoxide

438

H₂S₂

Disulfane

¹A

C₂

439

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

440

H₂Se₂

hydrogen diselenide

441

CH₂OH

Hydroxymethyl radical

²A

C₁

442

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

443

CH₃O^-

methoxy anion

¹A₁

C_3v

444

CH₃O⁺

Methoxy cation

³A₁

C_3v

445

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

446

NH₂OH

hydroxylamine

¹A^'

C_s

447

NH₂OH⁺

Hydroxylamine cation

448

NH₃O

Ammonia Oxide

¹A₁

C_3v

449

H₂POH

Phosphinous acid

¹A₁^'

CS trans

450

H₂POH

Phosphinous acid

¹A₁^'

CS cis

451

H₃PO

Phosphine oxide

¹A₁

C_3v

452

NH₂SH

Thiohydroxylamine

453

NH₂SH

Thiohydroxylamine

454

NH₃S

sulfidoazane

455

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

456

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

457

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

458

CH₃OH⁺

Methyl alcohol cation

²A

C₁

459

CH₃SH

Methanethiol

¹A^'

C_s

460

CH₃SH⁺

Methanethiol cation

²A^"

C_s

461

SiH₃OH

silanol

462

NH₂OH₂⁺

protonated hydroxylamine

463

NH₃OH⁺

N-protonated hydroxylamine

464

H₂OH₂O

water dimer

¹A^'

C_s

465

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

466

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

467

LiF

lithium fluoride

¹Σ

C_∞v

468

LiCl

lithium chloride

¹Σ

C_∞v

469

NaF

sodium fluoride

¹Σ

C_∞v

470

NaF⁺

sodium fluoride cation

²Σ

C_∞v

471

NaCl

Sodium Chloride

¹Σ

C_∞v

472

LiBr

Lithium Bromide

¹Σ

C_∞v

473

LiF⁺

lithium fluoride cation

²Π

C_∞v

474

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

475

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

476

TiCl

Titanium Monochloride

⁴Σ

C_∞v

477

ZnF

Zinc monofluoride

²Σ

C_∞v

478

CaBr

Calcium monobromide

479

Boron monofluoride

¹Σ

C_∞v

480

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

481

AlCl

Aluminum monochloride

¹Σ

C_∞v

482

ScF

Scandium monofluoride

¹Σ

C_∞v

483

BBr

Boron monobromide

¹Σ

C_∞v

484

GaF

Gallium monofluoride

¹Σ

C_∞v

485

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

486

AlBr

Aluminum monobromide

487

GaCl

Gallium monochloride

¹Σ_G

C_∞v

488

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

489

GaBr

Gallium monobromide

490

Fluoromethylidyne

²Π

C_∞v

491

SiF

silicon monofluoride

²Π

C_∞v

492

SiF^-

silicon monofluoride anion

³Σ

C_∞v

493

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

494

SiCl

Clorosilylidyne

²Π

C_∞v

495

CBr

Carbon monobromide

²Π

C_∞v

496

GeF

Germanium monofluoride

²Π

C_∞v

497

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

498

GeCl

Germanium monochloride

²Π

C_∞v

499

GeCl⁺

Germanium monochloride cation

500

SiBr

Silicon monobromide

²Π

C_∞v

501

SiBr⁺

Silicon monobromide cation

502

NCl

nitrogen monochloride

³Σ

C_∞v

503

AsF

Arsenic monofluoride

³Σ

C_∞v

504

AsF

Arsenic monofluoride

¹Δ

C_∞v

505

NBr

nitrogen monobromide

³Σ^-

C_∞v

506

AsCl

Arsenic monochloride

³Σ

C_∞v

507

PBr

Phosphorus monobromide

508

Oxygen monofluoride

²Π

C_∞v

509

ClO

Monochlorine monoxide

²Π

C_∞v

510

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

511

Monosulfur monofluoride

²Π

C_∞v

512

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

513

SCl

sulfur monochloride

²Π

C_∞v

514

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

515

BrO

Bromine monoxide

²Π

C_∞v

516

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

517

BrO⁺

Bromine monoxide cation

518

SeF

Selenium monofluoride

²Π

C_∞v

519

SBr

Sulfur monobromide radical

520

SBr⁺

Sulfur monobromide cation

521

SeCl

Selenium monochloride

²Π

C_∞v

522

SeBr

Selenium monobromide

523

BrCl

Bromine monochloride

¹Σ

C_∞v

524

F₂

Fluorine diatomic

¹Σ_g

D_∞h

525

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

526

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

527

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

528

ClF⁺

clorine monofluoride cation

²Π

C_∞v

529

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

530

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

531

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

532

BrF

Bromine monofluoride

¹Σ

C_∞v

533

Br₂

Bromine diatomic

¹Σ_g

D_∞h

534

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

535

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

536

HCF

Fluoromethylene

¹A^'

C_s

537

HCF

Fluoromethylene

³A^"

C_s

538

HCCl

Chloromethylene

¹A^'

C_s

539

HCCl

Chloromethylene

³A^"

C_s

540

HSiF

fluorosilylene

541

HSiCl

Chlorosilylene

542

HSiBr

monobromosilylene

543

HOF

Hypofluorous acid

¹A^'

C_s

544

HOCl

hypochlorous acid

¹A^'

C_s

545

HOCl⁺

hypochlorous acid cation

546

HOBr

Hypobromous acid

¹A^'

C_s

547

HOBr⁺

Hypobromous acid cation

²A^"

C_s

548

F₂H⁺

Fluorine, protonated

¹A^'

C_s

549

ClFH⁺

Chlorine fluoride, F-protonated

550

FClH⁺

Chlorine fluoride, Cl-protonated

551

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

552

CH₂Br

bromomethyl radical

553

CH₂F

fluoromethyl radical

²A

C_s

554

CH₂F⁺

fluoromethyl cation

555

CH₂Cl⁺

chloromethyl cation

556

CH₂Cl

chloromethyl radical

²A^'

C_s

557

CH₂Cl

chloromethyl radical

²B₁

C_2v

558

NH₂Cl

chloramine

¹A^'

C_s

559

CH₃F⁺

methyl fluoride cation

560

CD₃F

methylfluoride-d3

¹A₁

C_3v

561

CH₃F

Methyl fluoride

¹A₁

C_3v

562

CD₃Cl

methyl chloride d3

¹A₁

C_3v

563

CH₃Cl

Methyl chloride

¹A₁

C_3v

564

SiH₃F

monofluorosilane

¹A₁

C_3v

565

SiH₃Cl

chlorosilane

¹A₁

C₁

566

CH₃Br

methyl bromide

¹A₁

C_3v

567

GeH₃F

monofluorogermane

568

GeH₃Cl

monochlorogermane

569

SiH₃Br

bromosilane

¹A₁

C_3v

570

NH₃Cl⁺

protonated monochloroammonia

571

CH₃ClH⁺

methyl chloride, protonated

572

NH₄Cl

Ammonium chloride

573

LiNe⁺

Lithium Neon cation

574

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

575

Ar₂

Argon diatomic

¹S_g

D_∞h

576

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

577

Li₃

Lithium trimer

²B₂

C_2v

578

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

579

C₃

carbon trimer

¹Σ_g

D_∞h

580

C₃

carbon trimer

¹A₁

C_2v

581

SiC₂

Silicon dicarbide

582

C₃H₃

cyclopropenyl radical

²A^'

C_s

583

C₃H₄

cyclopropene

¹A₁

C_2v

584

CH₂CCH₂

allene

¹A₁

D_2d

585

CH₃CCH

propyne

¹A^'

C_3v

586

C₃H₅

Allyl radical

²A₂

C_2v

587

C₃H₅

Allyl radical

²A^"

C_s

588

CH₃CHCH

1-propenyl radical

²A^'

C_s

589

C₃H₆

Cyclopropane

¹A₁^'

D_3h

590

CH₂CHCH₃

Propene

¹A^'

C_s

591

C₃H₇

n-Propyl radical

²A^"

C₁

592

CH₃CHCH₃

Isopropyl radical

²A

C₂

593

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

594

C₃H₈

Propane

¹A₁

C_2v

595

Si₃H₈

trisilane

596

LiCN

lithium cyanide

¹Σ

C*V LiCN

597

LiCN

lithium cyanide

¹A^'

C_s

598

LiCN

lithium cyanide

¹Σ

C*V LiNC

599

NaCN

Sodium Cyanide

¹Σ

C_∞v

600

NaCN

Sodium Cyanide

¹A

C_s

601

NaCN

Sodium Cyanide

¹Σ

C_∞v

602

ZnCN

Zinc monocyanide

²Σ

C_∞v

603

ZnNC

Zinc isocyanide

²Σ

C_∞v

604

AlCN

Aluminum monocyanide

605

AlNC

Aluminum isocyanide

606

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

607

CNN

Diazocarbene

608

NCN

Cyanoimidogen

³Σ_g

D_∞h

609

NCN

Cyanoimidogen

¹Σ_g

D_∞h

610

N₃

azide radical

²Π_g

D_∞h

611

N₃⁺

azide cation

³Σ_g

D_∞h

612

N₃⁺

azide cation

³Σ

C_∞v

613

HCCN

cyanomethylene

³A^"

C_s

614

HCCN

cyanomethylene

³Σ

C_∞v

615

HCCN

cyanomethylene

616

HN₃

hydrogen azide

¹A^'

C_s

617

HN₃⁺

Hydrazoic acid cation

618

HNCNH

diiminomethane

¹A

C₂

619

NH₂CN

cyanamide

¹A₁

C_2v

620

HNNNH⁺

1,2-Triazadienium

621

NH₂NN⁺

hydrazoic acid, protonated

622

CH₃CN

Acetonitrile

¹A₁

C_3v

623

CH₃CN^-

acetonitrile anion

²E

C_3v

624

CH₃CN^-

acetonitrile anion

²A^'

C_s

625

CHNCH₂

2H-Azirine

626

CHNHCH

1H-Azirine

627

H₂CCNH

Ethenimine

628

H₂CNCH

methyleneaminomethylene

629

HCCNH₂

Ethynamine

630

HCNCH₂⁺

2H-Azirine cation

631

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

632

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

633

NH₂CNH⁺

cyanamide, cn protonated

634

NH₃CN⁺

cyanamide, amine protonated

635

CH₂CHNH

vinylazine

²A^"

CS cis

636

CH₂CHNH

vinylazine

²A^"

CS trans

637

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

638

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

639

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

640

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

641

CH₃CH₂NH₂

Ethylamine

642

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

643

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

644

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

645

Li₂O

dilithium oxide

¹Σ_g

D_∞h

646

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

647

Li₂S

dilithium sulfide

¹A₁

C_2v

648

Na₂O

disodium monoxide

¹Σ_g

Linear

649

Na₂O

disodium monoxide

¹A₁

C_2v

650

Na₂S

Sodium sulfide

651

Na₂S

Sodium sulfide

652

LiO₂

Lithium dioxide

653

NaO₂

Sodium superoxide

654

CCO

Dicarbon monoxide

³Σ

C_∞v

655

CCO

Dicarbon monoxide

¹Π

C_∞v

656

NCO

isocyanato radical

²Π

C_∞v

657

N₂O

Nitrous oxide

¹Σ

C_∞v

658

N₂O^-

Nitrous oxide anion

²A^'

C_s

659

NNS

Nitrogen sulfide

¹Σ

C_∞v

660

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

661

CO₂

Carbon dioxide

¹Σ_g

D_∞h

662

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

663

OCS

Carbonyl sulfide

¹Σ

C_∞v

664

CS₂

Carbon disulfide

¹Σ_g

D_∞h

665

CS₂^-

Carbon disulfide anion

²A₁

C_2v

666

TiO₂

Titanium dioxide

¹A₁

C_2v

667

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

668

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

669

OCSe

Carbonyl selenide

¹Σ

C_∞v

670

SCSe

Carbon sulfide selenide

671

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

672

CSe₂

Carbon diselenide

¹A₁

D_∞h

673

NO₂

Nitrogen dioxide

²A₁

C_2v

674

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

675

NSO

sulfinyl amidogen

676

SNO

Nitrogen oxide sulfide

677

AsO₂

Aresenic dioxide

²A₁

C_2v

678

O₃

Ozone

¹A₁

C_s

679

SO₂

Sulfur dioxide

¹A₁

C_2v

680

SSO

Disulfur monoxide

¹A^'

C_s

681

S₃

Sulfur trimer

¹A₁

C_2v

682

S₃

Sulfur trimer

683

S₃⁺

Sulfur trimer cation

²B₂

C_2v

684

SeO₂

Selenium dioxide

¹A₁

C_2v

685

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

686

HCCO

ketenyl radical

²Π

C_∞v

687

HCCO

ketenyl radical

²A^"

C_s

688

HCNO

fulminic acid

¹Σ

C_∞v

689

HCNO

fulminic acid

¹A^'

C_s

690

HNCS

Isothiocyanic acid

691

HSCN

thiocyanic acid

¹A^'

C_s

692

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

693

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

694

HCOO

formate neutral radical

²A^'

C_s

695

HOCO

Hydrocarboxyl radical

¹A^'

cis

696

HOCO

Hydrocarboxyl radical

¹A^'

trans

697

O₃H⁺

protonated ozone

¹A^'

C_s

698

O₃H⁺

protonated ozone

699

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

700

C₂H₂O

Oxirene

¹A₁

C_2v

701

CH₂CO

Ketene

¹A₁

C_2v

702

CH₂CS

Thioketene

703

Be(OH)₂

Beryllium hydroxide

704

Be(OH)₂

Beryllium hydroxide

705

NH₂NO

Nitrosamide

¹A

C₁

706

H₂COO

Dioxymethyl radical

²A^'

C_s

707

H₂COO⁺

dioxymethyl cation

²A^'

C_s

708

HCOOH

Formic acid

¹A^'

C_s

709

HCOOH

Formic acid

710

H₂O₃

Hydrogen trioxide

¹A

C₂

711

HSSSH

trisulfane

¹A^'

C_s

712

NaOCH₃

Sodium methoxide

¹A₁

C_3v

713

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

714

BH₃CO

Borane carbonyl

¹A₁

C_3v

715

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

716

CH₂COH⁺

ketene, protonated

717

CH₂NOH

formaldoxime

¹A^'

C_s

718

CH₃NO

nitrosomethane

¹A^'

C_s

719

CHONH₂

formamide

¹A^'

Planar

720

CHONH₂

formamide

¹A

Non-Planar

721

CNOH₃

1,2-oxaziridine

¹A

C₁

722

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

723

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

724

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

725

CHSNH₂

thioformamide

726

NHCHSH

Methanimidothioic acid

727

C₂H₄O

Ethylene oxide

¹A₁

C_2v

728

C₂H₄O⁺

ethylene oxide cation

729

CH₃CHO

Acetaldehyde

¹A^'

C_s

730

CH₃CHO⁺

acetaldehyde cation

731

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

732

C₂H₄S

Thiirane

¹A₁

C_2v

733

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

734

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

735

NH₂CHOH⁺

Formamide, O-protonated

736

CH₂(OH)₂

methanediol

¹A

C₂

737

CH₃SSH

Hydrogen methyl disulfide

738

HSCH₂SH

Methanedithiol

739

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

740

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

741

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

742

NH₂CH₂OH

aminomethanol

743

CH₃CH₂SH

ethanethiol

¹A^'

C_s

744

CH₃CH₂SH

ethanethiol

¹A

C₁

745

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

746

CH₃SCH₃⁺

dimethyl sulfide cation

747

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

748

CuF₂

Copper difluoride

²Π_g

D_∞h

749

CNF

iso cyanogen fluoride

¹Σ

C_∞v

750

BrCN

Cyanogen bromide

¹Σ

C_∞v

751

FBO

Boron monofluoride monoxide

752

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

753

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

754

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

755

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

756

BeBr₂

Beryllium bromide

757

CaBr₂

Calcium dibromide

758

FCO

Carbonyl fluoride

²A^'

C_s

759

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

760

ClCO

carbonyl monochloride

²A^'

C_s

761

BF₂

Boron difluoride radical

²A₁

C_2v

762

FNO

Nitrosyl fluoride

¹A^'

C_s

763

ClNO

Nitrosyl chloride

¹A^'

C_s

764

FNS

Thionitrosyl fluoride

¹A^'

C_s

765

FSN

Thiazyl fluoride

¹A^'

C_s

766

OPCl

Phosphorus oxychloride

767

CF₂

Difluoromethylene

¹A₁

D_∞h

768

CFCl

chlorofluoromethylene

¹A^'

C_s

769

SiF₂

Silicon difluoride

¹A₁

C_2v

770

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

771

GeF₂

Germanium difluoride

¹A₁

C_2v

772

GeCl₂

Germanium dichloride

¹A₁

C_2v

773

CBr₂

dibromomethylene

¹A₁

C_2v

774

CBr₂

dibromomethylene

³B₁

C_2v

775

FOO⁺

Fluorine dioxide cation

776

OClO

Chlorine dioxide

²B₁

D_∞h

777

OClO^-

Chlorine dioxide anion

¹A^'

C_s

778

ClSO

Sulfur chloride oxide

²A^"

C_s

779

BrOO

Bromine dioxide

780

OBrO

Bromine dioxide radical

²B₁

C_2v

781

PF₂

Phosphorus difluoride

782

PF₂⁺

Phosphorus difluoride cation

783

FClO

chlorosyl fluoride

¹A^'

C_s

784

ClOF

Chlorine hypofluorite

¹A^'

C_s

785

SF₂

sulfur difluoride

¹A₁

C_2v

786

SF₂^-

sulfur difluoride anion

²A^'

C_s

787

SF₂^-

sulfur difluoride anion

²Π

D_∞h

788

SCl₂

Sulfur dichloride

¹A₁

C_2v

789

SeF₂

Selenium difluoride

790

SeCl₂

Selenium Dichloride

791

SBr₂

Sulfur dibromide

792

SeBr₂

Selenium dibromide

793

F₃^-

trifluoride anion

¹Σ_g

D_∞h

794

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

795

Br₃^-

tribromide anion

796

SFCl

Sulfur chloride fluoride

797

HCCF

Fluoroacetylene

¹Σ

C_∞v

798

HCCCl

Chloroacetylene

¹Σ

C_∞v

799

HCCBr

bromoacetylene

¹Σ

C_∞v

800

HFCO⁺

formyl fluoride cation

²A^'

C_s

801

CHCl₂

dichloromethyl radical

²B₁

C_2v

802

CHCl₂

dichloromethyl radical

²A^'

C_s

803

CHF₂

difluoromethyl radical

²A

C_s

804

CHF₂⁺

difluoromethyl cation

805

CHFCl

Chlorofluoromethyl radical

806

CHFCl⁺

Chlorofluoromethyl cation

807

CHCl₂⁺

dichloromethyl cation

808

CHBr₂

dibromomethyl radical

809

NHF₂

difluoramine

810

NHCl₂

dichloroamine

811

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

812

SiH₂F₂

difluorosilane

813

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

814

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

815

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

816

CH₂Br₂

dibromomethane

¹A₁

C_2v

817

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

818

CH₃MgBr

Methyl Magnesium Bromide

819

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

820

CH₂FOH

fluoromethanol

821

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

822

CHClCH₃

1-chloroethyl radical

²A

C₁

823

C₂H₅Br

Ethyl bromide

¹A^'

C_s

824

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

825

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

826

C₄

Carbon tetramer

³Σ_g

D_∞h

827

C₄

Carbon tetramer

828

C₄H₂

Diacetylene

¹Σ_g

D_∞h

829

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

830

C₄H₄

cyclobutadiene

¹A_g

D_2h

831

C₄H₄

Tetrahedrane

832

C₄H₆

1-Methylcyclopropene

¹A

C₁

833

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

834

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

835

C₄H₈

methylcyclopropane

¹A^'

C_s

836

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

837

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

838

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

839

Li₃N

trilithium nitride

¹A^'

D_3h

840

Li₃N

trilithium nitride

¹A₁

C_3v

841

C₂N₂

Cyanogen

¹Σ_g

D_∞h

842

As₄

Arsenic tetramer

¹A₁

T_d

843

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

844

H₂CNCN

cyanamide, methylene

845

HNCCNH

Ethenediimine

846

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

847

CH₃N₃

methyl azide

¹A^'

C_s

848

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

849

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

850

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

851

C₂H₅CN

ethyl cyanide

¹A^'

C_s

852

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

853

H₂NCHCHNH₂

diaminoethylene

854

CH₇N₃

triaminomethane

855

C₄H₈

cyclobutane

¹A₁

D_2d

856

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

857

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

858

N(SiH₃)₃

trisilylamine

859

(CH₃)₃NH⁺

protonated trimethyl amine

860

C₃O

Tricarbon monoxide

¹Σ

C_∞v

861

ONNO

NO dimer

¹A_g

trans C2H

862

ONNO

NO dimer

¹A₁

cis C2V

863

S₂N₂

Disulfur dinitride

¹A_G

D_2h

864

CS₃^--

Carbonotrithioate

865

NO₃^-

nitrate anion

¹A₁^'

D_3h

866

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

867

SO₃

Sulfur trioxide

¹A₁^'

D_3h

868

SO₃^--

Sulfate dianion

869

SeO₃

selenium trioxide

¹A₁^'

D_3h

870

S₄

Sulfur tetramer

871

S₄

Sulfur tetramer

872

S₄

Sulfur tetramer

873

NH₂NO₂

nitramide

¹A^'

C_s

874

C₃H₂O

Propadienal

875

C₃H₂O

Propadienal

876

C₂H₂O₂

Ethanedial

¹A_g

C_2h

877

H₂SO₃

Sulfurous acid

¹A^'

C_s

878

CH₃NCO

methylisocyante

879

HOCH₂CN

cyanomethanol

880

CH₃NO₂

Methane, nitro-

¹A^'

C_s

881

NH₂COOH

Carbamic acid

¹A^'

C_s

882

NH₂COOH

Carbamic acid

¹A

C₁

883

H₃AlO₃

Aluminum hydroxide

884

CH₂CHCHO

Acrolein

¹A^'

C_s

885

CH₂CHCHO

Acrolein

886

NH₂CONH₂

Urea

¹A

C₂

887

NH₂CONH₂

Urea

¹A^'

C_s

888

NH₂CONH₂

Urea

¹A₁

C_2v

889

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

890

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

891

CH₃COCH₂

Acetonyl radical

²A^"

C_s

892

CH₂C(OH)NH₂

1-amino vinyl alchohol

893

CH₃C(OH)=NH

Ethaninidic acid

894

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

895

HCONHCH₃

N-methylformamide

¹A^'

CS cis

896

HCONHCH₃

N-methylformamide

¹A^'

CS trans

897

CH₃CSNH₂

Ethanethioamide

898

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

899

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

900

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

901

C₃H₅OH

Cyclopropanol

¹A

C₁

902

C₃H₆O

2-Propen-1-ol

¹A

C₁

903

C₃H₆O

Acetone enol

¹A^'

C_s

904

C₃H₆O

Oxetane

¹A₁

C_2v

905

C₃H₆O

Oxetane

¹A^'

C_s

906

CH₃CH₂CHO

Propanal

¹A^'

C_s

907

CH₃COCH₃^-

acetone anion

²A^'

C_s

908

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

909

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

910

C₃H₇OH

1-Propanol

911

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

912

Li₂F₂

Lithium fluoride dimer

913

FNO₂

Nitryl fluoride

¹A₁

C_2v

914

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

915

ClONO

chlorine nitrite

¹A^'

CS cis

916

CF₂O

Carbonic difluoride

¹A₁

C_2v

917

CF₂O⁺

Carbonic difluoride cation

918

Cl₂CS

Thiophosgene

¹A₁

C_2v

919

BF₃

Borane, trifluoro-

¹A^'

D_3h

920

BF₃⁺

boron trifluoride cation

²B₂

C_2v

921

BF₃⁺

boron trifluoride cation

922

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

923

BClF₂

Chlorodifluoroborane

924

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

925

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

926

BCl₃⁺

Boron Trichloride cation

927

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

928

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

929

BBr₃

Boron tribromide

¹A₁^'

D_3h

930

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

931

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

932

CF₂Cl

difluorochloromethyl radical

933

SiF₃

Silicon trifluoride radical

²A₁

C_3v

934

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

935

CFCl₂

dichlorofluoromethyl radical

936

CBr₃

tribromomethyl radical

937

ClO₂F

Chloryl fluoride

¹A^'

C_s

938

F₂SO

Thionyl Fluoride

¹A^'

C_s

939

ClOOCl

Dichlorine dioxide

¹A

C₂

940

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

941

SSCl₂

Thiothionyl chloride

942

NF₃

Nitrogen trifluoride

¹A₁

C_3v

943

NCl₃

nitrogen trichloride

¹A₁

C_3v

944

AsCl₃

Arsenous trichloride

¹A₁

C_3v

945

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

946

PBr₃

Phosphorus tribromide

¹A₁

C_3v

947

SF₃

Sulfur trifluoride

²A^'

C_s

948

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

949

ClF₃

Chlorine trifluoride

¹A₁

C_2v

950

HClO₃

Chloric Acid

¹A^'

C_s

951

HClO₃

Chloric Acid

¹A

C₁

952

CHF₃

Methane, trifluoro-

¹A₁

C_3v

953

SiHF₃

trifluorosilane

954

CDCl₃

trichloromethane-d

¹A₁

C_3v

955

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

956

CHFClBr

fluorochlorobromomethane

¹A

C₁

957

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

958

CHBr₂F

dibromofluoromethane

959

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

960

AsF₃H⁺

Arsenic trifluoride, protonated

961

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

962

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

963

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

964

CHBrCHBr

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

965

CHBrCHBr

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

966

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

967

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

968

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

969

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

970

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

971

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

972

CH₂BrCH₂Cl

1-bromo-2-chloroethane

973

CH₂BrCH₂Cl

1-bromo-2-chloroethane

974

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

975

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

976

CH₂CHCH₂F

Allyl Fluoride

977

CH₂CHCH₂F

Allyl Fluoride

978

CH₃CHCHF

trans-1-Fluoro-1-propene

979

CH₂FCH₂OH

2-fluoroethanol

980

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

981

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

982

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

983

CH₂FCH₂CH₃

1-Fluoropropane

984

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

985

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

986

B₅H₉

pentaborane9

987

C₅H₄

pentatetraene

988

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

989

C₅H₆

Propellane

¹A₁

D_3h

990

C₅H₈

Bicyclo[1.1.1]pentane

991

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

992

CH₂N₄

1H-Tetrazole

¹A^'

C_s

993

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

994

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

995

C₄H₄N

pyrrolide radical

²A₂

C_2v

996

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

997

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

998

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

999

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1000

C₄H₅N

Pyrrole

¹A₁

C_2v

1001

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1002

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1003

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1004

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1005

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1006

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1007

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1008

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1009

B₂O₃

diboron trioxide

1010

B₂O₃

diboron trioxide

1011

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1012

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1013

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1014

HOONO₂

peroxy nitric acid

¹A

C₁

1015

HSO₄^-

bisulfate anion

¹A^'

C_s

1016

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1017

CHOOCHO

diformyl ether

1018

H₂SeO₄

Selenic acid

¹A

C₂

1019

C₃H₃NO

Isoxazole

¹A^'

C_s

1020

C₃H₃NO

Oxazole

¹A^'

C_s

1021

C₃H₃NS

Thiazole

1022

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1023

C₄H₄Se

selenophene

1024

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1025

HOCHCCHOH

allenediol

¹A

C₂

1026

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1027

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1028

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1029

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1030

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1031

CH₂CHSCHCH₂

Divinyl sulfide

1032

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1033

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1034

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1035

C₄H₁₀O

1-Butanol

¹A^'

C_s

1036

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1037

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1038

C₄H₉SH

1-Butanethiol

1039

BrONO₂

Bromine nitrate

¹A^'

C_s

1040

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1041

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1042

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1043

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1044

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1045

CBrCl₂F

bromodichlorofluoromethane

1046

CBr₂ClF

dibromochlorofluoromethane

1047

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1048

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1049

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1050

CBr₄

Carbon tetrabromide

¹A₁

T_d

1051

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1052

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1053

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1054

SeF₄

Selenium tetrafluoride

1055

SCl₄

Sulfur tetrachloride

1056

CF₃OH

trifluoromethanol

¹A^'

C_s

1057

CH₂ClCCCl

1,3-dichloropropyne

1058

CHCl₂CCH

3,3-dichloropropyne

1059

CHCl₂CHO

dichloroacetaldehyde

1060

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1061

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1062

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1063

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1064

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1065

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1066

CH₂FCH₂CH₂F

1,3-difluoropropane

1067

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1068

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1069

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1070

C₂H₂N₂O

Furazan

1071

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1072

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1073

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1074

C₆H₅^-

phenyl anion

¹A₁

C_2v

1075

C₆H₆

Prismane

1076

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1077

C₆H₆

Benzvalene

¹A₁

C_2v

1078

C₆H₆

Dewar Benzene

1079

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1080

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1081

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1082

C₆H₈

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

¹A^'

C_2h

1083

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1084

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1085

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1086

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1087

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1088

C₆H₁₂

hex-1-ene

¹A^'

C_s

1089

N₃P₃

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

1090

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1091

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1092

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1093

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1094

C₃H₂O₃

vinylene carbonate

1095

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1096

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1097

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1098

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1099

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1100

C₅H₆O

2H-Pyran

1101

C₅H₆O

Pentadienal

1102

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1103

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1104

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1105

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1106

C₅H₈O

Cyclopentanone

¹A

C₂

1107

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1108

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1109

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1110

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1111

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1112

C₄F₂

difluorobutadiyne

1113

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1114

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1115

C₂ClF₃

Ethene, chlorotrifluoro-

1116

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1117

CFClCClF

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

¹A_G

C_2h

1118

CFClCFCl

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

¹A₁

C_2v

1119

C₂Br₄

tetrabromoethene

1120

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1121

SiF₅^-

silicon pentafluoride anion

1122

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1123

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1124

SF₅

Sulfur pentafluoride

²A₁

C_4v

1125

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1126

CHFClCHClF

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

¹A_G

C_i

1127

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1128

CHFClCHFCl

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

¹A

C₂

1129

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1130

CHCl₂CHCl₂

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

1131

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1132

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1133

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1134

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1135

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1136

C₄H₈O₂

Butanoic acid

¹A

C₁

1137

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1138

C₇H₁₄

cycloheptane

¹A

C₂

1139

CH(CN)₃

tricyanomethane

1140

HN=C=C(CN)₂

Dicyanoketenimine

1141

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1142

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1143

C₅H₈O₂

Acetylacetone

¹A

C₂

1144

C₇H₁₀

Norbornene

1145

C₆H₁₂O

Oxepane

1146

F₂CCCF₂

tetrafluoroallene

1147

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1148

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1149

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1150

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1151

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1152

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1153

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1154

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1155

C₈H₆

Calicene

¹A₁

C_2v

1156

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1157

C₈H₆

Pentalene

¹A_g

C_2h

1158

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1159

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1160

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1161

S₄N₄

Tetrasulfur tetranitride

1162

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1163

C₅H₉NO₂

Proline

¹A

C₁

1164

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1165

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1166

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1167

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1168

C₆H₄Cl₂

1,4-dichlorobenzene

1169

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1170

C₉H₈

Indene

¹A^'

C_s

1171

C₉H₈

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

¹A₁

D_2d

1172

C₉H₂₀

Nonane

¹A₁

C_2v

1173

C(CN)₄

tetracyanomethane

¹A₁

T_d

1174

C₃F₆

hexafluoropropene

1175

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1176

C₈H₁₈O

1-Octanol

1177

C₁₀H₈

Azulene

¹A₁

C_2v

1178

C₁₀H₈

naphthalene

¹A_g

D_2h

1179

C₁₀H₁₀

bullvalene

1180

C₁₂H₈

biphenylene

¹A_g

D_2h

1181

C₁₂H₁₀

Heptalene

¹A

C₂

1182

S₂F₁₀

disulphur decafluoride

1183

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1184

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	CH₃	Methyl radical	ch3
61	SiH₃^-	Silyl anion	sih3-
62	CH₄⁺	Methane cation	ch4+
63	SiH₄⁺	Silane cation	sih4+
64	SnH₄	Stannane	snh4
65	N^-	Nitrogen atom anion	n-
66	P^-	Phosphorus atom anion	p-
67	P⁺	Phosphorus atom cation	p+
68	Sb	Antimony atom	sb
69	NH	Imidogen	nh
70	NH^-	Imidogen anion	nh-
71	NH⁺	imidogen cation	nh+
72	PH^-	phosphorus monohydride anion	ph-
73	PH⁺	phosphorus monohydride cation	ph+
74	SbH	Antimony monohydride	sbh
75	ND₂	Amidogen-d2	nd2
76	NH₂^-	amino anion	nh2-
77	PH₂	Phosphino radical	ph2
78	PH₂^-	Phosphino anion	ph2-
79	PH₂⁺	Phosphino cation	ph2+
80	AsH₂	Arsenic dihydride	ash2
81	ND₃	Ammonia-d3	nd3
82	SbH₃	Stibine	sbh3
83	O^-	Oxygen atom anion	o-
84	Cr	Chromium atom	cr
85	Te	Tellurium atom	te
86	Te⁺	Tellurium atom cation	te+
87	DO	Hydroxyl-d	od
88	DS	Mercapto-d	ds
89	TeH	Telluryl radical	teh
90	D₂O	Deuterium oxide	d2o
91	D₂S	Hydrogen sulfide-d2	d2s
92	H₂Te	Hydrogen Telluride	h2te
93	Mn	Manganese atom	mn
94	I	Iodine atom	iodine
95	I^-	Iodine atom anion	iodine-
96	I⁺	Iodine atom cation	iodine+
97	DF	Hydrofluoric acid-d	df
98	DCl	Hydrochloric acid-d	dcl
99	HI	Hydrogen iodide	hi
100	HI⁺	Hydrogen iodide cation	hi+
101	H₂F⁺	dihydrogen fluoride cation	h2f+
102	H₂I⁺	Iodonium	h2i+
103	Ne^-	Neon atom anion	ne-
104	Ar^-	Argon atom anion	ar-
105	Ar⁺	Argon atom cation	ar+
106	Fe	Iron atom	fe
107	Xe	Xenon atom	xe
108	NeH⁺	neon hydrogen cation	neh+
109	XeH⁺	Xenon, protonated	xeh+
110	Co	Cobalt atom	cobalt
111	Ni	Nickel atom	ni
112	Li₂^-	lithium diatomic anion	li2-
113	NaLi^-	lithium sodium anion	lina-
114	NaLi⁺	lithium sodium cation	lina+
115	LiK	Lithium Potassium	lik
116	NaK	Sodium Potassium	nak
117	NaK⁺	Sodium Potassium diatomic cation	nak+
118	K₂	Potassium diatomic	k2
119	Cu₂	Copper diatomic	cu2
120	LiBe	Lithium Beryllium	libe
121	LiMg	Lithium magnesium	limg
122	NaBe	Sodium Beryllium	nabe
123	NaMg	Sodium Magnesium	namg
124	Be₂^-	Beryllium diatomic anion	be2-
125	Be₂⁺	Beryllium diatomic cation	be2+
126	Mg₂^-	magnesium diatomic anion	mg2-
127	Mg₂⁺	magnesium diatomic cation	mg2+
128	B₂^-	Boron diatomic anion	b2-
129	Al₂	Aluminum diatomic	al2
130	Al₂^-	aluminum diatomic anion	al2-
131	Al₂⁺	aluminum diatomic cation	al2+
132	BC^-	boron monocarbide anion	bc-
133	BC⁺	boron monocarbide cation	bc+
134	C₂^-	carbon diatomic anion	c2-
135	SiC^-	silicon monocarbide anion	sic-
136	SiC⁺	silicon monocarbide cation	sic+
137	Si₂	Silicon diatomic	si2
138	Si₂^-	silcon diatomic anion	si2-
139	Si₂⁺	silcon diatomic cation	si2+
140	Ge₂	Germanium diatomic	ge2
141	C₂H⁺	Ethynyl cation	c2h+
142	ZnCH₂	Zinc methylene	znch2
143	CCH₂	vinylidene	vinylidene
144	CuCH₃	monomethyl copper	cuch3
145	ZnCH₃	Zinc monomethyl	znch3
146	CH₃CH	methylmethylene	ch3ch
147	CH₂SiH₂	silaethylene	ch2sih2
148	C₂H₅⁺	Ethyl cation	c2h5+
149	C₂H₆⁺	ethane cation	c2h6+
150	CH₃SiH₃	methyl silane	ch3sih3
151	GeH₃CH₃	methyl germane	geh3ch3
152	C₂H₇⁺	Ethane, protonated	c2h7+
153	LiN⁺	Lithium Nitride cation	lin+
154	BeN^-	Beryllium mononitride anion	ben-
155	BN^-	boron nitride anion	bn-
156	AlN^-	aluminum mononitride anion	aln-
157	AlN⁺	aluminum mononitride cation	aln+
158	BN⁺	boron nitride cation	bn+
159	AlN	Aluminum nitride	aln
160	CN⁺	Cyano cation	cn+
161	CP	Carbon monophosphide	cp
162	CP^-	carbon monophosphide anion	cp-
163	CP⁺	carbon monophosphide cation	cp+
164	SiN	Silicon nitride	sin
165	SiN^-	silicon mononitride anion	sin-
166	SiN⁺	silicon mononitride cation	sin+
167	SiP^-	Silicon monophosphide anion	sip-
168	SiP⁺	Silicon monophosphide cation	sip+
169	TiN	Titanium mononitride	tin
170	PN^-	phosphorus nitride anion	pn-
171	PN⁺	phosphorus nitride cation	pn+
172	P₂^-	phosphorus diatomic anion	p2-
173	P₂⁺	phosphorus diatomic cation	p2+
174	SbN	Antimony nitride	sbn
175	As₂	Arsenic diatomic	as2
176	HNB	hydrogen nitrogen boron	hnb
177	HNC	hydrogen isocyanide	hnc
178	HCN^-	Hydrogen cyanide anion	hcn-
179	HCP	Phosphaethyne	hcp
180	NNH	Dinitrogen monohydride	nnh
181	HPO	Hydrogen phosphorus oxide	hpo
182	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
183	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
184	H₂CN⁺	hydrocyanonium cation	h2cn+
185	HCNH⁺	N-protonated HCN	hcnh+
186	P₂H₄	Diphosphine	p2h4
187	CH₃PH₂	Methyl phosphine	ch3ph2
188	BH₃NH₃	borane ammonia	bh3nh3
189	CH₃NH₃⁺	protonated methylamine	ch3nh3+
190	LiO^-	lithium oxide anion	lio-
191	LiO⁺	lithium oxide cation	lio+
192	NaO^-	sodium oxide anion	nao-
193	NaO⁺	sodium oxide cation	nao+
194	KO	Potassium monoxide	ko
195	KO⁺	Potassium monoxide cation	ko+
196	CuO	Copper Monoxide	cuo
197	BeO^-	Beryllium monoxide anion	beo-
198	BeS	beryllium sulfide	bes
199	MgO	magnesium oxide	mgo
200	MgO^-	magnesium oxide anion	mgo-
201	MgO⁺	magnesium oxide cation	mgo+
202	MgS	magnesium sulfide	mgs
203	MgS^-	magnesium sulfide anion	mgs-
204	MgS⁺	magnesium sulfide cation	mgs+
205	ZnO	zinc monoxide	zno
206	ZnS	Zinc sulfide	zns
207	BeS^-	Beryllium monosulfide anion	bes-
208	BeS⁺	Beryllium monosulfide cation	bes+
209	BO^-	boron monoxide anion	bo-
210	AlO	Aluminum monoxide	alo
211	AlO^-	Aluminum monoxide anion	alo-
212	AlO⁺	aluminum monoxide cation	alo+
213	BS	boron sulfide	bs
214	BS^-	boron monosulfide anion	bs-
215	BS⁺	boron monosulfide cation	bs+
216	AlS	Aluminum sulfide	als
217	AlS^-	aluminum monosulfide anion	als-
218	AlS⁺	aluminum monosulfide cation	als+
219	BO⁺	boron monoxide cation	bo+
220	CS	carbon monosulfide	cs
221	CS^-	carbon monosulfide anion	cs-
222	CS⁺	carbon monosulfide cation	cs+
223	SiO^-	silicon monoxide anion	sio-
224	SiO⁺	silicon monoxide cation	sio+
225	SiS^-	silicon monosulfide anion	sis-
226	SiS⁺	silicon monosulfide cation	sis+
227	CSe^-	Carbon monoselenide anion	cse-
228	CSe⁺	Carbon monoselenide cation	cse+
229	NS⁺	nitrogen sulfide cation	ns+
230	PO^-	phosphorus monoxide anion	po-
231	PO⁺	phosphorus monoxide cation	po+
232	PS^-	phosphorus monosulfide anion	ps-
233	PS⁺	phosphorus monosulfide cation	ps+
234	AsO	Arsenic monoxide	aso
235	SO^-	sulfur monoxide anion	so-
236	S₂^-	sulfur diatomic anion	s2-
237	S₂⁺	sulfur diatomic cation	s2+
238	SeO^-	selenium monoxide anion	seo-
239	SeO⁺	selenium monoxide cation	seo+
240	SeS	Selenium monosulfide	ses
241	SeS^-	selenium monosulfide anion	ses-
242	SeS⁺	selenium monosulfide cation	ses+
243	TeO	Tellurium monoxide	teo
244	Se₂^-	selenium diatomic anion	se2-
245	Se₂⁺	selenium diatomic cation	se2+
246	Te₂	Tellurium diatomic	te2
247	NaOH	sodium hydroxide	naoh
248	KOH	Potassium hydroxide	koh
249	MgOH	magnesium hydroxide	mgoh
250	CaOH	Calcium monohydroxide	caoh
251	HCS	Thioformyl radical	hcs
252	HCS^-	Thioformyl anion	hcs-
253	HCS⁺	Thioformyl cation	hcs+
254	HNO^-	Nitrosyl hydride anion	hno-
255	HNS	Sulfur imide	hns
256	HNS^-	Sulfur imide anion	hns-
257	HO₂^-	Hydroperoxy anion	ho2-
258	CH₃O	Methoxy radical	ch3o
259	CH₃S	thiomethoxy	ch3s
260	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
261	CH₃OH	Methyl alcohol	ch3oh
262	CH₃SeH	Methane selenol	ch3seh
263	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
264	H₂ONH₃	Water Ammonia Dimer	h2onh3
265	LiCl^-	lithium chloride anion	licl-
266	LiCl⁺	lithium chloride cation	licl+
267	NaF^-	sodium fluoride anion	naf-
268	KF	Potassium Fluoride	kf
269	NaCl^-	sodium chloride anion	nacl-
270	NaCl⁺	sodium chloride cation	nacl+
271	KCl	Potassium Chloride	kcl
272	CuF	Copper monofluoride	cuf
273	LiBr^-	lithium bromide anion	libr-
274	LiBr⁺	lithium bromide cation	libr+
275	CuCl	Copper monochloride	cucl
276	NaBr	Sodium Bromide	nabr
277	NaBr^-	sodium bromide anion	nabr-
278	NaBr⁺	sodium bromide cation	nabr+
279	KBr	Potassium Bromide	kbr
280	LiI	Lithium Iodide	lii
281	NaI	Sodium Iodide	nai
282	KI	Potassium Iodide	ki
283	LiF^-	lithium fluoride anion	lif-
284	BeF	Beryllium monofluoride	bef
285	BeF⁺	Beryllium monofluoride cation	bef+
286	BeCl	beryllium monochloride	becl
287	MgF	Magnesium monofluoride	mgf
288	MgF^-	magnesium fluoride anion	mgf-
289	CaF	Calcium monofluoride	caf
290	MgCl	magnesium monochloride	mgcl
291	MgCl^-	magnesium monochloride anion	mgcl-
292	MgCl⁺	magnesium monochloride cation	mgcl+
293	CaCl	calcium monochloride	cacl
294	ZnF^-	Zinc monofluoride anion	znf-
295	ZnF⁺	Zinc monofluoride cation	znf+
296	ZnCl	Zinc monochloride	zncl
297	BeCl^-	beryllium monochloride anion	becl-
298	BeCl⁺	beryllium monochloride cation	becl+
299	BF^-	Boron monofluoride anion	bf-
300	BF⁺	Boron monofluoride cation	bf+
301	AlF^-	Aluminum monofluoride anion	alf-
302	AlF⁺	Aluminum monofluoride cation	alf+
303	BCl	boron monochloride	bcl
304	BCl^-	boron monochloride anion	bcl-
305	BCl⁺	boron monochloride cation	bcl+
306	AlCl^-	aluminum monochloride anion	alcl-
307	AlCl⁺	aluminum monochloride cation	alcl+
308	AlI	Aluminum monoiodide	ali
309	CF^-	carbon monofluoride anion	cf-
310	CF⁺	carbon monofluoride cation	cf+
311	CCl	carbon monochloride	ccl
312	CCl^-	carbon monochloride anion	ccl-
313	CCl⁺	carbon monochloride cation	ccl+
314	SiCl^-	silicon monochloride anion	sicl-
315	SiCl⁺	silicon monochloride cation	sicl+
316	NF	nitrogen fluoride	nf
317	NF^-	nitrogen monofluorine anion	nf-
318	NF⁺	nitrogen monofluoirde cation	nf+
319	NCl^-	nitrogen monochloride anion	ncl-
320	NCl⁺	nitrogen monochloride cation	ncl+
321	PF	phosphorus monofluoride	pf
322	PF^-	phosphorus monofluoride anion	pf-
323	PF⁺	phosphorus monofluoride cation	pf+
324	PCl	phosphorus chloride	pcl
325	PCl^-	phosphorus monochloride anion	pcl-
326	PCl⁺	phosphorus monochloride cation	pcl+
327	SbF	Antimony monofluoride	sbf
328	SbCl	Antimony monochloride	sbcl
329	FO^-	flourine oxide anion	fo-
330	FO⁺	fluorine monoxide cation	fo+
331	ClO^-	chlorine monoxide anion	clo-
332	SF^-	sulfur monofluoride anion	sf-
333	SCl^-	sulfur monochloride anion	scl-
334	IO	Iodine monoxide	io
335	ClF^-	clorine monofluoride anion	clf-
336	BrF^-	bromine fluoride anion	brf-
337	BrF⁺	bromine fluoride cation	brf+
338	BrCl^-	bromine chloride anion	brcl-
339	BrCl⁺	bromine chloride cation	brcl+
340	IF	Iodine monofluoride	if
341	ICl	Iodine monochloride	icl
342	IBr	Iodine monobromide	ibr
343	I₂	Iodine diatomic	i2
344	I₂⁺	Iodine diatomic cation	i2+
345	CHBr	bromomethylene	chbr
346	DOCl	Hypochlorous acid-d	docl
347	HOI	Hypoiodous acid	hoi
348	FHF	Hydrogen difluoride	fhf
349	FHF^-	Hydrogen difluoride anion	fhf-
350	NH₂F	monofluoroamine	nh2f
351	H₂F₂	Hydrogen fluoride dimer	h2f2
352	CH₃Cl⁺	Methyl chloride cation	ch3cl+
353	CH₃I	methyl iodide	ch3i
354	SiH₃I	Silyl Iodide	sih3i
355	Ne₂	Neon diatomic	ne2
356	C₃⁺	carbon trimer cation	c3+
357	C₃H₃	Propargyl radical	propargyl
358	C₃H₃^-	Propargyl anion	c3h3-
359	C₃H₃⁺	cyclopropenyl cation	cpr+
360	C₃H₃⁺	Propargyl cation	c3h3+
361	C₃H₅⁺	Allyl cation	allyl+
362	Zn(CH₃)₂	dimethyl zinc	dmz
363	C₃H₇⁺	cyclopropane, protonated	c3h7+
364	SiH₂(CH₃)₂	dimethylsilane	dms
365	KCN	Potassium cyanide	kcn
366	CuCN	Copper cyanide	cucn
367	N₃^-	azide anion	n3-
368	HCNN	diazomethyl radical	hcnn
369	CH₂N₂	diazirine	ch2n2
370	CH₂NN	diazomethane	ch2nn
371	CH₃CN⁺	Acetonitrile cation	ch3cn+
372	CH₃NC	methyl isocyanide	ch3nc
373	NHCHNH₂	aminomethanimine	cn2h4
374	C₂H₅N	Aziridine	c2h5n
375	CH₂CHNH₂	aminoethene	aminoethene
376	CH₂NCH₃	N-methylmethanimine	nmm
377	CH₃CHNH	ethanimine	ethanimine
378	NH₂BHNH₂	diaminoborane	nh2bhnh2
379	CH₃NHCH₃	Dimethylamine	ch3nhch3
380	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
381	Li₂O⁺	dilithium oxide cation	li2o+
382	CNO^-	fulminate	cno-
383	NCO^-	cyanate	nco-
384	SCN	thiocyanato radical	scn
385	SCN^-	thiocyanide anion	scn-
386	BO₂	Boron dioxide	bo2
387	BO₂^-	Boron dioxide anion	bo2-
388	BO₂⁺	Boron dioxide cation	bo2+
389	N₂O⁺	Nitrous oxide cation	n2o+
390	CO₂^-	Carbon dioxide anion	co2-
391	OCS⁺	Carbonyl sulfide cation	cos+
392	SiO₂	silicon dioxide	sio2
393	CS₂⁺	Carbon disulfide cation	cs2+
394	SCTe	Carbon sulfide Telluride	scte
395	NO₂^-	Nitrogen dioxide anion	no2-
396	PO₂	Phosphorus dioxide	po2
397	PO₂^-	Phosphorus dioxide anion	po2-
398	PO₂⁺	Phosphorus dioxide cation	po2+
399	O₃^-	Ozone anion	o3-
400	O₃⁺	Ozone cation	o3+
401	SO₂^-	Sulfur dioxide anion	so2-
402	SO₂⁺	Sulfur dioxide cation	so2+
403	S₃^-	Sulfur trimer anion	s3-
404	TeO₂	Tellurium Dioxide	teo2
405	CS₂H⁺	Carbon disulfide, protonated	cs2h+
406	HNCO	Isocyanic acid	hnco
407	HOCN	cyanic acid	hocn
408	HCO₂^-	formate anion	hco2-
409	HNNO	nitrosoazane	hnno
410	HOCO⁺	Hydrocarboxyl cation	hoco+
411	HNO₂	Nitrous acid	hno2
412	HNO₂⁺	nitrous acid cation	hno2+
413	CH₂CO⁺	Ketene cation	ch2co+
414	HCCOH	ethynol	hccoh
415	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
416	CH₂O₂	Dioxirane	diox
417	CH₂CHO	Vinyloxy radical	ch2cho
418	CH₃CO	Acetyl radical	ch3co
419	CH₃CO^-	Acetyl anion	ch3co-
420	CH₃CO⁺	acetyl cation	ch3co+
421	CH₂OOH	CH2OOH radical	ch2ooh
422	CH₃OO	methylperoxy radical	ch3oo
423	CH₃OO^-	methylperoxy anion	ch3oo-
424	CH₃OO⁺	methylperoxy cation	ch3oo+
425	CH₂CHOH	ethenol	ch2choh
426	CH₂CHSH	Ethenethiol	ch2chsh
427	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
428	CH₃OOH	Methyl peroxide	ch3ooh
429	H₂OH₂CO	water formaldehyde dimer	h2oh2co
430	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
431	CH₃CH₂O	Ethoxy radical	ethoxy
432	CH₃OCH₂	methoxymethyl radical	ch3och2
433	CH₃CH₂OH	Ethanol	etoh
434	CH₃OCH₃	Dimethyl ether	meome
435	CH₃OHH₂O	methanol water dimer	ch3ohh2o
436	H₂OCH₃OH	water methanol dimer	h2och3oh
437	ZnF₂	Zinc difluoride	znf2
438	FCN	Cyanogen fluoride	fcn
439	ClCN	chlorocyanogen	clcn
440	ICN	Cyanogen iodide	icn
441	MgCl₂	Magnesium dichloride	mgcl2
442	ZnCl₂	Zinc dichloride	zncl2
443	CaF₂	Calcium difluoride	caf2
444	BrNO	Nitrosyl bromide	brno
445	INO	Nitrosyl iodide	ino
446	CF₂^-	Difluoromethylene anion	cf2-
447	CF₂⁺	Difluoromethylene cation	cf2+
448	CCl₂	dichloromethylene	ccl2
449	CCl₂^-	dichloromethylene anion	ccl2-
450	CCl₂⁺	dichloromethylene cation	ccl2+
451	SiCl₂	Dichlorosilylene	sicl2
452	FOO	Dioxygen monofluoride radical	foo
453	ClOO	chloroperoxy radical	cloo
454	ClOO⁺	chloroperoxy cation	cloo+
455	OClO⁺	Chlorine dioxide cation	oclo+
456	ClS₂	Sulfur chloride	cls2
457	NF₂	Difluoroamino radical	nf2
458	NF₂⁺	Difluoroamino cation	nf2+
459	F₂O	Difluorine monoxide	f2o
460	SF₂⁺	sulfur difluoride cation	sf2+
461	Cl₂O	Dichlorine monoxide	cl2o
462	BrOCl	Bromine hypochlorite	brocl
463	BrOBr	Bromine oxide	brobr
464	I₃^-	triiodide	i3-
465	HCCF⁺	fluoroacetylene cation	hccf+
466	HFCO	formyl fluoride	hfco
467	COHCl	Formyl chloride	cohcl
468	COHBr	Formyl bromide	cohbr
469	BHF₂	Difluoroborane	bhf2
470	BHCl₂	Borane, dichloro-	bhcl2
471	HOClO	Chlorous acid	hoclo
472	CH₂FCl	fluorochloromethane	ch2fcl
473	CH₂FI	fluoroiodomethane	ch2fi
474	CH₂ClI	chloroiodomethane	ch2cli
475	CH₂BrI	bromoiodomethane	ch2bri
476	CH₂I₂	Diiodomethane	ch2i2
477	CH₂CHF⁺	fluoroethene cation	ch2chf+
478	C₂H₃Cl	Ethene, chloro-	ch2chcl
479	C₂H₃Br	vinyl bromide	c2h3br
480	C₂H₃I	Vinyl iodide	c2h3i
481	CH₃OCl	methyl hypochlorite	ch3ocl
482	C₂H₅F	fluoroethane	c2h5f
483	CH₃CH₂Cl	Ethyl chloride	c2h5cl
484	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
485	C₂H₅I	Ethyl iodide	c2h5i
486	XeF₂	Xenon difluoride	xef2
487	C₄⁺	Carbon tetramer cation	c4+
488	C₂H₃CCH	1-Buten-3-yne	c2h3cch
489	H₂CCCCH₂	Butatriene	h2cccch2
490	C₄H₆	Cyclobutene	c822355
491	C₄H₆	Methylenecyclopropane	c6142730
492	CH₂CCHCH₃	1,2-Butadiene	butad12
493	CH₂CHCHCH₂	1,3-Butadiene	c106990
494	CH₃CCCH₃	2-Butyne	c503173
495	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
496	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
497	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
498	B(CH₃)₃	trimethylborane	bme3
499	Al(CH₃)₃	trimethyl aluminum	tma
500	C(CH₃)₃	Tert-butyl radical	tbutyl

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+

CH₃

Methyl radical

ch3

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

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

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

100

HI⁺

Hydrogen iodide cation

hi+

101

H₂F⁺

dihydrogen fluoride cation

h2f+

102

H₂I⁺

Iodonium

h2i+

103

Ne^-

Neon atom anion

ne-

104

Ar^-

Argon atom anion

ar-

105

Ar⁺

Argon atom cation

ar+

106

Iron atom

107

Xenon atom

108

NeH⁺

neon hydrogen cation

neh+

109

XeH⁺

Xenon, protonated

xeh+

110

Cobalt atom

cobalt

111

Nickel atom

112

Li₂^-

lithium diatomic anion

li2-

113

NaLi^-

lithium sodium anion

lina-

114

NaLi⁺

lithium sodium cation

lina+

115

LiK

Lithium Potassium

lik

116

NaK

Sodium Potassium

nak

117

NaK⁺

Sodium Potassium diatomic cation

nak+

118

K₂

Potassium diatomic

119

Cu₂

Copper diatomic

cu2

120

LiBe

Lithium Beryllium

libe

121

LiMg

Lithium magnesium

limg

122

NaBe

Sodium Beryllium

nabe

123

NaMg

Sodium Magnesium

namg

124

Be₂^-

Beryllium diatomic anion

be2-

125

Be₂⁺

Beryllium diatomic cation

be2+

126

Mg₂^-

magnesium diatomic anion

mg2-

127

Mg₂⁺

magnesium diatomic cation

mg2+

128

B₂^-

Boron diatomic anion

b2-

129

Al₂

Aluminum diatomic

al2

130

Al₂^-

aluminum diatomic anion

al2-

131

Al₂⁺

aluminum diatomic cation

al2+

132

BC^-

boron monocarbide anion

bc-

133

BC⁺

boron monocarbide cation

bc+

134

C₂^-

carbon diatomic anion

c2-

135

SiC^-

silicon monocarbide anion

sic-

136

SiC⁺

silicon monocarbide cation

sic+

137

Si₂

Silicon diatomic

si2

138

Si₂^-

silcon diatomic anion

si2-

139

Si₂⁺

silcon diatomic cation

si2+

140

Ge₂

Germanium diatomic

ge2

141

C₂H⁺

Ethynyl cation

c2h+

142

ZnCH₂

Zinc methylene

znch2

143

CCH₂

vinylidene

144

CuCH₃

monomethyl copper

cuch3

145

ZnCH₃

Zinc monomethyl

znch3

146

CH₃CH

methylmethylene

ch3ch

147

CH₂SiH₂

silaethylene

ch2sih2

148

C₂H₅⁺

Ethyl cation

c2h5+

149

C₂H₆⁺

ethane cation

c2h6+

150

CH₃SiH₃

methyl silane

ch3sih3

151

GeH₃CH₃

methyl germane

geh3ch3

152

C₂H₇⁺

Ethane, protonated

c2h7+

153

LiN⁺

Lithium Nitride cation

lin+

154

BeN^-

Beryllium mononitride anion

ben-

155

BN^-

boron nitride anion

bn-

156

AlN^-

aluminum mononitride anion

aln-

157

AlN⁺

aluminum mononitride cation

aln+

158

BN⁺

boron nitride cation

bn+

159

AlN

Aluminum nitride

aln

160

CN⁺

Cyano cation

cn+

161

Carbon monophosphide

162

CP^-

carbon monophosphide anion

cp-

163

CP⁺

carbon monophosphide cation

cp+

164

SiN

Silicon nitride

sin

165

SiN^-

silicon mononitride anion

sin-

166

SiN⁺

silicon mononitride cation

sin+

167

SiP^-

Silicon monophosphide anion

sip-

168

SiP⁺

Silicon monophosphide cation

sip+

169

TiN

Titanium mononitride

tin

170

PN^-

phosphorus nitride anion

pn-

171

PN⁺

phosphorus nitride cation

pn+

172

P₂^-

phosphorus diatomic anion

p2-

173

P₂⁺

phosphorus diatomic cation

p2+

174

SbN

Antimony nitride

sbn

175

As₂

Arsenic diatomic

as2

176

HNB

hydrogen nitrogen boron

hnb

177

HNC

hydrogen isocyanide

hnc

178

HCN^-

Hydrogen cyanide anion

hcn-

179

HCP

Phosphaethyne

hcp

180

NNH

Dinitrogen monohydride

nnh

181

HPO

Hydrogen phosphorus oxide

hpo

182

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

183

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

184

H₂CN⁺

hydrocyanonium cation

h2cn+

185

HCNH⁺

N-protonated HCN

hcnh+

186

P₂H₄

Diphosphine

p2h4

187

CH₃PH₂

Methyl phosphine

ch3ph2

188

BH₃NH₃

borane ammonia

bh3nh3

189

CH₃NH₃⁺

protonated methylamine

ch3nh3+

190

LiO^-

lithium oxide anion

lio-

191

LiO⁺

lithium oxide cation

lio+

192

NaO^-

sodium oxide anion

nao-

193

NaO⁺

sodium oxide cation

nao+

194

Potassium monoxide

195

KO⁺

Potassium monoxide cation

ko+

196

CuO

Copper Monoxide

cuo

197

BeO^-

Beryllium monoxide anion

beo-

198

BeS

beryllium sulfide

bes

199

MgO

magnesium oxide

mgo

200

MgO^-

magnesium oxide anion

mgo-

201

MgO⁺

magnesium oxide cation

mgo+

202

MgS

magnesium sulfide

mgs

203

MgS^-

magnesium sulfide anion

mgs-

204

MgS⁺

magnesium sulfide cation

mgs+

205

ZnO

zinc monoxide

zno

206

ZnS

Zinc sulfide

zns

207

BeS^-

Beryllium monosulfide anion

bes-

208

BeS⁺

Beryllium monosulfide cation

bes+

209

BO^-

boron monoxide anion

bo-

210

AlO

Aluminum monoxide

alo

211

AlO^-

Aluminum monoxide anion

alo-

212

AlO⁺

aluminum monoxide cation

alo+

213

boron sulfide

214

BS^-

boron monosulfide anion

bs-

215

BS⁺

boron monosulfide cation

bs+

216

AlS

Aluminum sulfide

als

217

AlS^-

aluminum monosulfide anion

als-

218

AlS⁺

aluminum monosulfide cation

als+

219

BO⁺

boron monoxide cation

bo+

220

carbon monosulfide

221

CS^-

carbon monosulfide anion

cs-

222

CS⁺

carbon monosulfide cation

cs+

223

SiO^-

silicon monoxide anion

sio-

224

SiO⁺

silicon monoxide cation

sio+

225

SiS^-

silicon monosulfide anion

sis-

226

SiS⁺

silicon monosulfide cation

sis+

227

CSe^-

Carbon monoselenide anion

cse-

228

CSe⁺

Carbon monoselenide cation

cse+

229

NS⁺

nitrogen sulfide cation

ns+

230

PO^-

phosphorus monoxide anion

po-

231

PO⁺

phosphorus monoxide cation

po+

232

PS^-

phosphorus monosulfide anion

ps-

233

PS⁺

phosphorus monosulfide cation

ps+

234

AsO

Arsenic monoxide

aso

235

SO^-

sulfur monoxide anion

so-

236

S₂^-

sulfur diatomic anion

s2-

237

S₂⁺

sulfur diatomic cation

s2+

238

SeO^-

selenium monoxide anion

seo-

239

SeO⁺

selenium monoxide cation

seo+

240

SeS

Selenium monosulfide

ses

241

SeS^-

selenium monosulfide anion

ses-

242

SeS⁺

selenium monosulfide cation

ses+

243

TeO

Tellurium monoxide

teo

244

Se₂^-

selenium diatomic anion

se2-

245

Se₂⁺

selenium diatomic cation

se2+

246

Te₂

Tellurium diatomic

te2

247

NaOH

sodium hydroxide

naoh

248

KOH

Potassium hydroxide

koh

249

MgOH

magnesium hydroxide

mgoh

250

CaOH

Calcium monohydroxide

caoh

251

HCS

Thioformyl radical

hcs

252

HCS^-

Thioformyl anion

hcs-

253

HCS⁺

Thioformyl cation

hcs+

254

HNO^-

Nitrosyl hydride anion

hno-

255

HNS

Sulfur imide

hns

256

HNS^-

Sulfur imide anion

hns-

257

HO₂^-

Hydroperoxy anion

ho2-

258

CH₃O

Methoxy radical

ch3o

259

CH₃S

thiomethoxy

ch3s

260

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

261

CH₃OH

Methyl alcohol

ch3oh

262

CH₃SeH

Methane selenol

ch3seh

263

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

264

H₂ONH₃

Water Ammonia Dimer

h2onh3

265

LiCl^-

lithium chloride anion

licl-

266

LiCl⁺

lithium chloride cation

licl+

267

NaF^-

sodium fluoride anion

naf-

268

Potassium Fluoride

269

NaCl^-

sodium chloride anion

nacl-

270

NaCl⁺

sodium chloride cation

nacl+

271

KCl

Potassium Chloride

kcl

272

CuF

Copper monofluoride

cuf

273

LiBr^-

lithium bromide anion

libr-

274

LiBr⁺

lithium bromide cation

libr+

275

CuCl

Copper monochloride

cucl

276

NaBr

Sodium Bromide

nabr

277

NaBr^-

sodium bromide anion

nabr-

278

NaBr⁺

sodium bromide cation

nabr+

279

KBr

Potassium Bromide

kbr

280

LiI

Lithium Iodide

lii

281

NaI

Sodium Iodide

nai

282

Potassium Iodide

283

LiF^-

lithium fluoride anion

lif-

284

BeF

Beryllium monofluoride

bef

285

BeF⁺

Beryllium monofluoride cation

bef+

286

BeCl

beryllium monochloride

becl

287

MgF

Magnesium monofluoride

mgf

288

MgF^-

magnesium fluoride anion

mgf-

289

CaF

Calcium monofluoride

caf

290

MgCl

magnesium monochloride

mgcl

291

MgCl^-

magnesium monochloride anion

mgcl-

292

MgCl⁺

magnesium monochloride cation

mgcl+

293

CaCl

calcium monochloride

cacl

294

ZnF^-

Zinc monofluoride anion

znf-

295

ZnF⁺

Zinc monofluoride cation

znf+

296

ZnCl

Zinc monochloride

zncl

297

BeCl^-

beryllium monochloride anion

becl-

298

BeCl⁺

beryllium monochloride cation

becl+

299

BF^-

Boron monofluoride anion

bf-

300

BF⁺

Boron monofluoride cation

bf+

301

AlF^-

Aluminum monofluoride anion

alf-

302

AlF⁺

Aluminum monofluoride cation

alf+

303

BCl

boron monochloride

bcl

304

BCl^-

boron monochloride anion

bcl-

305

BCl⁺

boron monochloride cation

bcl+

306

AlCl^-

aluminum monochloride anion

alcl-

307

AlCl⁺

aluminum monochloride cation

alcl+

308

AlI

Aluminum monoiodide

ali

309

CF^-

carbon monofluoride anion

cf-

310

CF⁺

carbon monofluoride cation

cf+

311

CCl

carbon monochloride

ccl

312

CCl^-

carbon monochloride anion

ccl-

313

CCl⁺

carbon monochloride cation

ccl+

314

SiCl^-

silicon monochloride anion

sicl-

315

SiCl⁺

silicon monochloride cation

sicl+

316

nitrogen fluoride

317

NF^-

nitrogen monofluorine anion

nf-

318

NF⁺

nitrogen monofluoirde cation

nf+

319

NCl^-

nitrogen monochloride anion

ncl-

320

NCl⁺

nitrogen monochloride cation

ncl+

321

phosphorus monofluoride

322

PF^-

phosphorus monofluoride anion

pf-

323

PF⁺

phosphorus monofluoride cation

pf+

324

PCl

phosphorus chloride

pcl

325

PCl^-

phosphorus monochloride anion

pcl-

326

PCl⁺

phosphorus monochloride cation

pcl+

327

SbF

Antimony monofluoride

sbf

328

SbCl

Antimony monochloride

sbcl

329

FO^-

flourine oxide anion

fo-

330

FO⁺

fluorine monoxide cation

fo+

331

ClO^-

chlorine monoxide anion

clo-

332

SF^-

sulfur monofluoride anion

sf-

333

SCl^-

sulfur monochloride anion

scl-

334

Iodine monoxide

335

ClF^-

clorine monofluoride anion

clf-

336

BrF^-

bromine fluoride anion

brf-

337

BrF⁺

bromine fluoride cation

brf+

338

BrCl^-

bromine chloride anion

brcl-

339

BrCl⁺

bromine chloride cation

brcl+

340

Iodine monofluoride

341

ICl

Iodine monochloride

icl

342

IBr

Iodine monobromide

ibr

343

I₂

Iodine diatomic

344

I₂⁺

Iodine diatomic cation

i2+

345

CHBr

bromomethylene

chbr

346

DOCl

Hypochlorous acid-d

docl

347

HOI

Hypoiodous acid

hoi

348

FHF

Hydrogen difluoride

fhf

349

FHF^-

Hydrogen difluoride anion

fhf-

350

NH₂F

monofluoroamine

nh2f

351

H₂F₂

Hydrogen fluoride dimer

h2f2

352

CH₃Cl⁺

Methyl chloride cation

ch3cl+

353

CH₃I

methyl iodide

ch3i

354

SiH₃I

Silyl Iodide

sih3i

355

Ne₂

Neon diatomic

ne2

356

C₃⁺

carbon trimer cation

c3+

357

C₃H₃

Propargyl radical

propargyl

358

C₃H₃^-

Propargyl anion

c3h3-

359

C₃H₃⁺

cyclopropenyl cation

cpr+

360

C₃H₃⁺

Propargyl cation

c3h3+

361

C₃H₅⁺

Allyl cation

allyl+

362

Zn(CH₃)₂

dimethyl zinc

dmz

363

C₃H₇⁺

cyclopropane, protonated

c3h7+

364

SiH₂(CH₃)₂

dimethylsilane

dms

365

KCN

Potassium cyanide

kcn

366

CuCN

Copper cyanide

cucn

367

N₃^-

azide anion

n3-

368

HCNN

diazomethyl radical

hcnn

369

CH₂N₂

diazirine

ch2n2

370

CH₂NN

diazomethane

ch2nn

371

CH₃CN⁺

Acetonitrile cation

ch3cn+

372

CH₃NC

methyl isocyanide

ch3nc

373

NHCHNH₂

aminomethanimine

cn2h4

374

C₂H₅N

Aziridine

c2h5n

375

CH₂CHNH₂

aminoethene

376

CH₂NCH₃

N-methylmethanimine

nmm

377

CH₃CHNH

ethanimine

378

NH₂BHNH₂

diaminoborane

nh2bhnh2

379

CH₃NHCH₃

Dimethylamine

ch3nhch3

380

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

381

Li₂O⁺

dilithium oxide cation

li2o+

382

CNO^-

fulminate

cno-

383

NCO^-

cyanate

nco-

384

SCN

thiocyanato radical

scn

385

SCN^-

thiocyanide anion

scn-

386

BO₂

Boron dioxide

bo2

387

BO₂^-

Boron dioxide anion

bo2-

388

BO₂⁺

Boron dioxide cation

bo2+

389

N₂O⁺

Nitrous oxide cation

n2o+

390

CO₂^-

Carbon dioxide anion

co2-

391

OCS⁺

Carbonyl sulfide cation

cos+

392

SiO₂

silicon dioxide

sio2

393

CS₂⁺

Carbon disulfide cation

cs2+

394

SCTe

Carbon sulfide Telluride

scte

395

NO₂^-

Nitrogen dioxide anion

no2-

396

PO₂

Phosphorus dioxide

po2

397

PO₂^-

Phosphorus dioxide anion

po2-

398

PO₂⁺

Phosphorus dioxide cation

po2+

399

O₃^-

Ozone anion

o3-

400

O₃⁺

Ozone cation

o3+

401

SO₂^-

Sulfur dioxide anion

so2-

402

SO₂⁺

Sulfur dioxide cation

so2+

403

S₃^-

Sulfur trimer anion

s3-

404

TeO₂

Tellurium Dioxide

teo2

405

CS₂H⁺

Carbon disulfide, protonated

cs2h+

406

HNCO

Isocyanic acid

hnco

407

HOCN

cyanic acid

hocn

408

HCO₂^-

formate anion

hco2-

409

HNNO

nitrosoazane

hnno

410

HOCO⁺

Hydrocarboxyl cation

hoco+

411

HNO₂

Nitrous acid

hno2

412

HNO₂⁺

nitrous acid cation

hno2+

413

CH₂CO⁺

Ketene cation

ch2co+

414

HCCOH

ethynol

hccoh

415

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

416

CH₂O₂

Dioxirane

diox

417

CH₂CHO

Vinyloxy radical

ch2cho

418

CH₃CO

Acetyl radical

ch3co

419

CH₃CO^-

Acetyl anion

ch3co-

420

CH₃CO⁺

acetyl cation

ch3co+

421

CH₂OOH

CH2OOH radical

ch2ooh

422

CH₃OO

methylperoxy radical

ch3oo

423

CH₃OO^-

methylperoxy anion

ch3oo-

424

CH₃OO⁺

methylperoxy cation

ch3oo+

425

CH₂CHOH

ethenol

ch2choh

426

CH₂CHSH

Ethenethiol

ch2chsh

427

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

428

CH₃OOH

Methyl peroxide

ch3ooh

429

H₂OH₂CO

water formaldehyde dimer

h2oh2co

430

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

431

CH₃CH₂O

Ethoxy radical

ethoxy

432

CH₃OCH₂

methoxymethyl radical

ch3och2

433

CH₃CH₂OH

Ethanol

etoh

434

CH₃OCH₃

Dimethyl ether

meome

435

CH₃OHH₂O

methanol water dimer

ch3ohh2o

436

H₂OCH₃OH

water methanol dimer

h2och3oh

437

ZnF₂

Zinc difluoride

znf2

438

FCN

Cyanogen fluoride

fcn

439

ClCN

chlorocyanogen

clcn

440

ICN

Cyanogen iodide

icn

441

MgCl₂

Magnesium dichloride

mgcl2

442

ZnCl₂

Zinc dichloride

zncl2

443

CaF₂

Calcium difluoride

caf2

444

BrNO

Nitrosyl bromide

brno

445

INO

Nitrosyl iodide

ino

446

CF₂^-

Difluoromethylene anion

cf2-

447

CF₂⁺

Difluoromethylene cation

cf2+

448

CCl₂

dichloromethylene

ccl2

449

CCl₂^-

dichloromethylene anion

ccl2-

450

CCl₂⁺

dichloromethylene cation

ccl2+

451

SiCl₂

Dichlorosilylene

sicl2

452

FOO

Dioxygen monofluoride radical

foo

453

ClOO

chloroperoxy radical

cloo

454

ClOO⁺

chloroperoxy cation

cloo+

455

OClO⁺

Chlorine dioxide cation

oclo+

456

ClS₂

Sulfur chloride

cls2

457

NF₂

Difluoroamino radical

nf2

458

NF₂⁺

Difluoroamino cation

nf2+

459

F₂O

Difluorine monoxide

f2o

460

SF₂⁺

sulfur difluoride cation

sf2+

461

Cl₂O

Dichlorine monoxide

cl2o

462

BrOCl

Bromine hypochlorite

brocl

463

BrOBr

Bromine oxide

brobr

464

I₃^-

triiodide

i3-

465

HCCF⁺

fluoroacetylene cation

hccf+

466

HFCO

formyl fluoride

hfco

467

COHCl

Formyl chloride

cohcl

468

COHBr

Formyl bromide

cohbr

469

BHF₂

Difluoroborane

bhf2

470

BHCl₂

Borane, dichloro-

bhcl2

471

HOClO

Chlorous acid

hoclo

472

CH₂FCl

fluorochloromethane

ch2fcl

473

CH₂FI

fluoroiodomethane

ch2fi

474

CH₂ClI

chloroiodomethane

ch2cli

475

CH₂BrI

bromoiodomethane

ch2bri

476

CH₂I₂

Diiodomethane

ch2i2

477

CH₂CHF⁺

fluoroethene cation

ch2chf+

478

C₂H₃Cl

Ethene, chloro-

ch2chcl

479

C₂H₃Br

vinyl bromide

c2h3br

480

C₂H₃I

Vinyl iodide

c2h3i

481

CH₃OCl

methyl hypochlorite

ch3ocl

482

C₂H₅F

fluoroethane

c2h5f

483

CH₃CH₂Cl

Ethyl chloride

c2h5cl

484

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

485

C₂H₅I

Ethyl iodide

c2h5i

486

XeF₂

Xenon difluoride

xef2

487

C₄⁺

Carbon tetramer cation

c4+

488

C₂H₃CCH

1-Buten-3-yne

c2h3cch

489

H₂CCCCH₂

Butatriene

h2cccch2

490

C₄H₆

Cyclobutene

c822355

491

C₄H₆

Methylenecyclopropane

c6142730

492

CH₂CCHCH₃

1,2-Butadiene

butad12

493

CH₂CHCHCH₂

1,3-Butadiene

c106990

494

CH₃CCCH₃

2-Butyne

c503173

495

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

496

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

497

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

498

B(CH₃)₃

trimethylborane

bme3

499

Al(CH₃)₃

trimethyl aluminum

tma

500

C(CH₃)₃

Tert-butyl radical

tbutyl

501

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

502

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

503

CH₃CH(CH₃)CH₃

Isobutane

isobutane

504

SiH(CH₃)₃

trimethylsilane

trimsi

505

C₂N₂⁺

Cyanogen cation

c2n2+

506

P₄

Phosphorus tetramer

507

HCCCN

Cyanoacetylene

hcccn

508

C₃H₃N

acrylonitrile

ch2chcn

509

CH₅N₃

Guanidine

guanidine

510

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

511

CH₆N₃⁺

guanidinium

ch6n3+

512

C₃H₇N

Cyclopropylamine

cpram

513

C₃H₇N

Azetidine

azet

514

C₂H₈N₂

Ethylenediamine

ethdiam

515

CH₃NHNHCH₃

dimethyl hydrazine

dmh

516

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

517

N(CH₃)₃

Trimethylamine

trimeam

518

As(CH₃)₃

trimethyl arsine

tmas

519

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

520

Li₂O₂

dilithium dioxide

li2o2

521

K₂O₂

dipotassium dioxide

k2o2

522

B₂O₂

Diboron dioxide

b2o2

523

CO₃^--

carbonate

co3--

524

NO₃

Nitrogen trioxide

no3

525

SO₃^-

Sulfur trioxide anion

so3-

526

SO₃⁺

Sulfur trioxide cation

so3+

527

TeO₃

Tellurium trioxide

teo3

528

HCO₃^-

bicarbonate anion

hco3-

529

HNO₃

Nitric acid

hno3

530

HSO₃

Hydroxysulfonyl radical

hso3

531

C₂H₂CO

cyclopropenone

c2h2co

532

HCCCHO

2-propynal

hcccho

533

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

534

H₂CO₃

Carbonic acid

h2co3

535

H₂CS₃

thiocarbonic acid

h2cs3

536

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

537

C₂H₃NO

Nitrosoethylene

c2h3no

538

CH₃COO^-

acetate anion

ch3coo-

539

CH₃ONO

Methyl nitrite

ch3ono

540

H₃BO₃

Boric acid

h3bo3

541

H₃CO₃⁺

carbonic acid, protonated

h3co3+

542

C₃H₄O

2-Propyn-1-ol

c107197

543

C₃H₄O

allenol

c9000071

544

C₃H₄O

Cyclopropanone

cpone

545

C₃H₄O

Methylketene

c6004440

546

NH₂CONH₂⁺

Urea cation

urea+

547

NH₂CSNH₂

Thiourea

thiourea

548

C₂H₄O₂

1,3-dioxetane

c2h4o2

549

CH₃COOH

Acetic acid

ch3cooh

550

CH₃OCHO

methyl formate

ch3ocho

551

CHOCH₂OH

hydroxy acetaldehyde

haa

552

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

553

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

554

HCOOHH₂O

Formic acid water dimer

hcoohh2o

555

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

556

CH₃CONH₂

Acetamide

acetamide

557

C₂H₅OO

ethylperoxy radical

c2h5oo

558

C₃H₆O

Propylene oxide

prox

559

CH₃COCH₃

Acetone

acetone

560

C₃H₆S

Thietane

thietane

561

C₃H₆S

Thiirane, methyl-

methiirane

562

C₂H₆O₂

1,2-Ethanediol

ethdiol

563

CH₃OOCH₃

dimethylperoxide

dmp

564

CH₃SOCH₃

Dimethyl sulfoxide

dmso

565

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

566

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

567

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

568

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

569

C₃H₇SH

1-Propanethiol

prsh

570

CH₃CHSHCH₃

2-Propanethiol

isoprsh

571

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

572

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

573

Na₂F₂

Sodium Fluoride Dimer

na2f2

574

Na₂Cl₂

Disodium dichloride

na2cl2

575

C₂F₂

difluoroacetylene

c2f2

576

C₂Cl₂

dichloroacetylene

c2cl2

577

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

578

ClNO₂

Nitryl chloride

clno2

579

BrONO

Bromine nitrite

brono

580

N₂F₂

(Z)-Difluorodiazene

n2f2_z

581

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

582

COFCl

Carbonic chloride fluoride

cofcl

583

CCl₂O

Phosgene

cl2co

584

COBr₂

Carbonic dibromide

cobr2

585

BF₃^-

Borane, trifluoro- anion

bf3-

586

AlF₂Cl

Aluminum chloride difluoride

alclf2

587

AlFCl₂

Aluminum dichloride fluoride

alcl2f

588

AlCl₃

Aluminum trichloride

alcl3

589

AlBr₃

Aluminum Bromide

albr3

590

ClO₃

Chlorine trioxide

clo3

591

ClO₃^-

chlorate anion

clo3-

592

BrO₃^-

Bromate anion

bro3-

593

CF₃

Trifluoromethyl radical

cf3

594

CCl₃

Trichloromethyl radical

ccl3

595

CCl₃^-

Trichloromethyl anion

ccl3-

596

CCl₃⁺

Trichloromethyl cation

ccl3+

597

SiCl₃

trichlorosilyl radical

sicl3

598

SiCl₃⁺

trichlorosilyl cation

sicl3+

599

FOOF

Perfluoroperoxide

foof

600

FSSF

Difluorodisulfane

fssf

601

SOCl₂

thionyl chloride

socl2

602

SeOCl₂

selenium oxychloride

seocl2

603

NF₃^-

Nitrogen trifluoride anion

nf3-

604

NF₃⁺

Nitrogen trifluoride cation

nf3+

605

PF₃

Phosphorus trifluoride

pf3

606

AsF₃

Arsenic trifluoride

asf3

607

PCl₃

Phosphorus trichloride

pcl3

608

SbF₃

Antimony Trifluoride

sbf3

609

SbCl₃

Antimony Trichloride

sbcl3

610

AsBr₃

Arsenic tribromide

asbr3

611

NI₃

Nitrogen triiodide

ni3

612

PI₃

Phosphorus triiodide

pi3

613

ClSSCl

Disulfur dichloride

s2cl2

614

BrF₃

Bromine trifluoride

brf3

615

IF₃

iodone trifluoride

if3

616

CHF₂Cl

difluorochloromethane

chf2cl

617

CHFCl₂

fluorodichloromethane

chfcl2

618

CHCl₃

Chloroform

chcl3

619

SiHCl₃

Trichlorosilane

sihcl3

620

CHF₂I

difluoroiodomethane

chf2i

621

CHFClI

fluorochloroiodomethane

chfcli

622

CHCl₂I

dichloroiodomethane

chcl2i

623

CHClBr₂

Methane, dibromochloro-

chclbr2

624

CHBr₃

bromoform

chbr3

625

CHI₃

Iodoform

chi3

626

C₂H₂F₂

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

c2h2f2e

627

C₂H₂F₂

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

c2h2f2z

628

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

629

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

630

CHClCHCl

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

chclchcle

631

CHClCHCl

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

chclchclz

632

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

633

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

634

CH₃COF

Acetyl fluoride

ch3cof

635

CH₂ClCHO

chloroacetaldehyde

ch2clcho

636

CH₃COCl

Acetyl Chloride

ch3cocl

637

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

638

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

639

CH₂CFCH₃

2-fluoropropene

2fpro

640

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

641

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

642

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

643

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

644

CH₃CH₂CH₂Br

n-propyl bromide

prbr

645

CH₃CHBrCH₃

i-propyl bromide

iprbr

646

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

647

C₅H₅^-

cylopentadienyl anion

c5h5-

648

C₅H₆

1,3-Cyclopentadiene

c542927

649

C₅H₆

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

c78808

650

C₅H₆

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

c2004695

651

C₅H₆

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

c1574409

652

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

653

C₅H₆

Cyclopropylacetylene

c6746947

654

C₅H₇

1,3-pentadienyl radical

pdyl

655

C₅H₇

cyclopentenyl radical

cpyl

656

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

657

C₅H₈

1,2-Pentadiene

c591957

658

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

659

C₅H₈

1,3-Pentadiene, (E)-

c2004708

660

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

661

C₅H₈

1,4-Pentadiene

c591935

662

C₅H₈

1-pentyne

a1pentyne

663

C₅H₈

2,3-Pentadiene

c591968

664

C₅H₈

Cyclobutane, methylene-

c1120565

665

C₅H₈

Cyclopentene

c142290

666

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

667

C₅H₁₀

1-Butene, 2-methyl-

c563462

668

C₅H₁₀

2-Butene, 2-methyl-

c513359

669

C₅H₁₀

2-Pentene, (E)-

c646048

670

C₅H₁₀

2-Pentene, (Z)-

c627203

671

C₅H₁₀

Cyclopentane

c287923

672

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

673

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

674

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

675

C₅H₁₂

Butane, 2-methyl-

buta2

676

C₅H₁₂

Pentane

pentane

677

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

678

Si(CH₃)₄

tetramethylsilane

tms

679

N₂O₃

Dinitrogen trioxide

n2o3

680

C₃H₂N₂

Malononitrile

c3h2n2

681

C₂H₃N₃

1H-1,2,4-Triazole

c288880

682

C₃H₄N₂

1H-Pyrazole

1hpyraz

683

C₄H₅N

(E)-2-Butenenitrile

c627269

684

C₄H₅N

(Z)-2-Butenenitrile

c1190767

685

C₄H₅N

2H-pyrrole

pyrrole2

686

C₄H₅N

3H-pyrrole

pyrrole3

687

C₄H₅N

Cyclopropanecarbonitrile

c5500210

688

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

689

C₃H₆N₂

3-Aminopropionitrile

c151188

690

C₅H₈

Bicyclo[2.1.0]pentane

c185944

691

C₅H₈

Spiropentane

c157404

692

C₄H₉N

Cyclobutylamine

cbam

693

C₄H₉N

Pyrrolidine

pyrrolidine

694

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

695

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

696

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

697

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

698

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

699

C₃O₂⁺

Carbon suboxide cation

c3o2+

700

CaCO₃

Calcium Carbonate

caco3

701

PO₄^---

phosphate

po4---

702

SO₄^--

sulfate

so4--

703

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

704

CHOCOOH

oxo acetic acid

oaa

705

H₂SO₄

Sulfuric acid

h2so4

706

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

707

CH₃NO₃

Methyl nitrate

ch3no3

708

H₃PO₄

Phosphoric Acid

h3po4

709

C₄H₄O

Furan

furan

710

C₄H₄O⁺

Furan cation

furan+

711

C₄H₄S

Thiophene

furans

712

C₃H₄O₂

β–Propiolactone

beta

713

C₃H₄O₂

2-Propenoic acid

propenoic2

714

C₃H₄O₂

propanedial

715

C₃H₄O₂

propenalol

716

C₂H₄O₃

trioxolane124

triox

717

HOCH₂COOH

Hydroxyacetic acid

hac

718

CH₂CHCONH₂

Acrylamide

c79061

719

CH₅N₃S

Hydrazinecarbothioamide

c79196

720

H₂NCH₂COOH

Glycine

glycine

721

C₄H₆O

cis-2-butenal

butenal2c

722

C₄H₆O

Cyclobutanone

cbutone

723

C₄H₆O

Furan, 2,3-dihydro-

furan23h

724

C₄H₆O

Furan, 2,5-dihydro-

furan25h

725

CHOCHCHCH₃

2-Butenal

butenal2

726

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

727

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

728

C₂H₆N₂O

Urea, methyl-

c598505

729

C₃H₆O₂

1,3-Dioxolane

dioxolane

730

CH₃CH₂COOH

Propanoic Acid

propanoic

731

CH₃COOCH₃

methyl acetate

aame

732

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

733

C₃H₇NO

dimethylformamide

dmf

734

C₃H₇NO

Propanamide

propanam

735

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

736

C₄H₈O

Cyclobutanol

c2919235

737

C₄H₈O

Furan, tetrahydro-

thf

738

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

739

CH₃COCH₂CH₃

2-Butanone

buta2one

740

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

741

CHOCH₂CH₂CH₃

Butanal

butanal

742

C₃H₈O₂

1,3-Propanediol

c504632

743

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

744

C₃H₈O₂

Methane, dimethoxy-

c109875

745

C₃H₈O₂

Propylene glycol

c57556

746

C₃H₈S₂

1,3-Propanedithiol

c109808

747

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

748

C₄H₁₀O

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

butanol2

749

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

750

C₄H₁₀O

Ethoxy ethane

etoet

751

C₄H₁₀O

Propane, 2-methoxy-

c598538

752

C₄H₁₀O⁺

1-Butanol cation

butanol1+

753

C₂H₅SC₂H₅

Diethyl sulfide

etset

754

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

755

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

756

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

757

FNO₃

Fluorine nitrate

fno3

758

ClONO₂

Chlorine nitrate

clono2

759

TiCl₄

Titanium tetrachloride

ticl4

760

ClO₄^-

perchlorate anion

clo4-

761

BF₄^-

tetrafluoroboron anion

bf4-

762

ClFO₃

Perchloryl fluoride

clfo3

763

SO₂F₂

Sulfuryl fluoride

so2f2

764

SO₂Cl₂

Sulfuryl chloride

so2cl2

765

F₃NO

Nitrogen trifluoride oxide

f3no

766

F₃PO

Phosphoryl fluoride

pf3o

767

Cl₃PO

Phosphoryl chloride

pcl3o

768

CF₄

Carbon tetrafluoride

cf4

769

SiF₄

Silicon tetrafluoride

sif4

770

CFCl₃

Trichloromonofluoromethane

cfcl3

771

CCl₄

Carbon tetrachloride

ccl4

772

CCl₄⁺

Carbon tetrachloride cation

ccl4+

773

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

774

SiCl₄

Silane, tetrachloro-

sicl4

775

CF₃I

trifluoroiodomethane

cf3i

776

CBrCl₃

Methane, bromotrichloro-

cbrcl3

777

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

778

GeCl₄

Germanium Tetrachloride

gecl4

779

CCl₃I

trichloroiodomethane

ccl3i

780

CFClBrI

fluorochlorobromoiodomethane

cfclbri

781

CF₂I₂

difluorodiiodomethane

cf2i2

782

CCl₂I₂

dichlorodiiodomethane

ccl2i2

783

CBr₃I

tribromoiododmethane

cbr3i

784

GeBr₄

Germanium tetrabromide

gebr4

785

CI₄

tetraiodomethane

ci4

786

SiI₄

silicon tetraiodide

sii4

787

C₂HF₃

Trifluoroethylene

c2hf3

788

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

789

CHClCCl₂

Trichloroethylene

chclccl2

790

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

791

HClO₄

perchloric acid

hclo4

792

HSO₃F

Fluorosulfonic acid

hso3f

793

CHClCCHCl

1,3-dichloroallene

chclcchcl

794

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

795

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

796

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

797

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

798

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

799

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

800

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

801

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

802

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

803

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

804

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

805

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

806

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

807

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

808

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

809

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

810

CH₃CClCHCH₃

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

bute2cl2e

811

CH₃CClCHCH₃

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

bute2cl2z

812

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

813

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

814

C₄H₉F

1-fluorobutane

butaf1

815

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

816

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

817

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

818

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

819

XeF₄

Xenon tetrafluoride

xef4

820

C₆H₄

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

c6h4e

821

C₆H₄

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

c6h4z

822

C₆H₄

Benzyne

benzyne

823

C₆H₅

phenyl

824

C₆H₆

2,4-Hexadiyne

hexadiyne

825

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

826

C₆H₆

Benzene

benzene

827

C₆H₆⁺

Benzene cation

c6h6+

828

C₆H₈

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

c821078

829

C₆H₈

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

hexatri135

830

C₆H₈

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

hetr234c

831

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

832

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

833

C₆H₈

3-Methylenecyclopentene

c930267

834

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

835

C₆H₈

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

c30830207

836

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

837

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

838

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

839

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

840

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

841

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

842

C₆H₁₀

1-Hexyne

hexyne1

843

C₆H₁₀

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

hexdi24ee

844

C₆H₁₀

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

hexdi24ez

845

C₆H₁₀

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

hexdi24zz

846

C₆H₁₀

2-Hexyne

c764352

847

C₆H₁₀

cyclohexene

848

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

849

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

850

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

851

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

852

C₆H₁₂

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

dmcb12t

853

C₆H₁₂

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

dmcb13t

854

C₆H₁₂

(E)-2-Hexene

e2hexene

855

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

856

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

857

C₆H₁₂

(Z)-hex-2-ene

z2hexene

858

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

859

C₆H₁₂

3-methylenepentane

c760214

860

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

861

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

862

C₆H₁₂

Cyclohexane

cyclohexane

863

C₆H₁₂

Cyclopentane, methyl-

c96377

864

C₆H₁₂

Ethylcyclobutane

c4806615

865

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

866

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

867

C₆H₁₄

Hexane

hexane

868

C₆H₁₄

Pentane, 2-methyl-

penta2

869

C₆H₁₄

Pentane, 3-methyl-

penta3

870

C₄N₂

2-Butynedinitrile

c4n2

871

C₂H₂N₄

sym-tetrazine

ttz

872

C₃H₃N₃

1,3,5-Triazine

triazine135

873

CH₃N₅

5-Aminotetrazole

c4418615

874

C₄H₄N₂

1,3-Diazine

diazine13

875

C₄H₄N₂

Pyrazine

pyrazine

876

C₄H₄N₂

Pyridazine

pyridazine

877

C₄H₄N₂

Succinonitrile

c110612

878

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

879

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

880

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

881

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

882

C₅H₅N

E-2,4-pentadienenitrile

bdcn

883

C₅H₅N

Pyridine

pyridine

884

B₃N₃H₆

borazine

885

C₆H₆

Fulvene

fulvene

886

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

887

C₅H₇N

(E)-2-Pentenenitrile

c26294984

888

C₅H₇N

(E)-3-Pentenenitrile

c16529661

889

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

890

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

891

C₅H₇N

Cyclobutanecarbonitrile

c4426113

892

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

893

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

894

C₅H₉N

Pentanenitrile

c110598

895

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

896

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

897

C₅H₁₁N

Cyclopentanamine

cypentam

898

C₅H₁₁N

Piperidine

piper

899

C₄H₁₂N₂

1,2-Butanediamine

c4426486

900

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

901

Li₂CO₃

Lithium Carbonate

li2co3

902

C₂O₄^--

oxalate anion

c2o4

903

N₂O₄

Dinitrogen tetroxide

n2o4

904

C₂H₃NO₃

Oxamic acid

oxamic

905

C₄H₄O₂

2(5H)-Furanone

furanone

906

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

907

C₂H₄N₂O₂

Oxalamide

oxalamide

908

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

909

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

910

C₂H₄O₄

Formic acid dimer

fadimer

911

C₄H₅NO

3-Methylisoxazole

isox3m

912

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

913

C₄H₅NS

4-Methylthiazole

c693958

914

C₅H₆O

2-methylfuran

furan2m

915

C₅H₆O

3-Methylfuran

furan3m

916

C₅H₆S

Thiophene, 2-methyl-

c554143

917

C₅H₆S

Thiophene, 3-methyl-

c616444

918

C₄H₆O₂

2,3-Butanedione

c431038

919

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

920

C₄H₆O₂

Crotonic Acid

crot

921

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

922

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

923

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

924

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

925

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

926

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

927

C₄H₆OS

Vinyl sulfoxide

c1115157

928

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

929

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

930

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

931

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

932

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

933

C₄H₇NO

2-Pyrrolidinone

c616455

934

C₄H₇NO

Methacrylamide

c79390

935

C₄H₇NO

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

c1120645

936

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

937

C₃H₇ONO

Propyl nitrite

prono

938

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

939

CH₃CH(NH₂)COOH

Alanine

alanine

940

CH₃NHCH₂COOH

Sarcosine

sarcosine

941

NH₂CH₂CH₂COOH

β–alanine

betaalanine

942

NH₂COOC₂H₅

Urethane

urethane

943

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

944

C₅H₈O

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

c1487156

945

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

946

NH₂CONHC₂H₅

Urea, ethyl-

c625525

947

C₄H₈O₂

1,3-Dioxane

dioxan13

948

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

949

C₄H₈O₂

1,4-Dioxane

dioxan14

950

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

951

C₄H₈OS

s-Ethyl thioacetate

c625605

952

C₃H₈O₃

1,2,3-Propanetriol

glycerin

953

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

954

C₄H₉NO

Butanamide

c541355

955

C₄H₉NO

Propanamide, 2-methyl-

c563837

956

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

957

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

958

C₅H₁₀O

2-Pentanone

mpk

959

C₅H₁₀O

Cyclopentanol

c96413

960

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

961

C₅H₁₀O

Pentanal

pal

962

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

963

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

964

C₅H₁₀S

Cyclopentanethiol

c1679078

965

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

966

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

967

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

968

C₄H₁₀O₂

1,3-Butanediol

budiol13

969

C₄H₁₀O₂

1,4-Butanediol

budiol14

970

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

971

C₄H₁₀OS

Diethyl sulfoxide

c70291

972

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

973

C₄H₁₁NO

Diethylhydroxylamine

c3710847

974

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

975

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

976

C₅H₁₂O

1-Pentanol

pentanol1

977

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

978

C₅H₁₂O

2-Pentanol

peol2

979

C₅H₁₂O

3-Pentanol

pentan3ol

980

C₅H₁₂O

Butane, 1-methoxy-

meobu

981

C₅H₁₂O

Propane, 1-ethoxy-

proet

982

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

983

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

984

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

985

C₅H₁₂S

1-Pentanethiol

c110667

986

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

987

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

988

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

989

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

990

C₅H₁₂S

Ethyl propyl sulfide

c4110503

991

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

992

C₅H₁₂S

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

c6163640

993

CF₃CN

Acetonitrile, trifluoro-

cf3cn

994

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

995

B₂F₄

Diboron tetrafluoride

b2f4

996

C₂F₄

Tetrafluoroethylene

c2f4

997

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

998

C₂FCl₃

fluorotrichloroethene

c2fcl3

999

C₂Cl₄

Tetrachloroethylene

c2cl4

1000

AsF₅

Arsenic pentafluoride

asf5

1001

PCl₅

Phosphorus pentachloride

pcl5

1002

SbCl₅

Antimony pentachloride

sbcl5

1003

BrF₅

bromine pentafluoride

brf5

1004

ClF₅

chlorinepentafluoride

clf5

1005

IF₅

pentafluoroiodine

if5

1006

CF₃CHO

trifluoroacetaldehyde

cf3cho

1007

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1008

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1009

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1010

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1011

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1012

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1013

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1014

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1015

C₄H₈Cl₂

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

c2211678

1016

C₄H₈Cl₂

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

c4028562

1017

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1018

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1019

C₆H₅CH₂

benzyl radical

benzyl

1020

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1021

C₆H₅CH₃

toluene

1022

C₇H₈

cycloheptatriene

cht

1023

C₇H₈

Norbornadiene

norbor

1024

C₇H₈

Quadricyclane

qucy

1025

C₇H₁₂

Norbornane

nor

1026

C₇H₁₆

2-methylhexane

2mhex

1027

C₇H₁₆

3-methylhexane

hex3m

1028

C₇H₁₆

heptane

1029

C₆H₇N

2-Methylpyridine

1030

C₆H₅NH₂

aniline

1031

C₆H₁₃N

2-Methylpiperidine

pip2m

1032

C₆H₁₃N

cyclohexanamine

cham

1033

C₆H₁₅N

triethylamine

tea

1034

N₂O₅

Dinitrogen pentoxide

n2o5

1035

C₄H₂O₃

Maleic Anhydride

malan

1036

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1037

C₅H₄O₂

furfural

1038

C₆H₅O

phenoxy radical

phenoxy

1039

C₅H₅NO

2(1H)-Pyridinone

c72762006

1040

C₅H₅NO

2(3H)-Pyridinone

c9000048

1041

C₅H₅NO

2(5H)-Pyridinone

c9000037

1042

C₅H₅NO

2-Pyridinol

c109104

1043

C₅H₅NO

3(2H)-Pyridinone

c9000004

1044

C₅H₅NO

3(4H)-Pyridinone

c9000026

1045

C₅H₅NO

3(6H)-Pyridinone

c9000015

1046

C₅H₅NO

3-Pyridinol

c109002

1047

C₅H₅NO

4(1H)-Pryidinone

c9000060

1048

C₅H₅NO

4(3H)-Pryidinone

c9000059

1049

C₅H₅NO

4-Pyridinol

c626642

1050

C₆H₅OH

phenol

1051

C₆H₆O

2,4-Cyclohexadienone

c24599573

1052

C₆H₅SH

Benzenethiol

phsh

1053

C₄H₈O₂S

Sulfolane

sulfolane

1054

CH(C₂H₃)₃

trivinyl methane

tvm

1055

C₆H₁₀O

cyclohexanone

chexo

1056

C₆H₁₂O

hexanal

c6h12o

1057

C₃H₇OC₃H₇

di-n-propyl ether

propr

1058

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1059

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1060

CF₃CHCl₂

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

cf3chcl2

1061

CHCl₂CClF₂

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

chcl2cclf2

1062

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1063

C₆H₅F

Fluorobenzene

bzf

1064

C₆H₅Cl

chlorobenzene

bzcl

1065

C₆H₅Br

bromobenzene

bzbr

1066

C₆H₅CCH

phenylacetylene

phac

1067

C₆H₅CHCH₂

Styrene

styrene

1068

C₈H₈

cubane

1069

C₈H₈

cyclooctatetraene

cot

1070

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1071

CH₃C₆H₄CH₃

meta-xylene

mxylene

1072

CH₃C₆H₄CH₃

paraxylene

pxylene

1073

C₈H₁₆

cyclooctane

cyclooct

1074

C₈H₁₈

Octane

c8h18

1075

C₆H₅CN

phenyl cyanide

phcn

1076

C₄O₄^--

squarate dianion

c4o4--

1077

S₈

Octasulfur

1078

C₆H₄O₂

parabenzoquinone

pbq

1079

C₄H₄N₂O₂

Uracil

uracil

1080

C₆H₅OCH₃

Anisole

anisole

1081

C₆H₁₂O₂

Methyl pivalate

c598981

1082

C₆H₁₂O₂

Hexanoic acid

hexa

1083

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1084

CF₂ClCF₂Cl

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

cf2clcf2cl

1085

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1086

CF₂ClCFCl₂

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

cf2clcfcl2

1087

CF₃CCl₃

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

cf3ccl3

1088

C₂F₆

hexafluoroethane

c2f6

1089

IF₇

Iodine heptafluoride

if7

1090

C₆H₄F₂

metadifluorobenzene

mdfb

1091

C₆H₄F₂

orthodifluorobenzene

odfb

1092

C₆H₄F₂

1,4-difluorobenzene

pdfb

1093

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1094

C₉H₁₂

n-propyl benzene

prbz

1095

C₅H₄N₄

purine

1096

C₈H₇N

Indole

indole

1097

C₃H₃N₃O₃

cyanuric acid

cyanuric

1098

C₆H₅NO₂

Nitrobenzene

c6h5no2

1099

C₆H₅COOH

benzoic acid

benzo

1100

CH₃COC₆H₅

acetophenone

acph

1101

C₃Cl₃N₃

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

c3cl3n3

1102

C₁₀H₁₆

adamantane

1103

C₆N₄

Tetracyanoethylene

tcne

1104

C₁₀H₂₂

Decane

decane

1105

C₄F₆

perfluorobutadiene

c4f6

1106

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1107

C₃F₈

perfluoropropane

c3f8

1108

Fe(CO)₅

Iron pentacarbonyl

ipc

1109

Fe(C₅H₅)₂

ferrocene

fecp2

1110

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1111

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1112

C₁₂H₈

Acenaphthylene

acenaph

1113

C₁₂H₁₀

biphenyl

1114

C₆H₁₂O₆

Inositol

inositol

1115

C₆F₆

hexafluorobenzene

c6f6

1116

C₁₃H₁₀

Fluorene

fluorene

1117

C₁₄H₁₀

Anthracene

anth

1118

C₁₄H₁₀

Phenanthrene

phenanthrene

1119

C₁₄H₁₄

Bibenzyl

bibenzyl

1120

C₁₆H₁₀

Pyrene

pyrene

1121

C₁₈H₁₂

Tetracene

tetracene

1122

C₁₉H₁₆

Triphenylmethane

tpm

1123

C₂₄H₁₂

Coronene

coronene

1124

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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