CCCBDB List of Species with completed calculations

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List of which calculations are completed at HSEh1PBE /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 radical	²A₁	D_3h
94	CH₃^-	methyl anion	¹A₁	C_3v
95	CH₃⁺	methyl cation	¹A₁^'	D_3h
96	SiH₃	Silyl radical	²A₁	C_3v
97	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
98	GeH₃	Germyl radical	²A₁	C_3v
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CH₄^-	Methane anion	²A₁	C_3v
106	CHD₃	methane-d3	¹A₁	C_3v
107	SiH₂D₂	silane-d2
108	SiH₄	Silane	¹A₁	T_d
109	GeH₄	Germane	¹A₁	T_d
110	SiH₅⁺	Silane, protonated
111	N	Nitrogen atom	⁴S	K_h
112	N	Nitrogen atom	²D	K_h
113	N⁺	Nitrogen atom cation	³P	K_h
114	P	Phosphorus atom	⁴S	K_h
115	V	Vanadium atom	⁴F	K_h
116	V⁺	Vanadium atom cation	⁵D	K_h
117	As	Arsenic atomic	⁴S	K_h
118	As^-	Arsenic anion	³P	K_h
119	As⁺	Arsenic cation	³P	K_h
120	PH	phosphorus monohydride	³Σ^-	C_∞v
121	AsH	Arsenic monohydride	³Σ	C_∞v
122	AsH	Arsenic monohydride	¹Σ	C_∞v
123	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
124	NH₂	Amino radical	²B₁	C_2v
125	NH₂⁺	Amino cation	³B₁	C_2v
126	NH₂⁺	Amino cation	¹A₁	C_2v
127	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
128	NH₃	Ammonia	¹A₁	C_3v
129	NH₃^-	Ammonia anion	²A₁	C_3v
130	NH₃⁺	ammonia cation	²A₂^"	D_3h
131	PH₃	Phosphine	¹A₁	C_3v
132	PH₃⁺	Phosphine cation	²A₁	C_3v
133	AsH₃	Arsine	¹A₁	C_3v
134	AsH₃⁺	Arsine cation	²A₁	C_3v
135	AsH₄⁺	Arsonium
136	NH₄	Ammonium radical
137	NH₄⁺	ammonium cation	¹A₁	T_d
138	PH₄	Phosphoranyl radical
139	PH₄⁺	phosphonium cation
140	O	Oxygen atom	³S	K_h
141	O⁺	Oxygen atom cation	⁴S	K_h
142	S	Sulfur atom	³P	K_h
143	S	Sulfur atom
144	S^-	Sulfur atom anion	²P	K_h
145	S⁺	Sulfur atom cation	⁴S	K_h
146	Se	Selenium atom	³P	K_h
147	Se^-	Selenium atom anion	²P	K_h
148	Se⁺	Selenium atom cation	⁴S	K_h
149	OH	Hydroxyl radical	²Π	C_∞v
150	OH^-	hydroxide anion	¹Σ	C_∞v
151	OH⁺	hydoxyl cation	³Σ	C_∞v
152	HS	Mercapto radical	²Π	C_∞v
153	HS^-	mercapto anion	¹Σ	C_∞v
154	HS⁺	sulfur monohydride cation	³Σ	C_∞v
155	CrH	Chromium hydride	⁶Σ	C_∞v
156	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
157	HSe	Selenium monohydride	²Π	C_∞v
158	HSe^-	selenium monohydride anion	¹Σ	C_∞v
159	HSe⁺	selenium monohydride cation	³Σ	C_∞v
160	H₂O	Water	¹A₁	C_2v
161	H₂O^-	water anion	²A₁	C_2v
162	H₂O^-	water anion	²A^'	C_s
163	H₂O⁺	water cation	²B₁	C_2v
164	HDO	Water-d1	¹A₁	C_2v
165	H₂S	Hydrogen sulfide	¹A₁	C_2v
166	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
167	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
168	H₂Se	Hydrogen selenide	¹A₁	C_2v
169	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
170	H₃O⁺	hydronium cation	¹A₁	C_3v
171	H₃S⁺	Sulfonium cation	¹A₁	C_3v
172	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
173	F	Fluorine atom	²P	K_h
174	F^-	Fluorine atom anion	¹S	K_h
175	F⁺	Fluorine atom cation	³S	K_h
176	F⁺	Fluorine atom cation	¹D	K_h
177	Cl	Chlorine atom	²P	K_h
178	Cl^-	Chlorine atom anion	¹S	K_h
179	Cl⁺	Chlorine atom cation	³P	K_h
180	Cl⁺	Chlorine atom cation	¹D	K_h
181	Br	Bromine atom	²P	K_h
182	Br^-	Bromine atom anion	¹S	K_h
183	Br⁺	Bromine atom cation	³P	K_h
184	HF	Hydrogen fluoride	¹Σ	C_∞v
185	HF^-	hydrogen fluoride anion	²Σ	C_∞v
186	HF⁺	hydrogen fluoride cation	²Π	C_∞v
187	HCl	Hydrogen chloride	¹Σ	C_∞v
188	HCl^-	hydrogen chloride anion	²Σ	C_∞v
189	HCl⁺	hydrogen chloride cation	²Π	C_∞v
190	HBr	hydrogen bromide	¹Σ	C_∞v
191	HBr^-	hydrogen bromide anion	²Σ	C_∞v
192	HBr⁺	hydrogen bromide cation	²Π	C_∞v
193	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
194	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
195	Ne	Neon atom	¹S	K_h
196	Ne	Neon atom
197	Ne⁺	Neon atom cation	²P	K_h
198	Ar	Argon atom	¹S	K_h
199	Kr	Krypton atom	¹S	K_h
200	Kr⁺	Krypton cation	²P	K_h
201	HeLi⁺	Helium Lithium cation
202	NeH	neon hydrogen	²Σ	C_∞v
203	ArH⁺	Argon hydride cation	¹Σ	C_∞v
204	KrH⁺	Protonated Krypton	¹Σ	C_∞v
205	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
206	Li₂	Lithium diatomic	¹Σ_g	D_∞v
207	NaLi	lithium sodium	¹Σ	C_∞v
208	Na₂	Sodium diatomic	¹Σ_g	D_∞h
209	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
210	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
211	LiBe	Lithium Beryllium	²Σ	C_∞v
212	LiMg	Lithium magnesium	²Σ	C_∞v
213	NaBe	Sodium Beryllium	²Σ	C_∞v
214	NaMg	Sodium Magnesium	²Σ	C_∞v
215	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
216	Be₂	Beryllium diatomic	³Π_g	D_∞h
217	BeMg	Beryllium Magnesium	¹Σ	C_∞v
218	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
219	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
220	LiB	Lithium boride	³Π	C_∞v
221	LiAl	Lithium Aluminum
222	NaAl	Sodium aluminum	¹Σ	C_∞v
223	BeB	Beryllium monoboride	²Π	C_∞v
224	B₂	Boron diatomic	³Σ_g	D_∞h
225	B₂	Boron diatomic	¹Σ_g	D_∞h
226	B₂	Boron diatomic	⁵Σ_u	D_∞h
227	B₂⁺	Boron diatomic cation	²Π	D_∞h
228	BAl	Boron Aluminum	³Σ	C_∞v
229	BGa	Boron Gallium	³Σ	C_∞v
230	AlGa	Aluminum Gallium	³Σ	C_∞v
231	AlGa	Aluminum Gallium	¹Σ	C_∞v
232	Ga₂	Gallium diatomic	³P_iu
233	HBBH	Diborane(2)	³Σ_G	D_∞h
234	LiBH₄	Lithium borohydride	¹A₁	C_3v
235	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
236	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
237	B₂H₆	Diborane	¹A_g	D_2h
238	B₂H₆⁺	Diborane cation
239	Al₂H₆	dialane	¹A_G	D_2h
240	Ga₂H₆	digallane	¹A_G	D_2h
241	LiC	Lithium Carbide	⁴Σ	C_∞v
242	BeC	Beryllium Carbide	³Σ^-	C_∞v
243	BeC	Beryllium Carbide
244	CaC	Calcium monocarbide
245	BC	boron monocarbide	⁴Σ^-	C_∞v
246	AlC	Aluminum carbide	⁴Σ	C_∞v
247	BSi	Boron silicide	⁴Σ	C_∞v
248	BSi	Boron silicide	²Σ	C_∞v
249	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
250	C₂	Carbon diatomic	³Σ_g^-
251	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
252	SiC	silicon monocarbide	³Σ	C_∞v
253	SiC	silicon monocarbide	¹Σ	C_∞v
254	GeC	Germanium monocarbide	¹Σ	C_∞v
255	GeC	Germanium monocarbide
256	SiGe	Silicon Germanium
257	Ge₂	Germanium diatomic	³Σ_g	D_∞h
258	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
259	C₂H	Ethynyl radical	²Σ	C_∞v
260	C₂H^-	Ethynyl anion	¹Σ	C_∞v
261	C₂H₂	Acetylene	¹Σ_g	D_∞h
262	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
263	C₂H₂⁺	acetylene cation
264	CCH₂	vinylidene	³B₂	C_2v
265	H₂CC^-	vinylidene anion
266	HCCH^-	acetylene anion
267	HCCH^-	acetylene anion
268	Si₂H₂	disilyne
269	Si₂H₂	disilyne
270	Si₂H₂	disilyne
271	Si₂H₂	disilyne
272	CH₃Li	methyl lithium	¹A₁	C_3v
273	CH₂BH	methyleneborane	¹A₁	C_2v
274	C₂H₃	vinyl	²A^'	C_s
275	C₂H₃^-	vinyl anion	¹A^'	C_s
276	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
277	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
278	C₂H₄	Ethylene	¹A_g	D_2h
279	C₂H₄^-	Ethylene anion	²A_g	C_2h
280	C₂H₄⁺	Ethylene cation	²B₃	D₂
281	Si₂H₄	Disilene
282	Si₂H₄	Disilene
283	Si₂H₄	Disilene
284	CH₃BH₂	methylborane	¹A^'	C_s
285	C₂H₅	Ethyl radical	²A^'	C_s
286	C₂H₅^-	Ethyl anion	¹A^'	C_s
287	C₂H₆	Ethane	¹A_1g	D_3d
288	C₂H₆	Ethane	¹A₁^'	D_3h
289	C₂H₆⁺	ethane cation	²B_g	C_2h
290	C₂H₆⁺	ethane cation	²A_g	C_i
291	Si₂H₆	disilane	¹E_u	D_3d
292	GeH₃CH₃	methyl germane	¹A₁	C_3v
293	C₂H₇⁺	Ethane, protonated	¹A	C₂
294	LiN	Lithium Nitride	³Σ	C_∞v
295	LiP	Lithium monophosphide
296	LiP	Lithium monophosphide
297	BeN	Beryllium mononitride	⁴Σ	C_∞v
298	BeN	Beryllium mononitride	²Π	C_∞v
299	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
300	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
301	MgN	Magnesium Nitride
302	MgN	Magnesium Nitride
303	BP	Boron monophosphide	³Π	C_∞v
304	BP	Boron monophosphide	¹Σ	C_∞v
305	AlP	Aluminum monophosphide	³Σ	C_∞v
306	AlP	Aluminum monophosphide	³Π	C_∞v
307	AlP	Aluminum monophosphide	¹Σ	C_∞v
308	GaN	Gallium mononitride	³Π	C_∞v
309	GaN	Gallium mononitride	¹Σ	C_∞v
310	GaP	Gallium monophosphide	³Σ	C_∞v
311	GaP	Gallium monophosphide	¹Σ	C_∞v
312	GaAs	Gallium arsenide	³Π
313	GaAs	Gallium arsenide	¹Σ
314	BN	boron nitride	³Π	C_∞v
315	BN	boron nitride	¹Σ	C_∞v
316	CN	Cyano radical	²Σ	C_∞v
317	CN^-	cyanide anion	¹Σ	C_∞v
318	SiP	Silicon monophosphide	²Π	C_∞v
319	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
320	N₂	Nitrogen diatomic
321	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
322	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
323	PN	Phosphorus mononitride	¹Σ	C_∞v
324	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
325	AsN	Arsenic mononitride	¹Σ	C_∞v
326	AsP	Arsenic monophosphide	¹Σ	C_∞v
327	HCN	Hydrogen cyanide	¹Σ	C_∞v
328	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
329	HNC⁺	hydrogen isocyanide cation
330	HCP⁺	Phosphaethyne cation
331	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
332	LiNH₂	lithium amide
333	HBNH	Boranimine	¹Σ	C_∞v
334	CNH₂	Aminomethylidyne radical	²B₂	C_2v
335	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
336	HCNH	methyleneazane	²A^'	CS cis
337	HCNH	methyleneazane	²A^'	CS trans
338	H₂NN	Isodiazene
339	N₂H₂	(E)-diazene	¹A_g	C_2h
340	N₂H₂	(Z)-Diazene	¹A₁	C_2v
341	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
342	CH₂NH	Methanimine	¹A^'	C_s
343	CH₂NH⁺	Methanimine cation
344	CHNH₂	aminomethylene
345	CHNH₂⁺	Aminocarbene cation
346	CH₂PH	Phosphaethene	¹A^'	C_s
347	BH₂NH₂	Boranamine
348	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
349	N₂H₄	Hydrazine	¹A	C₂
350	N₂H₄⁺	hydrazine cation	²A_G	C_2h
351	CH₃NH₂	methyl amine	¹A^'	C_s
352	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
353	SiH₃NH₂	Silane, amino
354	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
355	BH₃PH₃	borane phosphine
356	BH₃NH₃	borane ammonia	¹A₁	C_3v
357	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
358	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
359	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
360	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
361	N₂H₇⁺	ammonia ammonium dimer
362	LiO	lithium oxide	²Σ	C_∞v
363	LiS	Lithium monosulfide	²Π	C_∞v
364	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
365	NaO	sodium monoxide	²Σ	C_∞v
366	NaS	Sodium sulfide	²Π	C_∞v
367	LiSe	Lithium monoselenide
368	BeO	beryllium oxide	¹Σ	C_∞v
369	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
370	CaO	Calcium monoxide	¹Σ	C_∞v
371	CaS	Calcium sulfide	¹Σ	C_∞v
372	BO	boron monoxide	²Σ	C_∞v
373	ScO	Scandium monoxide	²Σ	C_∞v
374	GaO	Gallium monoxide	²Σ	C_∞v
375	GaS	Gallium monosulfide
376	CO	Carbon monoxide	¹Σ	C_∞v
377	CO	Carbon monoxide	³Π	C_∞v
378	CO^-	carbon monoxide anion	²Π	C_∞v
379	CO⁺	carbon monoxide cation	²Σ	C_∞v
380	SiO	Silicon monoxide	¹Σ	C_∞v
381	SiS	silicon monosulfide	¹Σ	C_∞v
382	TiO	Titanium monoxide	³Δ	C_∞v
383	CSe	Carbon monoselenide	¹Σ	C_∞v
384	GeO	Germanium monoxide	¹Σ	C_∞v
385	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
386	GeS	Germanium monosulfide	¹Σ	C_∞v
387	SiSe	Silicon Monoselenide
388	SiSe⁺	Silicon Monoselenide cation
389	GeSe	Germanium monoselenide
390	NO	Nitric oxide	²Π	C_∞v
391	NO^-	nitric oxide anion	³Σ	C_∞v
392	NO⁺	nitric oxide cation	¹Σ	C_∞v
393	NS	Mononitrogen monosulfide	²Π	C_∞v
394	NS^-	nitrogen sulfide anion	³Σ	C_∞v
395	PO	Phosphorus monoxide	²Π	C_∞v
396	PS	phosphorus sulfide	²Σ	C_∞v
397	VO	Vanadium monoxide	⁴Σ^-
398	NSe	Nitrogen monoselenide	²Π	C_∞v
399	AsS	Arsenic monosulfide	²Π	C_∞v
400	PSe	Phosphorus monoselenide	²Π	C_∞v
401	AsSe	Arsenic monoselenide	²Π	C_∞v
402	O₂	Oxygen diatomic	³Σ_g	D_∞h
403	O₂	Oxygen diatomic	¹Δ_g	D_∞h
404	O₂^-	oxygen diatomic anion	²Π	D_∞h
405	O₂^--	dioxygen dianion
406	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
407	SO	Sulfur monoxide	³Σ	C_∞v
408	SO	Sulfur monoxide	¹Σ	C_∞v
409	SO⁺	sulfur monoxide cation	²Π	C_∞v
410	S₂	Sulfur diatomic	³Σ_g	D_∞h
411	SeO	Selenium monoxide	³Σ	C_∞v
412	Se₂	Selenium diatomic	³Σ_g	D_∞h
413	LiOH	lithium hydroxide	¹Σ	C_∞v
414	BeOH	beryllium monohydroxide	²A^'	C_s
415	BeOH	beryllium monohydroxide	²Σ	C_∞v
416	HBO	Boron hydride oxide	¹Σ	C_∞v
417	HBS	hydrogen boron sulfide	¹Σ	C_∞v
418	COH	Hydroxymethylidyne
419	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
420	HCO	Formyl radical	²A^'	C_s
421	HCO^-	formyl anion	¹A^'	C_s
422	HCO⁺	Formyl cation	¹Σ	C_∞v
423	HNO	Nitrosyl hydride	¹A^'	C_s
424	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
425	NOH	Hydroxyimidogen	³A^"	C_s
426	NOH⁺	O-protonated nitric oxide	²A^'	C_s
427	HNS^-	Sulfur imide anion	²A	C_s
428	HO₂	Hydroperoxy radical	²A^"	C_s
429	HO₂⁺	Hydroperoxy cation	³A^"	C_s
430	HSO⁺	Sulfur Monoxide, S-protonated
431	SOH	Sulfur Hydroxide
432	SOH⁺	Sulfur Monoxide, protonated
433	HS₂	Thiosulfeno radical	²A^"	C_s
434	H₂CO	Formaldehyde	¹A₁	C_2v
435	H₂CO^-	formaldehyde anion	²A^'	C_s
436	H₂CO^-	formaldehyde anion
437	H₂CO⁺	formaldehyde cation	²B₂	C_2v
438	HOCH	hydroxycarbene	¹A^'	CS trans
439	HOCH	hydroxycarbene	¹A^'	CS cis
440	H₂CS	Thioformaldehyde	¹A₁	C_2v
441	H₂CS^-	thioformaldehyde anion
442	H₂CS^-	thioformaldehyde anion
443	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
444	H₂CSe	Selenoformaldehyde
445	H₂NO	nitroxide	²B₁	C_2v
446	H₂NO	nitroxide	²A^'	C_s
447	H₂O₂	Hydrogen peroxide	¹A	C₂
448	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
449	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
450	H₂OO	water oxide
451	HOSH	hydrogen thioperoxide
452	H₂S₂	Disulfane	¹A	C₂
453	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
454	H₂Se₂	hydrogen diselenide
455	CH₂OH	Hydroxymethyl radical	²A	C₁
456	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
457	CH₃O^-	methoxy anion	¹A₁	C_3v
458	CH₃O⁺	Methoxy cation	³A₁	C_3v
459	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
460	NH₂OH	hydroxylamine	¹A^'	C_s
461	NH₂OH⁺	Hydroxylamine cation
462	NH₃O	Ammonia Oxide	¹A₁	C_3v
463	H₂POH	Phosphinous acid	¹A₁^'	CS trans
464	H₂POH	Phosphinous acid	¹A₁^'	CS cis
465	H₃PO	Phosphine oxide	¹A₁	C_3v
466	NH₂SH	Thiohydroxylamine
467	NH₂SH	Thiohydroxylamine
468	NH₃S	sulfidoazane
469	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
470	CH₃OH	Methyl alcohol	¹A^'	C_s
471	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
472	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
473	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
474	CH₃OH⁺	Methyl alcohol cation	²A	C₁
475	CH₃SH	Methanethiol	¹A^'	C_s
476	CH₃SH⁺	Methanethiol cation	²A^"	C_s
477	SiH₃OH	silanol
478	NH₂OH₂⁺	protonated hydroxylamine
479	NH₃OH⁺	N-protonated hydroxylamine
480	H₂OH₂O	water dimer	¹A^'	C_s
481	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
482	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
483	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
484	LiF	lithium fluoride	¹Σ	C_∞v
485	LiCl	lithium chloride	¹Σ	C_∞v
486	NaF	sodium fluoride	¹Σ	C_∞v
487	NaF⁺	sodium fluoride cation	²Σ	C_∞v
488	NaCl	Sodium Chloride	¹Σ	C_∞v
489	LiBr	Lithium Bromide	¹Σ	C_∞v
490	LiF⁺	lithium fluoride cation	²Π	C_∞v
491	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
492	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
493	TiCl	Titanium Monochloride	⁴Σ	C_∞v
494	ZnF	Zinc monofluoride	²Σ	C_∞v
495	CaBr	Calcium monobromide
496	BF	Boron monofluoride	¹Σ	C_∞v
497	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
498	AlCl	Aluminum monochloride	¹Σ	C_∞v
499	ScF	Scandium monofluoride	¹Σ	C_∞v
500	BBr	Boron monobromide	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

100

CD₄

methane-d4

¹A₁

T_d

101

CH₂D₂

methane-d2

¹A₁

C_2v

102

CH₃D

methane-d

¹A₁

C_3v

103

CH₄

Methane

¹A₁

T_d

104

CH₄^-

Methane anion

²A₁

T_d

105

CH₄^-

Methane anion

²A₁

C_3v

106

CHD₃

methane-d3

¹A₁

C_3v

107

SiH₂D₂

silane-d2

108

SiH₄

Silane

¹A₁

T_d

109

GeH₄

Germane

¹A₁

T_d

110

SiH₅⁺

Silane, protonated

111

Nitrogen atom

⁴S

K_h

112

Nitrogen atom

²D

K_h

113

N⁺

Nitrogen atom cation

³P

K_h

114

Phosphorus atom

⁴S

K_h

115

Vanadium atom

⁴F

K_h

116

V⁺

Vanadium atom cation

⁵D

K_h

117

Arsenic atomic

⁴S

K_h

118

As^-

Arsenic anion

³P

K_h

119

As⁺

Arsenic cation

³P

K_h

120

phosphorus monohydride

³Σ^-

C_∞v

121

AsH

Arsenic monohydride

³Σ

C_∞v

122

AsH

Arsenic monohydride

¹Σ

C_∞v

123

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

124

NH₂

Amino radical

²B₁

C_2v

125

NH₂⁺

Amino cation

³B₁

C_2v

126

NH₂⁺

Amino cation

¹A₁

C_2v

127

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

128

NH₃

Ammonia

¹A₁

C_3v

129

NH₃^-

Ammonia anion

²A₁

C_3v

130

NH₃⁺

ammonia cation

²A₂^"

D_3h

131

PH₃

Phosphine

¹A₁

C_3v

132

PH₃⁺

Phosphine cation

²A₁

C_3v

133

AsH₃

Arsine

¹A₁

C_3v

134

AsH₃⁺

Arsine cation

²A₁

C_3v

135

AsH₄⁺

Arsonium

136

NH₄

Ammonium radical

137

NH₄⁺

ammonium cation

¹A₁

T_d

138

PH₄

Phosphoranyl radical

139

PH₄⁺

phosphonium cation

140

Oxygen atom

³S

K_h

141

O⁺

Oxygen atom cation

⁴S

K_h

142

Sulfur atom

³P

K_h

143

Sulfur atom

144

S^-

Sulfur atom anion

²P

K_h

145

S⁺

Sulfur atom cation

⁴S

K_h

146

Selenium atom

³P

K_h

147

Se^-

Selenium atom anion

²P

K_h

148

Se⁺

Selenium atom cation

⁴S

K_h

149

Hydroxyl radical

²Π

C_∞v

150

OH^-

hydroxide anion

¹Σ

C_∞v

151

OH⁺

hydoxyl cation

³Σ

C_∞v

152

Mercapto radical

²Π

C_∞v

153

HS^-

mercapto anion

¹Σ

C_∞v

154

HS⁺

sulfur monohydride cation

³Σ

C_∞v

155

CrH

Chromium hydride

⁶Σ

C_∞v

156

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

157

HSe

Selenium monohydride

²Π

C_∞v

158

HSe^-

selenium monohydride anion

¹Σ

C_∞v

159

HSe⁺

selenium monohydride cation

³Σ

C_∞v

160

H₂O

Water

¹A₁

C_2v

161

H₂O^-

water anion

²A₁

C_2v

162

H₂O^-

water anion

²A^'

C_s

163

H₂O⁺

water cation

²B₁

C_2v

164

HDO

Water-d1

¹A₁

C_2v

165

H₂S

Hydrogen sulfide

¹A₁

C_2v

166

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

167

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

168

H₂Se

Hydrogen selenide

¹A₁

C_2v

169

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

170

H₃O⁺

hydronium cation

¹A₁

C_3v

171

H₃S⁺

Sulfonium cation

¹A₁

C_3v

172

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

173

Fluorine atom

²P

K_h

174

F^-

Fluorine atom anion

¹S

K_h

175

F⁺

Fluorine atom cation

³S

K_h

176

F⁺

Fluorine atom cation

¹D

K_h

177

Chlorine atom

²P

K_h

178

Cl^-

Chlorine atom anion

¹S

K_h

179

Cl⁺

Chlorine atom cation

³P

K_h

180

Cl⁺

Chlorine atom cation

¹D

K_h

181

Bromine atom

²P

K_h

182

Br^-

Bromine atom anion

¹S

K_h

183

Br⁺

Bromine atom cation

³P

K_h

184

Hydrogen fluoride

¹Σ

C_∞v

185

HF^-

hydrogen fluoride anion

²Σ

C_∞v

186

HF⁺

hydrogen fluoride cation

²Π

C_∞v

187

HCl

Hydrogen chloride

¹Σ

C_∞v

188

HCl^-

hydrogen chloride anion

²Σ

C_∞v

189

HCl⁺

hydrogen chloride cation

²Π

C_∞v

190

HBr

hydrogen bromide

¹Σ

C_∞v

191

HBr^-

hydrogen bromide anion

²Σ

C_∞v

192

HBr⁺

hydrogen bromide cation

²Π

C_∞v

193

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

194

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

195

Neon atom

¹S

K_h

196

Neon atom

197

Ne⁺

Neon atom cation

²P

K_h

198

Argon atom

¹S

K_h

199

Krypton atom

¹S

K_h

200

Kr⁺

Krypton cation

²P

K_h

201

HeLi⁺

Helium Lithium cation

202

NeH

neon hydrogen

²Σ

C_∞v

203

ArH⁺

Argon hydride cation

¹Σ

C_∞v

204

KrH⁺

Protonated Krypton

¹Σ

C_∞v

205

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

206

Li₂

Lithium diatomic

¹Σ_g

D_∞v

207

NaLi

lithium sodium

¹Σ

C_∞v

208

Na₂

Sodium diatomic

¹Σ_g

D_∞h

209

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

210

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

211

LiBe

Lithium Beryllium

²Σ

C_∞v

212

LiMg

Lithium magnesium

²Σ

C_∞v

213

NaBe

Sodium Beryllium

²Σ

C_∞v

214

NaMg

Sodium Magnesium

²Σ

C_∞v

215

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

216

Be₂

Beryllium diatomic

³Π_g

D_∞h

217

BeMg

Beryllium Magnesium

¹Σ

C_∞v

218

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

219

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

220

LiB

Lithium boride

³Π

C_∞v

221

LiAl

Lithium Aluminum

222

NaAl

Sodium aluminum

¹Σ

C_∞v

223

BeB

Beryllium monoboride

²Π

C_∞v

224

B₂

Boron diatomic

³Σ_g

D_∞h

225

B₂

Boron diatomic

¹Σ_g

D_∞h

226

B₂

Boron diatomic

⁵Σ_u

D_∞h

227

B₂⁺

Boron diatomic cation

²Π

D_∞h

228

BAl

Boron Aluminum

³Σ

C_∞v

229

BGa

Boron Gallium

³Σ

C_∞v

230

AlGa

Aluminum Gallium

³Σ

C_∞v

231

AlGa

Aluminum Gallium

¹Σ

C_∞v

232

Ga₂

Gallium diatomic

³P_iu

233

HBBH

Diborane(2)

³Σ_G

D_∞h

234

LiBH₄

Lithium borohydride

¹A₁

C_3v

235

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

236

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

237

B₂H₆

Diborane

¹A_g

D_2h

238

B₂H₆⁺

Diborane cation

239

Al₂H₆

dialane

¹A_G

D_2h

240

Ga₂H₆

digallane

¹A_G

D_2h

241

LiC

Lithium Carbide

⁴Σ

C_∞v

242

BeC

Beryllium Carbide

³Σ^-

C_∞v

243

BeC

Beryllium Carbide

244

CaC

Calcium monocarbide

245

boron monocarbide

⁴Σ^-

C_∞v

246

AlC

Aluminum carbide

⁴Σ

C_∞v

247

BSi

Boron silicide

⁴Σ

C_∞v

248

BSi

Boron silicide

²Σ

C_∞v

249

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

250

C₂

Carbon diatomic

³Σ_g^-

251

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

252

SiC

silicon monocarbide

³Σ

C_∞v

253

SiC

silicon monocarbide

¹Σ

C_∞v

254

GeC

Germanium monocarbide

¹Σ

C_∞v

255

GeC

Germanium monocarbide

256

SiGe

Silicon Germanium

257

Ge₂

Germanium diatomic

³Σ_g

D_∞h

258

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

259

C₂H

Ethynyl radical

²Σ

C_∞v

260

C₂H^-

Ethynyl anion

¹Σ

C_∞v

261

C₂H₂

Acetylene

¹Σ_g

D_∞h

262

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

263

C₂H₂⁺

acetylene cation

264

CCH₂

vinylidene

³B₂

C_2v

265

H₂CC^-

vinylidene anion

266

HCCH^-

acetylene anion

267

HCCH^-

acetylene anion

268

Si₂H₂

disilyne

269

Si₂H₂

disilyne

270

Si₂H₂

disilyne

271

Si₂H₂

disilyne

272

CH₃Li

methyl lithium

¹A₁

C_3v

273

CH₂BH

methyleneborane

¹A₁

C_2v

274

C₂H₃

vinyl

²A^'

C_s

275

C₂H₃^-

vinyl anion

¹A^'

C_s

276

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

277

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

278

C₂H₄

Ethylene

¹A_g

D_2h

279

C₂H₄^-

Ethylene anion

²A_g

C_2h

280

C₂H₄⁺

Ethylene cation

²B₃

D₂

281

Si₂H₄

Disilene

282

Si₂H₄

Disilene

283

Si₂H₄

Disilene

284

CH₃BH₂

methylborane

¹A^'

C_s

285

C₂H₅

Ethyl radical

²A^'

C_s

286

C₂H₅^-

Ethyl anion

¹A^'

C_s

287

C₂H₆

Ethane

¹A_1g

D_3d

288

C₂H₆

Ethane

¹A₁^'

D_3h

289

C₂H₆⁺

ethane cation

²B_g

C_2h

290

C₂H₆⁺

ethane cation

²A_g

C_i

291

Si₂H₆

disilane

¹E_u

D_3d

292

GeH₃CH₃

methyl germane

¹A₁

C_3v

293

C₂H₇⁺

Ethane, protonated

¹A

C₂

294

LiN

Lithium Nitride

³Σ

C_∞v

295

LiP

Lithium monophosphide

296

LiP

Lithium monophosphide

297

BeN

Beryllium mononitride

⁴Σ

C_∞v

298

BeN

Beryllium mononitride

²Π

C_∞v

299

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

300

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

301

MgN

Magnesium Nitride

302

MgN

Magnesium Nitride

303

Boron monophosphide

³Π

C_∞v

304

Boron monophosphide

¹Σ

C_∞v

305

AlP

Aluminum monophosphide

³Σ

C_∞v

306

AlP

Aluminum monophosphide

³Π

C_∞v

307

AlP

Aluminum monophosphide

¹Σ

C_∞v

308

GaN

Gallium mononitride

³Π

C_∞v

309

GaN

Gallium mononitride

¹Σ

C_∞v

310

GaP

Gallium monophosphide

³Σ

C_∞v

311

GaP

Gallium monophosphide

¹Σ

C_∞v

312

GaAs

Gallium arsenide

³Π

313

GaAs

Gallium arsenide

¹Σ

314

boron nitride

³Π

C_∞v

315

boron nitride

¹Σ

C_∞v

316

Cyano radical

²Σ

C_∞v

317

CN^-

cyanide anion

¹Σ

C_∞v

318

SiP

Silicon monophosphide

²Π

C_∞v

319

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

320

N₂

Nitrogen diatomic

321

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

322

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

323

Phosphorus mononitride

¹Σ

C_∞v

324

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

325

AsN

Arsenic mononitride

¹Σ

C_∞v

326

AsP

Arsenic monophosphide

¹Σ

C_∞v

327

HCN

Hydrogen cyanide

¹Σ

C_∞v

328

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

329

HNC⁺

hydrogen isocyanide cation

330

HCP⁺

Phosphaethyne cation

331

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

332

LiNH₂

lithium amide

333

HBNH

Boranimine

¹Σ

C_∞v

334

CNH₂

Aminomethylidyne radical

²B₂

C_2v

335

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

336

HCNH

methyleneazane

²A^'

CS cis

337

HCNH

methyleneazane

²A^'

CS trans

338

H₂NN

Isodiazene

339

N₂H₂

(E)-diazene

¹A_g

C_2h

340

N₂H₂

(Z)-Diazene

¹A₁

C_2v

341

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

342

CH₂NH

Methanimine

¹A^'

C_s

343

CH₂NH⁺

Methanimine cation

344

CHNH₂

aminomethylene

345

CHNH₂⁺

Aminocarbene cation

346

CH₂PH

Phosphaethene

¹A^'

C_s

347

BH₂NH₂

Boranamine

348

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

349

N₂H₄

Hydrazine

¹A

C₂

350

N₂H₄⁺

hydrazine cation

²A_G

C_2h

351

CH₃NH₂

methyl amine

¹A^'

C_s

352

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

353

SiH₃NH₂

Silane, amino

354

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

355

BH₃PH₃

borane phosphine

356

BH₃NH₃

borane ammonia

¹A₁

C_3v

357

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

358

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

359

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

360

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

361

N₂H₇⁺

ammonia ammonium dimer

362

LiO

lithium oxide

²Σ

C_∞v

363

LiS

Lithium monosulfide

²Π

C_∞v

364

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

365

NaO

sodium monoxide

²Σ

C_∞v

366

NaS

Sodium sulfide

²Π

C_∞v

367

LiSe

Lithium monoselenide

368

BeO

beryllium oxide

¹Σ

C_∞v

369

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

370

CaO

Calcium monoxide

¹Σ

C_∞v

371

CaS

Calcium sulfide

¹Σ

C_∞v

372

boron monoxide

²Σ

C_∞v

373

ScO

Scandium monoxide

²Σ

C_∞v

374

GaO

Gallium monoxide

²Σ

C_∞v

375

GaS

Gallium monosulfide

376

Carbon monoxide

¹Σ

C_∞v

377

Carbon monoxide

³Π

C_∞v

378

CO^-

carbon monoxide anion

²Π

C_∞v

379

CO⁺

carbon monoxide cation

²Σ

C_∞v

380

SiO

Silicon monoxide

¹Σ

C_∞v

381

SiS

silicon monosulfide

¹Σ

C_∞v

382

TiO

Titanium monoxide

³Δ

C_∞v

383

CSe

Carbon monoselenide

¹Σ

C_∞v

384

GeO

Germanium monoxide

¹Σ

C_∞v

385

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

386

GeS

Germanium monosulfide

¹Σ

C_∞v

387

SiSe

Silicon Monoselenide

388

SiSe⁺

Silicon Monoselenide cation

389

GeSe

Germanium monoselenide

390

Nitric oxide

²Π

C_∞v

391

NO^-

nitric oxide anion

³Σ

C_∞v

392

NO⁺

nitric oxide cation

¹Σ

C_∞v

393

Mononitrogen monosulfide

²Π

C_∞v

394

NS^-

nitrogen sulfide anion

³Σ

C_∞v

395

Phosphorus monoxide

²Π

C_∞v

396

phosphorus sulfide

²Σ

C_∞v

397

Vanadium monoxide

⁴Σ^-

398

NSe

Nitrogen monoselenide

²Π

C_∞v

399

AsS

Arsenic monosulfide

²Π

C_∞v

400

PSe

Phosphorus monoselenide

²Π

C_∞v

401

AsSe

Arsenic monoselenide

²Π

C_∞v

402

O₂

Oxygen diatomic

³Σ_g

D_∞h

403

O₂

Oxygen diatomic

¹Δ_g

D_∞h

404

O₂^-

oxygen diatomic anion

²Π

D_∞h

405

O₂^--

dioxygen dianion

406

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

407

Sulfur monoxide

³Σ

C_∞v

408

Sulfur monoxide

¹Σ

C_∞v

409

SO⁺

sulfur monoxide cation

²Π

C_∞v

410

S₂

Sulfur diatomic

³Σ_g

D_∞h

411

SeO

Selenium monoxide

³Σ

C_∞v

412

Se₂

Selenium diatomic

³Σ_g

D_∞h

413

LiOH

lithium hydroxide

¹Σ

C_∞v

414

BeOH

beryllium monohydroxide

²A^'

C_s

415

BeOH

beryllium monohydroxide

²Σ

C_∞v

416

HBO

Boron hydride oxide

¹Σ

C_∞v

417

HBS

hydrogen boron sulfide

¹Σ

C_∞v

418

COH

Hydroxymethylidyne

419

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

420

HCO

Formyl radical

²A^'

C_s

421

HCO^-

formyl anion

¹A^'

C_s

422

HCO⁺

Formyl cation

¹Σ

C_∞v

423

HNO

Nitrosyl hydride

¹A^'

C_s

424

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

425

NOH

Hydroxyimidogen

³A^"

C_s

426

NOH⁺

O-protonated nitric oxide

²A^'

C_s

427

HNS^-

Sulfur imide anion

²A

C_s

428

HO₂

Hydroperoxy radical

²A^"

C_s

429

HO₂⁺

Hydroperoxy cation

³A^"

C_s

430

HSO⁺

Sulfur Monoxide, S-protonated

431

SOH

Sulfur Hydroxide

432

SOH⁺

Sulfur Monoxide, protonated

433

HS₂

Thiosulfeno radical

²A^"

C_s

434

H₂CO

Formaldehyde

¹A₁

C_2v

435

H₂CO^-

formaldehyde anion

²A^'

C_s

436

H₂CO^-

formaldehyde anion

437

H₂CO⁺

formaldehyde cation

²B₂

C_2v

438

HOCH

hydroxycarbene

¹A^'

CS trans

439

HOCH

hydroxycarbene

¹A^'

CS cis

440

H₂CS

Thioformaldehyde

¹A₁

C_2v

441

H₂CS^-

thioformaldehyde anion

442

H₂CS^-

thioformaldehyde anion

443

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

444

H₂CSe

Selenoformaldehyde

445

H₂NO

nitroxide

²B₁

C_2v

446

H₂NO

nitroxide

²A^'

C_s

447

H₂O₂

Hydrogen peroxide

¹A

C₂

448

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

449

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

450

H₂OO

water oxide

451

HOSH

hydrogen thioperoxide

452

H₂S₂

Disulfane

¹A

C₂

453

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

454

H₂Se₂

hydrogen diselenide

455

CH₂OH

Hydroxymethyl radical

²A

C₁

456

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

457

CH₃O^-

methoxy anion

¹A₁

C_3v

458

CH₃O⁺

Methoxy cation

³A₁

C_3v

459

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

460

NH₂OH

hydroxylamine

¹A^'

C_s

461

NH₂OH⁺

Hydroxylamine cation

462

NH₃O

Ammonia Oxide

¹A₁

C_3v

463

H₂POH

Phosphinous acid

¹A₁^'

CS trans

464

H₂POH

Phosphinous acid

¹A₁^'

CS cis

465

H₃PO

Phosphine oxide

¹A₁

C_3v

466

NH₂SH

Thiohydroxylamine

467

NH₂SH

Thiohydroxylamine

468

NH₃S

sulfidoazane

469

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

470

CH₃OH

Methyl alcohol

¹A^'

C_s

471

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

472

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

473

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

474

CH₃OH⁺

Methyl alcohol cation

²A

C₁

475

CH₃SH

Methanethiol

¹A^'

C_s

476

CH₃SH⁺

Methanethiol cation

²A^"

C_s

477

SiH₃OH

silanol

478

NH₂OH₂⁺

protonated hydroxylamine

479

NH₃OH⁺

N-protonated hydroxylamine

480

H₂OH₂O

water dimer

¹A^'

C_s

481

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

482

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

483

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

484

LiF

lithium fluoride

¹Σ

C_∞v

485

LiCl

lithium chloride

¹Σ

C_∞v

486

NaF

sodium fluoride

¹Σ

C_∞v

487

NaF⁺

sodium fluoride cation

²Σ

C_∞v

488

NaCl

Sodium Chloride

¹Σ

C_∞v

489

LiBr

Lithium Bromide

¹Σ

C_∞v

490

LiF⁺

lithium fluoride cation

²Π

C_∞v

491

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

492

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

493

TiCl

Titanium Monochloride

⁴Σ

C_∞v

494

ZnF

Zinc monofluoride

²Σ

C_∞v

495

CaBr

Calcium monobromide

496

Boron monofluoride

¹Σ

C_∞v

497

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

498

AlCl

Aluminum monochloride

¹Σ

C_∞v

499

ScF

Scandium monofluoride

¹Σ

C_∞v

500

BBr

Boron monobromide

¹Σ

C_∞v

501

GaF

Gallium monofluoride

¹Σ

C_∞v

502

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

503

AlBr

Aluminum monobromide

504

GaCl

Gallium monochloride

¹Σ_G

C_∞v

505

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

506

GaBr

Gallium monobromide

507

Fluoromethylidyne

²Π

C_∞v

508

SiF

silicon monofluoride

²Π

C_∞v

509

SiF^-

silicon monofluoride anion

³Σ

C_∞v

510

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

511

SiCl

Clorosilylidyne

²Π

C_∞v

512

CBr

Carbon monobromide

²Π

C_∞v

513

GeF

Germanium monofluoride

²Π

C_∞v

514

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

515

GeCl

Germanium monochloride

²Π

C_∞v

516

GeCl⁺

Germanium monochloride cation

517

SiBr

Silicon monobromide

²Π

C_∞v

518

SiBr⁺

Silicon monobromide cation

519

NCl

nitrogen monochloride

³Σ

C_∞v

520

AsF

Arsenic monofluoride

³Σ

C_∞v

521

AsF

Arsenic monofluoride

¹Δ

C_∞v

522

NBr

nitrogen monobromide

³Σ^-

C_∞v

523

AsCl

Arsenic monochloride

³Σ

C_∞v

524

PBr

Phosphorus monobromide

525

Oxygen monofluoride

²Π

C_∞v

526

ClO

Monochlorine monoxide

²Π

C_∞v

527

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

528

Monosulfur monofluoride

²Π

C_∞v

529

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

530

SCl

sulfur monochloride

²Π

C_∞v

531

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

532

BrO

Bromine monoxide

²Π

C_∞v

533

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

534

BrO⁺

Bromine monoxide cation

535

SeF

Selenium monofluoride

²Π

C_∞v

536

SBr

Sulfur monobromide radical

537

SBr⁺

Sulfur monobromide cation

538

SeCl

Selenium monochloride

²Π

C_∞v

539

SeBr

Selenium monobromide

540

BrCl

Bromine monochloride

¹Σ

C_∞v

541

F₂

Fluorine diatomic

¹Σ_g

D_∞h

542

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

543

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

544

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

545

ClF⁺

clorine monofluoride cation

²Π

C_∞v

546

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

547

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

548

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

549

BrF

Bromine monofluoride

¹Σ

C_∞v

550

Br₂

Bromine diatomic

¹Σ_g

D_∞h

551

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

552

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

553

HCF

Fluoromethylene

¹A^'

C_s

554

HCF

Fluoromethylene

³A^"

C_s

555

HCCl

Chloromethylene

¹A^'

C_s

556

HCCl

Chloromethylene

³A^"

C_s

557

HSiF

fluorosilylene

558

HSiCl

Chlorosilylene

559

HSiBr

monobromosilylene

560

CHBr

bromomethylene

¹A^'

C_s

561

CHBr

bromomethylene

³A^"

C_s

562

HOF

Hypofluorous acid

¹A^'

C_s

563

HOCl

hypochlorous acid

¹A^'

C_s

564

HOCl⁺

hypochlorous acid cation

565

HOBr

Hypobromous acid

¹A^'

C_s

566

HOBr⁺

Hypobromous acid cation

²A^"

C_s

567

F₂H⁺

Fluorine, protonated

¹A^'

C_s

568

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

569

ClFH⁺

Chlorine fluoride, F-protonated

570

FClH⁺

Chlorine fluoride, Cl-protonated

571

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

572

CH₂Br

bromomethyl radical

²A^'

C_s

573

CH₂Br

bromomethyl radical

574

CH₂F

fluoromethyl radical

²A

C_s

575

CH₂F⁺

fluoromethyl cation

576

CH₂Cl⁺

chloromethyl cation

577

CH₂Cl

chloromethyl radical

²A^'

C_s

578

CH₂Cl

chloromethyl radical

²B₁

C_2v

579

NH₂Cl

chloramine

¹A^'

C_s

580

CH₃F⁺

methyl fluoride cation

581

CD₃F

methylfluoride-d3

¹A₁

C_3v

582

CH₃F

Methyl fluoride

¹A₁

C_3v

583

CD₃Cl

methyl chloride d3

¹A₁

C_3v

584

CH₃Cl

Methyl chloride

¹A₁

C_3v

585

CH₃Cl⁺

Methyl chloride cation

586

SiH₃F

monofluorosilane

¹A₁

C_3v

587

SiH₃Cl

chlorosilane

¹A₁

C₁

588

CH₃Br

methyl bromide

¹A₁

C_3v

589

GeH₃F

monofluorogermane

590

GeH₃Cl

monochlorogermane

591

SiH₃Br

bromosilane

¹A₁

C_3v

592

NH₃Cl⁺

protonated monochloroammonia

593

CH₃ClH⁺

methyl chloride, protonated

594

NH₄Cl

Ammonium chloride

595

LiNe⁺

Lithium Neon cation

596

Ne₂

Neon diatomic

¹Σ_g

D_∞h

597

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

598

Ar₂

Argon diatomic

¹S_g

D_∞h

599

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

600

Li₃

Lithium trimer

²B₂

C_2v

601

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

602

C₃

carbon trimer

¹Σ_g

D_∞h

603

C₃

carbon trimer

¹A₁

C_2v

604

SiC₂

Silicon dicarbide

605

C₃H₃

cyclopropenyl radical

²A^'

C_s

606

C₃H₄

cyclopropene

¹A₁

C_2v

607

CH₂CCH₂

allene

¹A₁

D_2d

608

CH₃CCH

propyne

¹A^'

C_3v

609

C₃H₅

Allyl radical

²A₂

C_2v

610

C₃H₅

Allyl radical

²A^"

C_s

611

C₃H₅⁺

Allyl cation

¹A₁

C_2v

612

CH₃CHCH

1-propenyl radical

²A^'

C_s

613

C₃H₆

Cyclopropane

¹A₁^'

D_3h

614

CH₂CHCH₃

Propene

¹A^'

C_s

615

C₃H₇

n-Propyl radical

²A^"

C₁

616

C₃H₇⁺

cyclopropane, protonated

617

CH₃CHCH₃

Isopropyl radical

²A

C₂

618

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

619

C₃H₈

Propane

¹A₁

C_2v

620

Si₃H₈

trisilane

621

LiCN

lithium cyanide

¹Σ

C*V LiCN

622

LiCN

lithium cyanide

¹A^'

C_s

623

LiCN

lithium cyanide

¹Σ

C*V LiNC

624

NaCN

Sodium Cyanide

¹Σ

C_∞v

625

NaCN

Sodium Cyanide

¹A

C_s

626

NaCN

Sodium Cyanide

¹Σ

C_∞v

627

ZnCN

Zinc monocyanide

²Σ

C_∞v

628

ZnNC

Zinc isocyanide

²Σ

C_∞v

629

AlCN

Aluminum monocyanide

630

AlNC

Aluminum isocyanide

631

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

632

CNN

Diazocarbene

633

NCN

Cyanoimidogen

³Σ_g

D_∞h

634

NCN

Cyanoimidogen

¹Σ_g

D_∞h

635

N₃

azide radical

²Π_g

D_∞h

636

N₃⁺

azide cation

³Σ_g

D_∞h

637

N₃⁺

azide cation

³Σ

C_∞v

638

HCCN

cyanomethylene

³A^"

C_s

639

HCCN

cyanomethylene

³Σ

C_∞v

640

HCCN

cyanomethylene

641

HN₃

hydrogen azide

¹A^'

C_s

642

HN₃⁺

Hydrazoic acid cation

643

HNCNH

diiminomethane

¹A

C₂

644

NH₂CN

cyanamide

¹A₁

C_2v

645

HNNNH⁺

1,2-Triazadienium

646

NH₂NN⁺

hydrazoic acid, protonated

647

CH₃CN

Acetonitrile

¹A₁

C_3v

648

CH₃CN^-

acetonitrile anion

²E

C_3v

649

CH₃CN^-

acetonitrile anion

²A^'

C_s

650

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

651

CHNCH₂

2H-Azirine

652

CHNHCH

1H-Azirine

653

H₂CCNH

Ethenimine

654

H₂CNCH

methyleneaminomethylene

655

HCCNH₂

Ethynamine

656

HCNCH₂⁺

2H-Azirine cation

657

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

658

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

659

NH₂CNH⁺

cyanamide, cn protonated

660

NH₃CN⁺

cyanamide, amine protonated

661

CH₂CHNH

vinylazine

²A^"

CS cis

662

CH₂CHNH

vinylazine

²A^"

CS trans

663

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

664

CH₃CHNH

ethanimine

¹A^'

CS NH down

665

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

666

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

667

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

668

CH₃CH₂NH₂

Ethylamine

669

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

670

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

671

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

672

Li₂O

dilithium oxide

¹Σ_g

D_∞h

673

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

674

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

675

Li₂S

dilithium sulfide

¹A₁

C_2v

676

Na₂O

disodium monoxide

¹Σ_g

Linear

677

Na₂O

disodium monoxide

¹A₁

C_2v

678

Na₂S

Sodium sulfide

679

Na₂S

Sodium sulfide

680

LiO₂

Lithium dioxide

681

NaO₂

Sodium superoxide

682

CCO

Dicarbon monoxide

³Σ

C_∞v

683

CCO

Dicarbon monoxide

¹Π

C_∞v

684

NCO

isocyanato radical

²Π

C_∞v

685

N₂O

Nitrous oxide

¹Σ

C_∞v

686

N₂O^-

Nitrous oxide anion

²A^'

C_s

687

NNS

Nitrogen sulfide

¹Σ

C_∞v

688

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

689

CO₂

Carbon dioxide

¹Σ_g

D_∞h

690

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

691

OCS

Carbonyl sulfide

¹Σ

C_∞v

692

CS₂

Carbon disulfide

¹Σ_g

D_∞h

693

CS₂^-

Carbon disulfide anion

²A₁

C_2v

694

TiO₂

Titanium dioxide

¹A₁

C_2v

695

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

696

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

697

OCSe

Carbonyl selenide

¹Σ

C_∞v

698

SCSe

Carbon sulfide selenide

699

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

700

CSe₂

Carbon diselenide

¹A₁

D_∞h

701

NO₂

Nitrogen dioxide

²A₁

C_2v

702

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

703

NSO

sulfinyl amidogen

704

SNO

Nitrogen oxide sulfide

705

AsO₂

Aresenic dioxide

²A₁

C_2v

706

O₃

Ozone

¹A₁

C_s

707

SO₂

Sulfur dioxide

¹A₁

C_2v

708

SSO

Disulfur monoxide

¹A^'

C_s

709

S₃

Sulfur trimer

¹A₁

C_2v

710

S₃

Sulfur trimer

711

S₃^-

Sulfur trimer anion

²B₁

C_2v

712

S₃⁺

Sulfur trimer cation

²B₂

C_2v

713

SeO₂

Selenium dioxide

¹A₁

C_2v

714

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

715

HCCO

ketenyl radical

²Π

C_∞v

716

HCCO

ketenyl radical

²A^"

C_s

717

HCNO

fulminic acid

¹Σ

C_∞v

718

HCNO

fulminic acid

¹A^'

C_s

719

HNCS

Isothiocyanic acid

720

HSCN

thiocyanic acid

¹A^'

C_s

721

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

722

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

723

HCOO

formate neutral radical

²A^'

C_s

724

HOCO

Hydrocarboxyl radical

¹A^'

cis

725

HOCO

Hydrocarboxyl radical

¹A^'

trans

726

O₃H⁺

protonated ozone

¹A^'

C_s

727

O₃H⁺

protonated ozone

728

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

729

C₂H₂O

Oxirene

¹A₁

C_2v

730

CH₂CO

Ketene

¹A₁

C_2v

731

CH₂CS

Thioketene

732

Be(OH)₂

Beryllium hydroxide

733

Be(OH)₂

Beryllium hydroxide

734

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

735

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

736

NH₂NO

Nitrosamide

¹A

C₁

737

H₂COO

Dioxymethyl radical

²A^'

C_s

738

H₂COO⁺

dioxymethyl cation

²A^'

C_s

739

HCOOH

Formic acid

¹A^'

C_s

740

HCOOH

Formic acid

741

H₂O₃

Hydrogen trioxide

¹A

C₂

742

HSSSH

trisulfane

¹A

C₂

743

HSSSH

trisulfane

¹A^'

C_s

744

NaOCH₃

Sodium methoxide

¹A₁

C_3v

745

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

746

BH₃CO

Borane carbonyl

¹A₁

C_3v

747

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

748

CH₂COH⁺

ketene, protonated

749

CH₂NOH

formaldoxime

¹A^'

C_s

750

CH₃NO

nitrosomethane

¹A^'

C_s

751

CHONH₂

formamide

¹A^'

Planar

752

CHONH₂

formamide

¹A

Non-Planar

753

CNOH₃

1,2-oxaziridine

¹A

C₁

754

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

755

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

756

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

757

CHSNH₂

thioformamide

758

NHCHSH

Methanimidothioic acid

759

C₂H₄O

Ethylene oxide

¹A₁

C_2v

760

C₂H₄O⁺

ethylene oxide cation

761

CH₃CHO

Acetaldehyde

¹A^'

C_s

762

CH₃CHO⁺

acetaldehyde cation

763

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

764

C₂H₄S

Thiirane

¹A₁

C_2v

765

CH₂CHSH

Ethenethiol

766

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

767

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

768

NH₂CHOH⁺

Formamide, O-protonated

769

CH₂(OH)₂

methanediol

¹A

C₂

770

CH₃SSH

Hydrogen methyl disulfide

771

HSCH₂SH

Methanedithiol

772

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

773

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

774

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

775

CH₃CH₂O

Ethoxy radical

²A^'

C_s

776

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

777

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

778

CH₃OCH₂

methoxymethyl radical

²A

C₁

779

NH₂CH₂OH

aminomethanol

780

CH₃CH₂OH

Ethanol

¹A^'

C_s

781

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

782

CH₃CH₂SH

ethanethiol

¹A^'

C_s

783

CH₃CH₂SH

ethanethiol

¹A

C₁

784

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

785

CH₃SCH₃⁺

dimethyl sulfide cation

786

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

787

CuF₂

Copper difluoride

²Π_g

D_∞h

788

CNF

iso cyanogen fluoride

¹Σ

C_∞v

789

BrCN

Cyanogen bromide

¹Σ

C_∞v

790

FBO

Boron monofluoride monoxide

791

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

792

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

793

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

794

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

795

BeBr₂

Beryllium bromide

796

CaBr₂

Calcium dibromide

797

FCO

Carbonyl fluoride

²A^'

C_s

798

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

799

ClCO

carbonyl monochloride

²A^'

C_s

800

BF₂

Boron difluoride radical

²A₁

C_2v

801

FNO

Nitrosyl fluoride

¹A^'

C_s

802

ClNO

Nitrosyl chloride

¹A^'

C_s

803

FNS

Thionitrosyl fluoride

¹A^'

C_s

804

FSN

Thiazyl fluoride

¹A^'

C_s

805

OPCl

Phosphorus oxychloride

806

CF₂

Difluoromethylene

¹A₁

D_∞h

807

CFCl

chlorofluoromethylene

¹A^'

C_s

808

SiF₂

Silicon difluoride

¹A₁

C_2v

809

SiF₂

Silicon difluoride

³B₁

C_2v

810

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

811

GeF₂

Germanium difluoride

¹A₁

C_2v

812

GeCl₂

Germanium dichloride

¹A₁

C_2v

813

CBr₂

dibromomethylene

¹A₁

C_2v

814

CBr₂

dibromomethylene

³B₁

C_2v

815

FOO⁺

Fluorine dioxide cation

816

OClO

Chlorine dioxide

²B₁

D_∞h

817

OClO^-

Chlorine dioxide anion

¹A^'

C_s

818

ClSO

Sulfur chloride oxide

²A^"

C_s

819

BrOO

Bromine dioxide

820

OBrO

Bromine dioxide radical

²B₁

C_2v

821

PF₂

Phosphorus difluoride

822

PF₂⁺

Phosphorus difluoride cation

823

FClO

chlorosyl fluoride

¹A^'

C_s

824

ClOF

Chlorine hypofluorite

¹A^'

C_s

825

SF₂

sulfur difluoride

¹A₁

C_2v

826

SF₂^-

sulfur difluoride anion

²A^'

C_s

827

SF₂^-

sulfur difluoride anion

²Π

D_∞h

828

SCl₂

Sulfur dichloride

¹A₁

C_2v

829

SeF₂

Selenium difluoride

830

SeCl₂

Selenium Dichloride

831

SBr₂

Sulfur dibromide

832

SeBr₂

Selenium dibromide

833

F₃^-

trifluoride anion

¹Σ_g

D_∞h

834

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

835

Br₃^-

tribromide anion

836

SFCl

Sulfur chloride fluoride

837

HCCF

Fluoroacetylene

¹Σ

C_∞v

838

HCCCl

Chloroacetylene

¹Σ

C_∞v

839

HCCBr

bromoacetylene

¹Σ

C_∞v

840

HFCO⁺

formyl fluoride cation

²A^'

C_s

841

CHCl₂

dichloromethyl radical

²B₁

C_2v

842

CHCl₂

dichloromethyl radical

²A^'

C_s

843

CHF₂

difluoromethyl radical

²A

C_s

844

CHF₂⁺

difluoromethyl cation

845

CHFCl

Chlorofluoromethyl radical

846

CHFCl⁺

Chlorofluoromethyl cation

847

CHCl₂⁺

dichloromethyl cation

848

CHBr₂

dibromomethyl radical

849

NHF₂

difluoramine

850

NHCl₂

dichloroamine

851

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

852

SiH₂F₂

difluorosilane

853

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

854

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

855

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

856

CH₂Br₂

dibromomethane

¹A₁

C_2v

857

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

858

CH₃MgBr

Methyl Magnesium Bromide

859

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

860

CH₂FOH

fluoromethanol

861

CH₃OCl

methyl hypochlorite

¹A^'

C_s

862

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

863

CHClCH₃

1-chloroethyl radical

²A

C₁

864

C₂H₅Br

Ethyl bromide

¹A^'

C_s

865

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

866

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

867

C₄

Carbon tetramer

³Σ_g

D_∞h

868

C₄

Carbon tetramer

869

C₄H₂

Diacetylene

¹Σ_g

D_∞h

870

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

871

C₄H₄

cyclobutadiene

¹A_g

D_2h

872

C₄H₄

Tetrahedrane

873

C₄H₆

1-Methylcyclopropene

¹A

C₁

874

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

875

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

876

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

877

C₄H₈

methylcyclopropane

¹A^'

C_s

878

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

879

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

880

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

881

Li₃N

trilithium nitride

¹A^'

D_3h

882

Li₃N

trilithium nitride

¹A₁

C_3v

883

C₂N₂

Cyanogen

¹Σ_g

D_∞h

884

As₄

Arsenic tetramer

¹A₁

T_d

885

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

886

H₂CNCN

cyanamide, methylene

887

HNCCNH

Ethenediimine

888

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

889

CH₃N₃

methyl azide

¹A^'

C_s

890

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

891

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

892

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

893

C₂H₅CN

ethyl cyanide

¹A^'

C_s

894

CH₅N₃

Guanidine

¹A

C₁

895

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

896

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

897

H₂NCHCHNH₂

diaminoethylene

898

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

899

CH₆N₃⁺

guanidinium

¹A₁

D₃

900

CH₇N₃

triaminomethane

901

C₄H₈

cyclobutane

¹A₁

D_2d

902

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

903

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

904

N(SiH₃)₃

trisilylamine

905

(CH₃)₃NH⁺

protonated trimethyl amine

906

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

907

C₃O

Tricarbon monoxide

¹Σ

C_∞v

908

ONNO

NO dimer

¹A_g

trans C2H

909

ONNO

NO dimer

¹A₁

cis C2V

910

S₂N₂

Disulfur dinitride

¹A_G

D_2h

911

CS₃^--

Carbonotrithioate

912

NO₃^-

nitrate anion

¹A₁^'

D_3h

913

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

914

SO₃

Sulfur trioxide

¹A₁^'

D_3h

915

SO₃^--

Sulfate dianion

916

SeO₃

selenium trioxide

¹A₁^'

D_3h

917

S₄

Sulfur tetramer

918

S₄

Sulfur tetramer

919

S₄

Sulfur tetramer

920

HNO₃

Nitric acid

¹A^'

C_s

921

HSO₃

Hydroxysulfonyl radical

²A

C₁

922

NH₂NO₂

nitramide

¹A^'

C_s

923

C₃H₂O

Propadienal

924

C₃H₂O

Propadienal

925

C₂H₂O₂

Ethanedial

¹A_g

C_2h

926

H₂CO₃

Carbonic acid

¹A₁

C_2v

927

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

928

H₂SO₃

Sulfurous acid

¹A^'

C_s

929

C₂H₃NO

Nitrosoethylene

930

CH₃NCO

methylisocyante

931

HOCH₂CN

cyanomethanol

932

CH₃NO₂

Methane, nitro-

¹A^'

C_s

933

NH₂COOH

Carbamic acid

¹A^'

C_s

934

NH₂COOH

Carbamic acid

¹A

C₁

935

H₃AlO₃

Aluminum hydroxide

936

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

937

CH₂CHCHO

Acrolein

¹A^'

C_s

938

CH₂CHCHO

Acrolein

939

NH₂CONH₂

Urea

¹A

C₂

940

NH₂CONH₂

Urea

¹A^'

C_s

941

NH₂CONH₂

Urea

¹A₁

C_2v

942

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

943

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

944

CH₃COCH₂

Acetonyl radical

²A^"

C_s

945

CH₂C(OH)NH₂

1-amino vinyl alchohol

946

CH₃C(OH)=NH

Ethaninidic acid

947

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

948

HCONHCH₃

N-methylformamide

¹A^'

CS cis

949

HCONHCH₃

N-methylformamide

¹A^'

CS trans

950

CH₃CSNH₂

Ethanethioamide

951

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

952

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

953

C₂H₅OO

ethylperoxy radical

²A^'

C_s

954

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

955

C₃H₅OH

Cyclopropanol

¹A

C₁

956

C₃H₆O

2-Propen-1-ol

¹A

C₁

957

C₃H₆O

Acetone enol

¹A^'

C_s

958

C₃H₆O

Oxetane

¹A₁

C_2v

959

C₃H₆O

Oxetane

¹A^'

C_s

960

CH₃CH₂CHO

Propanal

¹A^'

C_s

961

CH₃COCH₃

Acetone

¹A₁

C_2v

962

CH₃COCH₃^-

acetone anion

²A^'

C_s

963

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

964

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

965

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

966

C₃H₇OH

1-Propanol

967

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

968

Li₂F₂

Lithium fluoride dimer

969

FNO₂

Nitryl fluoride

¹A₁

C_2v

970

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

971

ClONO

chlorine nitrite

¹A^'

CS cis

972

CF₂O

Carbonic difluoride

¹A₁

C_2v

973

CF₂O⁺

Carbonic difluoride cation

974

Cl₂CS

Thiophosgene

¹A₁

C_2v

975

BF₃

Borane, trifluoro-

¹A^'

D_3h

976

BF₃⁺

boron trifluoride cation

²B₂

C_2v

977

BF₃⁺

boron trifluoride cation

978

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

979

BClF₂

Chlorodifluoroborane

980

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

981

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

982

BCl₃⁺

Boron Trichloride cation

983

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

984

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

985

BBr₃

Boron tribromide

¹A₁^'

D_3h

986

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

987

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

988

CF₂Cl

difluorochloromethyl radical

989

SiF₃

Silicon trifluoride radical

²A₁

C_3v

990

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

991

CFCl₂

dichlorofluoromethyl radical

992

CBr₃

tribromomethyl radical

993

FOOF

Perfluoroperoxide

¹A

C₂

994

ClO₂F

Chloryl fluoride

¹A^'

C_s

995

F₂SO

Thionyl Fluoride

¹A^'

C_s

996

ClOOCl

Dichlorine dioxide

¹A

C₂

997

SSCl₂

Thiothionyl chloride

998

NF₃

Nitrogen trifluoride

¹A₁

C_3v

999

NCl₃

nitrogen trichloride

¹A₁

C_3v

1000

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1001

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1002

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1003

SF₃

Sulfur trifluoride

²A^'

C_s

1004

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1005

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1006

HClO₃

Chloric Acid

¹A^'

C_s

1007

HClO₃

Chloric Acid

¹A

C₁

1008

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1009

SiHF₃

trifluorosilane

1010

CDCl₃

trichloromethane-d

¹A₁

C_3v

1011

CHCl₃

Chloroform

¹A₁

C_3v

1012

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1013

CHFClBr

fluorochlorobromomethane

¹A

C₁

1014

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1015

CHBr₂F

dibromofluoromethane

1016

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1017

AsF₃H⁺

Arsenic trifluoride, protonated

1018

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1019

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1020

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1021

CHBrCHBr

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

1022

CHBrCHBr

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

1023

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1024

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1025

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1026

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1027

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1028

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1029

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1030

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1031

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1032

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1033

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1034

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1035

CH₂CHCH₂F

Allyl Fluoride

1036

CH₂CHCH₂F

Allyl Fluoride

1037

CH₃CHCHF

trans-1-Fluoro-1-propene

1038

CH₂FCH₂OH

2-fluoroethanol

1039

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1040

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1041

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1042

CH₂FCH₂CH₃

1-Fluoropropane

1043

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1044

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1045

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1046

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1047

B₅H₉

pentaborane9

1048

C₅H₄

pentatetraene

1049

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1050

C₅H₆

Propellane

¹A₁

D_3h

1051

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1052

C₅H₈

1-pentyne

¹A^'

C_s

1053

C₅H₈

Bicyclo[1.1.1]pentane

1054

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1055

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1056

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1057

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1058

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1059

C₄H₄N

pyrrolide radical

²A₂

C_2v

1060

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1061

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1062

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1063

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1064

C₄H₅N

Pyrrole

¹A₁

C_2v

1065

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1066

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1067

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1068

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1069

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1070

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1071

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1072

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1073

B₂O₃

diboron trioxide

1074

B₂O₃

diboron trioxide

1075

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1076

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1077

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1078

HOONO₂

peroxy nitric acid

¹A

C₁

1079

HSO₄^-

bisulfate anion

¹A^'

C_s

1080

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1081

CHOCOOH

oxo acetic acid

¹A^'

C_s

1082

CHOOCHO

diformyl ether

1083

H₂SeO₄

Selenic acid

¹A

C₂

1084

C₃H₃NO

Isoxazole

¹A^'

C_s

1085

C₃H₃NO

Oxazole

¹A^'

C_s

1086

C₃H₃NS

Thiazole

1087

H₃PO₄

Phosphoric Acid

¹A

C₃

1088

C₄H₄O

Furan

¹A₁

C₂

1089

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1090

C₄H₄Se

selenophene

1091

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1092

HOCHCCHOH

allenediol

¹A

C₂

1093

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1094

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1095

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1096

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1097

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1098

CH₂CHSCHCH₂

Divinyl sulfide

1099

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1100

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1101

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1102

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1103

C₄H₁₀O

1-Butanol

¹A^'

C_s

1104

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1105

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1106

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1107

C₄H₉SH

1-Butanethiol

1108

ClONO₂

Chlorine nitrate

¹A^'

C_s

1109

BrONO₂

Bromine nitrate

¹A^'

C_s

1110

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1111

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1112

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1113

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1114

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1115

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1116

CCl₄

Carbon tetrachloride

¹A₁

T_d

1117

CBrCl₂F

bromodichlorofluoromethane

1118

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1119

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1120

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1121

CBr₂ClF

dibromochlorofluoromethane

1122

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1123

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1124

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1125

CBr₄

Carbon tetrabromide

¹A₁

T_d

1126

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1127

GeBr₄

Germanium tetrabromide

1128

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1129

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1130

SeF₄

Selenium tetrafluoride

1131

SCl₄

Sulfur tetrachloride

1132

HClO₄

perchloric acid

¹A

C_s

1133

CF₃OH

trifluoromethanol

¹A^'

C_s

1134

CH₂ClCCCl

1,3-dichloropropyne

1135

CHCl₂CCH

3,3-dichloropropyne

1136

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1137

CHCl₂CHO

dichloroacetaldehyde

1138

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1139

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1140

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1141

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1142

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1143

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1144

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1145

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1146

CH₂FCH₂CH₂F

1,3-difluoropropane

1147

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1148

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1149

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1150

C₂H₂N₂O

Furazan

1151

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1152

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1153

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1154

C₆H₅^-

phenyl anion

¹A₁

C_2v

1155

C₆H₆

Prismane

1156

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1157

C₆H₆

Benzene

¹A_1g

D_6h

1158

C₆H₆

Benzvalene

¹A₁

C_2v

1159

C₆H₆

Dewar Benzene

1160

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1161

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1162

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1163

C₆H₈

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

¹A^'

C_2h

1164

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1165

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1166

C₆H₁₂

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

¹A^'

C_s

1167

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1168

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1169

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1170

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1171

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1172

C₆H₁₂

hex-1-ene

¹A^'

C_s

1173

N₃P₃

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

1174

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1175

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1176

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1177

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1178

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1179

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1180

C₃H₂O₃

vinylene carbonate

1181

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1182

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1183

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1184

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1185

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1186

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1187

C₅H₆O

2H-Pyran

1188

C₅H₆O

2-methylfuran

¹A^'

C_s

1189

C₅H₆O

3-Methylfuran

¹A^'

C_s

1190

C₅H₆O

Pentadienal

1191

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1192

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1193

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1194

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1195

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1196

C₃H₇ONO

Propyl nitrite

¹A

C₁

1197

C₅H₈O

Cyclopentanone

¹A

C₂

1198

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1199

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1200

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1201

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1202

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1203

C₄F₂

difluorobutadiyne

1204

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1205

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1206

C₂ClF₃

Ethene, chlorotrifluoro-

1207

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1208

CFClCClF

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

¹A_G

C_2h

1209

CFClCFCl

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

¹A₁

C_2v

1210

C₂Br₄

tetrabromoethene

1211

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1212

SiF₅^-

silicon pentafluoride anion

1213

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1214

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1215

SF₅

Sulfur pentafluoride

²A₁

C_4v

1216

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1217

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1218

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1219

CHFClCHClF

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

¹A_G

C_i

1220

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1221

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1222

CHFClCHFCl

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

¹A

C₂

1223

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1224

CHCl₂CHCl₂

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

1225

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1226

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1227

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1228

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1229

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1230

C₄H₈O₂

Butanoic acid

¹A

C₁

1231

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1232

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1233

C₇H₁₄

cycloheptane

¹A

C₂

1234

CH(CN)₃

tricyanomethane

1235

HN=C=C(CN)₂

Dicyanoketenimine

1236

C₆H₁₅N

triethylamine

¹A

C₃

1237

C₅H₄O₂

furfural

¹A^'

OCCO cis

1238

C₅H₄O₂

furfural

¹A^'

OCCO trans

1239

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1240

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1241

C₅H₈O₂

Acetylacetone

¹A

C₂

1242

C₇H₁₀

Norbornene

1243

C₆H₁₂O

Oxepane

1244

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1245

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1246

F₂CCCF₂

tetrafluoroallene

1247

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1248

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1249

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1250

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1251

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1252

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1253

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1254

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1255

C₈H₆

Calicene

¹A₁

C_2v

1256

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1257

C₈H₆

Pentalene

¹A_g

C_2h

1258

C₈H₈

cubane

¹A_1G

O_h

1259

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1260

C₈H₁₆

cyclooctane

¹A₁

D_4d

1261

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1262

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1263

S₄N₄

Tetrasulfur tetranitride

1264

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1265

C₅H₉NO₂

Proline

¹A

C₁

1266

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1267

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1268

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1269

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1270

CF₂ClCF₂Cl

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

¹A_g

C_2h

1271

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1272

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1273

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1274

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1275

C₆H₄Cl₂

1,4-dichlorobenzene

1276

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1277

C₉H₈

Indene

¹A^'

C_s

1278

C₉H₈

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

¹A₁

D_2d

1279

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1280

C₉H₂₀

Nonane

¹A₁

C_2v

1281

C(CN)₄

tetracyanomethane

¹A₁

T_d

1282

C₅H₄N₄

purine

¹A

C_s

1283

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1284

CH₃COC₆H₅

acetophenone

¹A

C₁

1285

C₃Cl₃N₃

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

¹A₁^'

D_3h

1286

C₃F₆

hexafluoropropene

1287

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1288

C₈H₁₈O

1-Octanol

1289

C₁₀H₈

Azulene

¹A₁

C_2v

1290

C₁₀H₈

naphthalene

¹A_g

D_2h

1291

C₁₀H₁₀

bullvalene

1292

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1293

C₁₀H₂₂

Decane

¹A_G

C_2h

1294

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1295

C₄F₆

perfluorobutadiene

¹A

C₂

1296

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1297

C₁₂H₈

biphenylene

¹A_g

D_2h

1298

C₁₂H₁₀

Heptalene

¹A

C₂

1299

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1300

S₂F₁₀

disulphur decafluoride

1301

C₁₃H₁₀

Fluorene

1302

C₁₄H₁₄

Bibenzyl

¹A

C₂

1303

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1304

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1305

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1306

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1307

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1308

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH	Potassium hydride	kh
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	BH₂	boron dihydride	bh2
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃^-	boron trihydride anion	bh3-
48	AlH₃⁺	aluminum trihydride cation	alh3+
49	AlH₄^-	Aluminum tetrahydride anion	alh4-
50	C^-	Carbon atom anion	c-
51	Ti	Titanium atom	ti
52	Ti^-	Titanium atom anion	ti-
53	Ti⁺	Titanium atom cation	ti+
54	Sn	Tin atom	sn
55	Sn⁺	Tin cation	sn+
56	CH^-	methylidyne anion	ch-
57	CH⁺	Methylidyne cation	ch+
58	SiH₂^-	silicon dihydride anion	sih2-
59	SiH₂⁺	silicon dihydride cation	sih2+
60	SiH₃^-	Silyl anion	sih3-
61	CH₄⁺	Methane cation	ch4+
62	SiH₄⁺	Silane cation	sih4+
63	SnH₄	Stannane	snh4
64	N^-	Nitrogen atom anion	n-
65	P^-	Phosphorus atom anion	p-
66	P⁺	Phosphorus atom cation	p+
67	Sb	Antimony atom	sb
68	NH	Imidogen	nh
69	NH^-	Imidogen anion	nh-
70	NH⁺	imidogen cation	nh+
71	PH^-	phosphorus monohydride anion	ph-
72	PH⁺	phosphorus monohydride cation	ph+
73	SbH	Antimony monohydride	sbh
74	ND₂	Amidogen-d2	nd2
75	NH₂^-	amino anion	nh2-
76	PH₂	Phosphino radical	ph2
77	PH₂^-	Phosphino anion	ph2-
78	PH₂⁺	Phosphino cation	ph2+
79	AsH₂	Arsenic dihydride	ash2
80	ND₃	Ammonia-d3	nd3
81	SbH₃	Stibine	sbh3
82	O^-	Oxygen atom anion	o-
83	Cr	Chromium atom	cr
84	Te	Tellurium atom	te
85	Te⁺	Tellurium atom cation	te+
86	DO	Hydroxyl-d	od
87	DS	Mercapto-d	ds
88	TeH	Telluryl radical	teh
89	D₂O	Deuterium oxide	d2o
90	D₂S	Hydrogen sulfide-d2	d2s
91	H₂Te	Hydrogen Telluride	h2te
92	Mn	Manganese atom	mn
93	I	Iodine atom	iodine
94	I^-	Iodine atom anion	iodine-
95	I⁺	Iodine atom cation	iodine+
96	DF	Hydrofluoric acid-d	df
97	DCl	Hydrochloric acid-d	dcl
98	HI	Hydrogen iodide	hi
99	HI⁺	Hydrogen iodide cation	hi+
100	H₂F⁺	dihydrogen fluoride cation	h2f+
101	H₂I⁺	Iodonium	h2i+
102	Ne^-	Neon atom anion	ne-
103	Ar^-	Argon atom anion	ar-
104	Ar⁺	Argon atom cation	ar+
105	Fe	Iron atom	fe
106	Xe	Xenon atom	xe
107	NeH⁺	neon hydrogen cation	neh+
108	XeH⁺	Xenon, protonated	xeh+
109	Co	Cobalt atom	cobalt
110	Ni	Nickel atom	ni
111	Li₂^-	lithium diatomic anion	li2-
112	NaLi^-	lithium sodium anion	lina-
113	NaLi⁺	lithium sodium cation	lina+
114	LiK	Lithium Potassium	lik
115	NaK	Sodium Potassium	nak
116	NaK⁺	Sodium Potassium diatomic cation	nak+
117	K₂	Potassium diatomic	k2
118	Cu₂	Copper diatomic	cu2
119	Be₂^-	Beryllium diatomic anion	be2-
120	Be₂⁺	Beryllium diatomic cation	be2+
121	Mg₂^-	magnesium diatomic anion	mg2-
122	Mg₂⁺	magnesium diatomic cation	mg2+
123	B₂^-	Boron diatomic anion	b2-
124	Al₂	Aluminum diatomic	al2
125	Al₂^-	aluminum diatomic anion	al2-
126	Al₂⁺	aluminum diatomic cation	al2+
127	BC^-	boron monocarbide anion	bc-
128	BC⁺	boron monocarbide cation	bc+
129	C₂^-	carbon diatomic anion	c2-
130	SiC^-	silicon monocarbide anion	sic-
131	SiC⁺	silicon monocarbide cation	sic+
132	Si₂	Silicon diatomic	si2
133	Si₂^-	silcon diatomic anion	si2-
134	Si₂⁺	silcon diatomic cation	si2+
135	C₂H⁺	Ethynyl cation	c2h+
136	ZnCH₂	Zinc methylene	znch2
137	CCH₂	vinylidene	vinylidene
138	CuCH₃	monomethyl copper	cuch3
139	ZnCH₃	Zinc monomethyl	znch3
140	CH₃CH	methylmethylene	ch3ch
141	CH₂SiH₂	silaethylene	ch2sih2
142	C₂H₅⁺	Ethyl cation	c2h5+
143	CH₃SiH₃	methyl silane	ch3sih3
144	LiN⁺	Lithium Nitride cation	lin+
145	BeN^-	Beryllium mononitride anion	ben-
146	BN^-	boron nitride anion	bn-
147	AlN^-	aluminum mononitride anion	aln-
148	AlN⁺	aluminum mononitride cation	aln+
149	BN⁺	boron nitride cation	bn+
150	AlN	Aluminum nitride	aln
151	CN⁺	Cyano cation	cn+
152	CP	Carbon monophosphide	cp
153	CP^-	carbon monophosphide anion	cp-
154	CP⁺	carbon monophosphide cation	cp+
155	SiN	Silicon nitride	sin
156	SiN^-	silicon mononitride anion	sin-
157	SiN⁺	silicon mononitride cation	sin+
158	SiP^-	Silicon monophosphide anion	sip-
159	SiP⁺	Silicon monophosphide cation	sip+
160	TiN	Titanium mononitride	tin
161	PN^-	phosphorus nitride anion	pn-
162	PN⁺	phosphorus nitride cation	pn+
163	P₂^-	phosphorus diatomic anion	p2-
164	P₂⁺	phosphorus diatomic cation	p2+
165	SbN	Antimony nitride	sbn
166	As₂	Arsenic diatomic	as2
167	HNB	hydrogen nitrogen boron	hnb
168	HNC	hydrogen isocyanide	hnc
169	HCN^-	Hydrogen cyanide anion	hcn-
170	HCP	Phosphaethyne	hcp
171	NNH	Dinitrogen monohydride	nnh
172	HPO	Hydrogen phosphorus oxide	hpo
173	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
174	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
175	H₂CN⁺	hydrocyanonium cation	h2cn+
176	HCNH⁺	N-protonated HCN	hcnh+
177	P₂H₄	Diphosphine	p2h4
178	CH₃PH₂	Methyl phosphine	ch3ph2
179	CH₃NH₃⁺	protonated methylamine	ch3nh3+
180	LiO^-	lithium oxide anion	lio-
181	LiO⁺	lithium oxide cation	lio+
182	NaO^-	sodium oxide anion	nao-
183	NaO⁺	sodium oxide cation	nao+
184	KO	Potassium monoxide	ko
185	KO⁺	Potassium monoxide cation	ko+
186	CuO	Copper Monoxide	cuo
187	BeO^-	Beryllium monoxide anion	beo-
188	BeS	beryllium sulfide	bes
189	MgO	magnesium oxide	mgo
190	MgO^-	magnesium oxide anion	mgo-
191	MgO⁺	magnesium oxide cation	mgo+
192	MgS	magnesium sulfide	mgs
193	MgS^-	magnesium sulfide anion	mgs-
194	MgS⁺	magnesium sulfide cation	mgs+
195	ZnO	zinc monoxide	zno
196	ZnS	Zinc sulfide	zns
197	BeS^-	Beryllium monosulfide anion	bes-
198	BeS⁺	Beryllium monosulfide cation	bes+
199	BO^-	boron monoxide anion	bo-
200	AlO	Aluminum monoxide	alo
201	AlO^-	Aluminum monoxide anion	alo-
202	AlO⁺	aluminum monoxide cation	alo+
203	BS	boron sulfide	bs
204	BS^-	boron monosulfide anion	bs-
205	BS⁺	boron monosulfide cation	bs+
206	AlS	Aluminum sulfide	als
207	AlS^-	aluminum monosulfide anion	als-
208	AlS⁺	aluminum monosulfide cation	als+
209	BO⁺	boron monoxide cation	bo+
210	CS	carbon monosulfide	cs
211	CS^-	carbon monosulfide anion	cs-
212	CS⁺	carbon monosulfide cation	cs+
213	SiO^-	silicon monoxide anion	sio-
214	SiO⁺	silicon monoxide cation	sio+
215	SiS^-	silicon monosulfide anion	sis-
216	SiS⁺	silicon monosulfide cation	sis+
217	CSe^-	Carbon monoselenide anion	cse-
218	CSe⁺	Carbon monoselenide cation	cse+
219	NS⁺	nitrogen sulfide cation	ns+
220	PO^-	phosphorus monoxide anion	po-
221	PO⁺	phosphorus monoxide cation	po+
222	PS^-	phosphorus monosulfide anion	ps-
223	PS⁺	phosphorus monosulfide cation	ps+
224	AsO	Arsenic monoxide	aso
225	SO^-	sulfur monoxide anion	so-
226	S₂^-	sulfur diatomic anion	s2-
227	S₂⁺	sulfur diatomic cation	s2+
228	SeO^-	selenium monoxide anion	seo-
229	SeO⁺	selenium monoxide cation	seo+
230	SeS	Selenium monosulfide	ses
231	SeS^-	selenium monosulfide anion	ses-
232	SeS⁺	selenium monosulfide cation	ses+
233	TeO	Tellurium monoxide	teo
234	Se₂^-	selenium diatomic anion	se2-
235	Se₂⁺	selenium diatomic cation	se2+
236	Te₂	Tellurium diatomic	te2
237	NaOH	sodium hydroxide	naoh
238	KOH	Potassium hydroxide	koh
239	MgOH	magnesium hydroxide	mgoh
240	CaOH	Calcium monohydroxide	caoh
241	HCS	Thioformyl radical	hcs
242	HCS^-	Thioformyl anion	hcs-
243	HCS⁺	Thioformyl cation	hcs+
244	HNO^-	Nitrosyl hydride anion	hno-
245	HNS	Sulfur imide	hns
246	HO₂^-	Hydroperoxy anion	ho2-
247	CH₃O	Methoxy radical	ch3o
248	CH₃S	thiomethoxy	ch3s
249	CH₃SeH	Methane selenol	ch3seh
250	H₂ONH₃	Water Ammonia Dimer	h2onh3
251	LiCl^-	lithium chloride anion	licl-
252	LiCl⁺	lithium chloride cation	licl+
253	NaF^-	sodium fluoride anion	naf-
254	KF	Potassium Fluoride	kf
255	NaCl^-	sodium chloride anion	nacl-
256	NaCl⁺	sodium chloride cation	nacl+
257	KCl	Potassium Chloride	kcl
258	CuF	Copper monofluoride	cuf
259	LiBr^-	lithium bromide anion	libr-
260	LiBr⁺	lithium bromide cation	libr+
261	CuCl	Copper monochloride	cucl
262	NaBr	Sodium Bromide	nabr
263	NaBr^-	sodium bromide anion	nabr-
264	NaBr⁺	sodium bromide cation	nabr+
265	KBr	Potassium Bromide	kbr
266	LiI	Lithium Iodide	lii
267	NaI	Sodium Iodide	nai
268	KI	Potassium Iodide	ki
269	LiF^-	lithium fluoride anion	lif-
270	BeF	Beryllium monofluoride	bef
271	BeF⁺	Beryllium monofluoride cation	bef+
272	BeCl	beryllium monochloride	becl
273	MgF	Magnesium monofluoride	mgf
274	MgF^-	magnesium fluoride anion	mgf-
275	CaF	Calcium monofluoride	caf
276	MgCl	magnesium monochloride	mgcl
277	MgCl^-	magnesium monochloride anion	mgcl-
278	MgCl⁺	magnesium monochloride cation	mgcl+
279	CaCl	calcium monochloride	cacl
280	ZnF^-	Zinc monofluoride anion	znf-
281	ZnF⁺	Zinc monofluoride cation	znf+
282	ZnCl	Zinc monochloride	zncl
283	BeCl^-	beryllium monochloride anion	becl-
284	BeCl⁺	beryllium monochloride cation	becl+
285	BF^-	Boron monofluoride anion	bf-
286	BF⁺	Boron monofluoride cation	bf+
287	AlF^-	Aluminum monofluoride anion	alf-
288	AlF⁺	Aluminum monofluoride cation	alf+
289	BCl	boron monochloride	bcl
290	BCl^-	boron monochloride anion	bcl-
291	BCl⁺	boron monochloride cation	bcl+
292	AlCl^-	aluminum monochloride anion	alcl-
293	AlCl⁺	aluminum monochloride cation	alcl+
294	AlI	Aluminum monoiodide	ali
295	CF^-	carbon monofluoride anion	cf-
296	CF⁺	carbon monofluoride cation	cf+
297	CCl	carbon monochloride	ccl
298	CCl^-	carbon monochloride anion	ccl-
299	CCl⁺	carbon monochloride cation	ccl+
300	SiCl^-	silicon monochloride anion	sicl-
301	SiCl⁺	silicon monochloride cation	sicl+
302	NF	nitrogen fluoride	nf
303	NF^-	nitrogen monofluorine anion	nf-
304	NF⁺	nitrogen monofluoirde cation	nf+
305	NCl^-	nitrogen monochloride anion	ncl-
306	NCl⁺	nitrogen monochloride cation	ncl+
307	PF	phosphorus monofluoride	pf
308	PF^-	phosphorus monofluoride anion	pf-
309	PF⁺	phosphorus monofluoride cation	pf+
310	PCl	phosphorus chloride	pcl
311	PCl^-	phosphorus monochloride anion	pcl-
312	PCl⁺	phosphorus monochloride cation	pcl+
313	SbF	Antimony monofluoride	sbf
314	SbCl	Antimony monochloride	sbcl
315	FO^-	flourine oxide anion	fo-
316	FO⁺	fluorine monoxide cation	fo+
317	ClO^-	chlorine monoxide anion	clo-
318	SF^-	sulfur monofluoride anion	sf-
319	SCl^-	sulfur monochloride anion	scl-
320	IO	Iodine monoxide	io
321	ClF^-	clorine monofluoride anion	clf-
322	BrF^-	bromine fluoride anion	brf-
323	BrF⁺	bromine fluoride cation	brf+
324	BrCl^-	bromine chloride anion	brcl-
325	BrCl⁺	bromine chloride cation	brcl+
326	IF	Iodine monofluoride	if
327	ICl	Iodine monochloride	icl
328	IBr	Iodine monobromide	ibr
329	I₂	Iodine diatomic	i2
330	I₂⁺	Iodine diatomic cation	i2+
331	DOCl	Hypochlorous acid-d	docl
332	HOI	Hypoiodous acid	hoi
333	FHF	Hydrogen difluoride	fhf
334	NH₂F	monofluoroamine	nh2f
335	H₂F₂	Hydrogen fluoride dimer	h2f2
336	CH₃I	methyl iodide	ch3i
337	SiH₃I	Silyl Iodide	sih3i
338	C₃⁺	carbon trimer cation	c3+
339	C₃H₃	Propargyl radical	propargyl
340	C₃H₃^-	Propargyl anion	c3h3-
341	C₃H₃⁺	cyclopropenyl cation	cpr+
342	C₃H₃⁺	Propargyl cation	c3h3+
343	Zn(CH₃)₂	dimethyl zinc	dmz
344	SiH₂(CH₃)₂	dimethylsilane	dms
345	KCN	Potassium cyanide	kcn
346	CuCN	Copper cyanide	cucn
347	N₃^-	azide anion	n3-
348	HCNN	diazomethyl radical	hcnn
349	CH₂N₂	diazirine	ch2n2
350	CH₂NN	diazomethane	ch2nn
351	CH₃NC	methyl isocyanide	ch3nc
352	NHCHNH₂	aminomethanimine	cn2h4
353	C₂H₅N	Aziridine	c2h5n
354	CH₂CHNH₂	aminoethene	aminoethene
355	CH₂NCH₃	N-methylmethanimine	nmm
356	NH₂BHNH₂	diaminoborane	nh2bhnh2
357	CH₃NHCH₃	Dimethylamine	ch3nhch3
358	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
359	CNO^-	fulminate	cno-
360	NCO^-	cyanate	nco-
361	SCN	thiocyanato radical	scn
362	SCN^-	thiocyanide anion	scn-
363	BO₂	Boron dioxide	bo2
364	BO₂^-	Boron dioxide anion	bo2-
365	BO₂⁺	Boron dioxide cation	bo2+
366	N₂O⁺	Nitrous oxide cation	n2o+
367	CO₂^-	Carbon dioxide anion	co2-
368	OCS⁺	Carbonyl sulfide cation	cos+
369	SiO₂	silicon dioxide	sio2
370	CS₂⁺	Carbon disulfide cation	cs2+
371	SCTe	Carbon sulfide Telluride	scte
372	NO₂^-	Nitrogen dioxide anion	no2-
373	PO₂	Phosphorus dioxide	po2
374	PO₂^-	Phosphorus dioxide anion	po2-
375	PO₂⁺	Phosphorus dioxide cation	po2+
376	O₃^-	Ozone anion	o3-
377	O₃⁺	Ozone cation	o3+
378	SO₂^-	Sulfur dioxide anion	so2-
379	SO₂⁺	Sulfur dioxide cation	so2+
380	TeO₂	Tellurium Dioxide	teo2
381	CS₂H⁺	Carbon disulfide, protonated	cs2h+
382	HNCO	Isocyanic acid	hnco
383	HOCN	cyanic acid	hocn
384	HCO₂^-	formate anion	hco2-
385	HNNO	nitrosoazane	hnno
386	HOCO⁺	Hydrocarboxyl cation	hoco+
387	HNO₂	Nitrous acid	hno2
388	HNO₂⁺	nitrous acid cation	hno2+
389	CH₂CO⁺	Ketene cation	ch2co+
390	HCCOH	ethynol	hccoh
391	CH₂O₂	Dioxirane	diox
392	CH₂CHO	Vinyloxy radical	ch2cho
393	CH₃CO	Acetyl radical	ch3co
394	CH₃CO^-	Acetyl anion	ch3co-
395	CH₃CO⁺	acetyl cation	ch3co+
396	CH₂OOH	CH2OOH radical	ch2ooh
397	CH₃OO	methylperoxy radical	ch3oo
398	CH₃OO^-	methylperoxy anion	ch3oo-
399	CH₃OO⁺	methylperoxy cation	ch3oo+
400	CH₂CHOH	ethenol	ch2choh
401	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
402	CH₃OOH	Methyl peroxide	ch3ooh
403	H₂OH₂CO	water formaldehyde dimer	h2oh2co
404	CH₃OHH₂O	methanol water dimer	ch3ohh2o
405	H₂OCH₃OH	water methanol dimer	h2och3oh
406	ZnF₂	Zinc difluoride	znf2
407	FCN	Cyanogen fluoride	fcn
408	ClCN	chlorocyanogen	clcn
409	ICN	Cyanogen iodide	icn
410	MgCl₂	Magnesium dichloride	mgcl2
411	ZnCl₂	Zinc dichloride	zncl2
412	CaF₂	Calcium difluoride	caf2
413	BrNO	Nitrosyl bromide	brno
414	INO	Nitrosyl iodide	ino
415	CF₂^-	Difluoromethylene anion	cf2-
416	CF₂⁺	Difluoromethylene cation	cf2+
417	CCl₂	dichloromethylene	ccl2
418	CCl₂^-	dichloromethylene anion	ccl2-
419	CCl₂⁺	dichloromethylene cation	ccl2+
420	SiCl₂	Dichlorosilylene	sicl2
421	FOO	Dioxygen monofluoride radical	foo
422	ClOO	chloroperoxy radical	cloo
423	ClOO⁺	chloroperoxy cation	cloo+
424	OClO⁺	Chlorine dioxide cation	oclo+
425	ClS₂	Sulfur chloride	cls2
426	NF₂	Difluoroamino radical	nf2
427	NF₂⁺	Difluoroamino cation	nf2+
428	F₂O	Difluorine monoxide	f2o
429	SF₂⁺	sulfur difluoride cation	sf2+
430	Cl₂O	Dichlorine monoxide	cl2o
431	BrOCl	Bromine hypochlorite	brocl
432	BrOBr	Bromine oxide	brobr
433	I₃^-	triiodide	i3-
434	HCCF⁺	fluoroacetylene cation	hccf+
435	HFCO	formyl fluoride	hfco
436	COHCl	Formyl chloride	cohcl
437	COHBr	Formyl bromide	cohbr
438	BHF₂	Difluoroborane	bhf2
439	BHCl₂	Borane, dichloro-	bhcl2
440	HOClO	Chlorous acid	hoclo
441	CH₂FCl	fluorochloromethane	ch2fcl
442	CH₂FI	fluoroiodomethane	ch2fi
443	CH₂ClI	chloroiodomethane	ch2cli
444	CH₂BrI	bromoiodomethane	ch2bri
445	CH₂I₂	Diiodomethane	ch2i2
446	CH₂CHF⁺	fluoroethene cation	ch2chf+
447	C₂H₃Cl	Ethene, chloro-	ch2chcl
448	C₂H₃Br	vinyl bromide	c2h3br
449	C₂H₃I	Vinyl iodide	c2h3i
450	C₂H₅F	fluoroethane	c2h5f
451	CH₃CH₂Cl	Ethyl chloride	c2h5cl
452	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
453	C₂H₅I	Ethyl iodide	c2h5i
454	XeF₂	Xenon difluoride	xef2
455	C₄⁺	Carbon tetramer cation	c4+
456	C₂H₃CCH	1-Buten-3-yne	c2h3cch
457	H₂CCCCH₂	Butatriene	h2cccch2
458	C₄H₆	Cyclobutene	c822355
459	C₄H₆	Methylenecyclopropane	c6142730
460	CH₂CCHCH₃	1,2-Butadiene	butad12
461	CH₃CCCH₃	2-Butyne	c503173
462	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
463	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
464	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
465	B(CH₃)₃	trimethylborane	bme3
466	Al(CH₃)₃	trimethyl aluminum	tma
467	C(CH₃)₃	Tert-butyl radical	tbutyl
468	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
469	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
470	CH₃CH(CH₃)CH₃	Isobutane	isobutane
471	SiH(CH₃)₃	trimethylsilane	trimsi
472	C₂N₂⁺	Cyanogen cation	c2n2+
473	P₄	Phosphorus tetramer	p4
474	HCCCN	Cyanoacetylene	hcccn
475	C₃H₃N	acrylonitrile	ch2chcn
476	C₃H₇N	Cyclopropylamine	cpram
477	C₃H₇N	Azetidine	azet
478	C₂H₈N₂	Ethylenediamine	ethdiam
479	CH₃NHNHCH₃	dimethyl hydrazine	dmh
480	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
481	N(CH₃)₃	Trimethylamine	trimeam
482	As(CH₃)₃	trimethyl arsine	tmas
483	Li₂O₂	dilithium dioxide	li2o2
484	K₂O₂	dipotassium dioxide	k2o2
485	B₂O₂	Diboron dioxide	b2o2
486	CO₃^--	carbonate	co3--
487	NO₃	Nitrogen trioxide	no3
488	SO₃^-	Sulfur trioxide anion	so3-
489	SO₃⁺	Sulfur trioxide cation	so3+
490	TeO₃	Tellurium trioxide	teo3
491	HCO₃^-	bicarbonate anion	hco3-
492	C₂H₂CO	cyclopropenone	c2h2co
493	HCCCHO	2-propynal	hcccho
494	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
495	H₂CS₃	thiocarbonic acid	h2cs3
496	CH₃COO^-	acetate anion	ch3coo-
497	CH₃ONO	Methyl nitrite	ch3ono
498	H₃BO₃	Boric acid	h3bo3
499	C₃H₄O	2-Propyn-1-ol	c107197
500	C₃H₄O	allenol	c9000071

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

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

HI⁺

Hydrogen iodide cation

hi+

100

H₂F⁺

dihydrogen fluoride cation

h2f+

101

H₂I⁺

Iodonium

h2i+

102

Ne^-

Neon atom anion

ne-

103

Ar^-

Argon atom anion

ar-

104

Ar⁺

Argon atom cation

ar+

105

Iron atom

106

Xenon atom

107

NeH⁺

neon hydrogen cation

neh+

108

XeH⁺

Xenon, protonated

xeh+

109

Cobalt atom

cobalt

110

Nickel atom

111

Li₂^-

lithium diatomic anion

li2-

112

NaLi^-

lithium sodium anion

lina-

113

NaLi⁺

lithium sodium cation

lina+

114

LiK

Lithium Potassium

lik

115

NaK

Sodium Potassium

nak

116

NaK⁺

Sodium Potassium diatomic cation

nak+

117

K₂

Potassium diatomic

118

Cu₂

Copper diatomic

cu2

119

Be₂^-

Beryllium diatomic anion

be2-

120

Be₂⁺

Beryllium diatomic cation

be2+

121

Mg₂^-

magnesium diatomic anion

mg2-

122

Mg₂⁺

magnesium diatomic cation

mg2+

123

B₂^-

Boron diatomic anion

b2-

124

Al₂

Aluminum diatomic

al2

125

Al₂^-

aluminum diatomic anion

al2-

126

Al₂⁺

aluminum diatomic cation

al2+

127

BC^-

boron monocarbide anion

bc-

128

BC⁺

boron monocarbide cation

bc+

129

C₂^-

carbon diatomic anion

c2-

130

SiC^-

silicon monocarbide anion

sic-

131

SiC⁺

silicon monocarbide cation

sic+

132

Si₂

Silicon diatomic

si2

133

Si₂^-

silcon diatomic anion

si2-

134

Si₂⁺

silcon diatomic cation

si2+

135

C₂H⁺

Ethynyl cation

c2h+

136

ZnCH₂

Zinc methylene

znch2

137

CCH₂

vinylidene

138

CuCH₃

monomethyl copper

cuch3

139

ZnCH₃

Zinc monomethyl

znch3

140

CH₃CH

methylmethylene

ch3ch

141

CH₂SiH₂

silaethylene

ch2sih2

142

C₂H₅⁺

Ethyl cation

c2h5+

143

CH₃SiH₃

methyl silane

ch3sih3

144

LiN⁺

Lithium Nitride cation

lin+

145

BeN^-

Beryllium mononitride anion

ben-

146

BN^-

boron nitride anion

bn-

147

AlN^-

aluminum mononitride anion

aln-

148

AlN⁺

aluminum mononitride cation

aln+

149

BN⁺

boron nitride cation

bn+

150

AlN

Aluminum nitride

aln

151

CN⁺

Cyano cation

cn+

152

Carbon monophosphide

153

CP^-

carbon monophosphide anion

cp-

154

CP⁺

carbon monophosphide cation

cp+

155

SiN

Silicon nitride

sin

156

SiN^-

silicon mononitride anion

sin-

157

SiN⁺

silicon mononitride cation

sin+

158

SiP^-

Silicon monophosphide anion

sip-

159

SiP⁺

Silicon monophosphide cation

sip+

160

TiN

Titanium mononitride

tin

161

PN^-

phosphorus nitride anion

pn-

162

PN⁺

phosphorus nitride cation

pn+

163

P₂^-

phosphorus diatomic anion

p2-

164

P₂⁺

phosphorus diatomic cation

p2+

165

SbN

Antimony nitride

sbn

166

As₂

Arsenic diatomic

as2

167

HNB

hydrogen nitrogen boron

hnb

168

HNC

hydrogen isocyanide

hnc

169

HCN^-

Hydrogen cyanide anion

hcn-

170

HCP

Phosphaethyne

hcp

171

NNH

Dinitrogen monohydride

nnh

172

HPO

Hydrogen phosphorus oxide

hpo

173

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

174

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

175

H₂CN⁺

hydrocyanonium cation

h2cn+

176

HCNH⁺

N-protonated HCN

hcnh+

177

P₂H₄

Diphosphine

p2h4

178

CH₃PH₂

Methyl phosphine

ch3ph2

179

CH₃NH₃⁺

protonated methylamine

ch3nh3+

180

LiO^-

lithium oxide anion

lio-

181

LiO⁺

lithium oxide cation

lio+

182

NaO^-

sodium oxide anion

nao-

183

NaO⁺

sodium oxide cation

nao+

184

Potassium monoxide

185

KO⁺

Potassium monoxide cation

ko+

186

CuO

Copper Monoxide

cuo

187

BeO^-

Beryllium monoxide anion

beo-

188

BeS

beryllium sulfide

bes

189

MgO

magnesium oxide

mgo

190

MgO^-

magnesium oxide anion

mgo-

191

MgO⁺

magnesium oxide cation

mgo+

192

MgS

magnesium sulfide

mgs

193

MgS^-

magnesium sulfide anion

mgs-

194

MgS⁺

magnesium sulfide cation

mgs+

195

ZnO

zinc monoxide

zno

196

ZnS

Zinc sulfide

zns

197

BeS^-

Beryllium monosulfide anion

bes-

198

BeS⁺

Beryllium monosulfide cation

bes+

199

BO^-

boron monoxide anion

bo-

200

AlO

Aluminum monoxide

alo

201

AlO^-

Aluminum monoxide anion

alo-

202

AlO⁺

aluminum monoxide cation

alo+

203

boron sulfide

204

BS^-

boron monosulfide anion

bs-

205

BS⁺

boron monosulfide cation

bs+

206

AlS

Aluminum sulfide

als

207

AlS^-

aluminum monosulfide anion

als-

208

AlS⁺

aluminum monosulfide cation

als+

209

BO⁺

boron monoxide cation

bo+

210

carbon monosulfide

211

CS^-

carbon monosulfide anion

cs-

212

CS⁺

carbon monosulfide cation

cs+

213

SiO^-

silicon monoxide anion

sio-

214

SiO⁺

silicon monoxide cation

sio+

215

SiS^-

silicon monosulfide anion

sis-

216

SiS⁺

silicon monosulfide cation

sis+

217

CSe^-

Carbon monoselenide anion

cse-

218

CSe⁺

Carbon monoselenide cation

cse+

219

NS⁺

nitrogen sulfide cation

ns+

220

PO^-

phosphorus monoxide anion

po-

221

PO⁺

phosphorus monoxide cation

po+

222

PS^-

phosphorus monosulfide anion

ps-

223

PS⁺

phosphorus monosulfide cation

ps+

224

AsO

Arsenic monoxide

aso

225

SO^-

sulfur monoxide anion

so-

226

S₂^-

sulfur diatomic anion

s2-

227

S₂⁺

sulfur diatomic cation

s2+

228

SeO^-

selenium monoxide anion

seo-

229

SeO⁺

selenium monoxide cation

seo+

230

SeS

Selenium monosulfide

ses

231

SeS^-

selenium monosulfide anion

ses-

232

SeS⁺

selenium monosulfide cation

ses+

233

TeO

Tellurium monoxide

teo

234

Se₂^-

selenium diatomic anion

se2-

235

Se₂⁺

selenium diatomic cation

se2+

236

Te₂

Tellurium diatomic

te2

237

NaOH

sodium hydroxide

naoh

238

KOH

Potassium hydroxide

koh

239

MgOH

magnesium hydroxide

mgoh

240

CaOH

Calcium monohydroxide

caoh

241

HCS

Thioformyl radical

hcs

242

HCS^-

Thioformyl anion

hcs-

243

HCS⁺

Thioformyl cation

hcs+

244

HNO^-

Nitrosyl hydride anion

hno-

245

HNS

Sulfur imide

hns

246

HO₂^-

Hydroperoxy anion

ho2-

247

CH₃O

Methoxy radical

ch3o

248

CH₃S

thiomethoxy

ch3s

249

CH₃SeH

Methane selenol

ch3seh

250

H₂ONH₃

Water Ammonia Dimer

h2onh3

251

LiCl^-

lithium chloride anion

licl-

252

LiCl⁺

lithium chloride cation

licl+

253

NaF^-

sodium fluoride anion

naf-

254

Potassium Fluoride

255

NaCl^-

sodium chloride anion

nacl-

256

NaCl⁺

sodium chloride cation

nacl+

257

KCl

Potassium Chloride

kcl

258

CuF

Copper monofluoride

cuf

259

LiBr^-

lithium bromide anion

libr-

260

LiBr⁺

lithium bromide cation

libr+

261

CuCl

Copper monochloride

cucl

262

NaBr

Sodium Bromide

nabr

263

NaBr^-

sodium bromide anion

nabr-

264

NaBr⁺

sodium bromide cation

nabr+

265

KBr

Potassium Bromide

kbr

266

LiI

Lithium Iodide

lii

267

NaI

Sodium Iodide

nai

268

Potassium Iodide

269

LiF^-

lithium fluoride anion

lif-

270

BeF

Beryllium monofluoride

bef

271

BeF⁺

Beryllium monofluoride cation

bef+

272

BeCl

beryllium monochloride

becl

273

MgF

Magnesium monofluoride

mgf

274

MgF^-

magnesium fluoride anion

mgf-

275

CaF

Calcium monofluoride

caf

276

MgCl

magnesium monochloride

mgcl

277

MgCl^-

magnesium monochloride anion

mgcl-

278

MgCl⁺

magnesium monochloride cation

mgcl+

279

CaCl

calcium monochloride

cacl

280

ZnF^-

Zinc monofluoride anion

znf-

281

ZnF⁺

Zinc monofluoride cation

znf+

282

ZnCl

Zinc monochloride

zncl

283

BeCl^-

beryllium monochloride anion

becl-

284

BeCl⁺

beryllium monochloride cation

becl+

285

BF^-

Boron monofluoride anion

bf-

286

BF⁺

Boron monofluoride cation

bf+

287

AlF^-

Aluminum monofluoride anion

alf-

288

AlF⁺

Aluminum monofluoride cation

alf+

289

BCl

boron monochloride

bcl

290

BCl^-

boron monochloride anion

bcl-

291

BCl⁺

boron monochloride cation

bcl+

292

AlCl^-

aluminum monochloride anion

alcl-

293

AlCl⁺

aluminum monochloride cation

alcl+

294

AlI

Aluminum monoiodide

ali

295

CF^-

carbon monofluoride anion

cf-

296

CF⁺

carbon monofluoride cation

cf+

297

CCl

carbon monochloride

ccl

298

CCl^-

carbon monochloride anion

ccl-

299

CCl⁺

carbon monochloride cation

ccl+

300

SiCl^-

silicon monochloride anion

sicl-

301

SiCl⁺

silicon monochloride cation

sicl+

302

nitrogen fluoride

303

NF^-

nitrogen monofluorine anion

nf-

304

NF⁺

nitrogen monofluoirde cation

nf+

305

NCl^-

nitrogen monochloride anion

ncl-

306

NCl⁺

nitrogen monochloride cation

ncl+

307

phosphorus monofluoride

308

PF^-

phosphorus monofluoride anion

pf-

309

PF⁺

phosphorus monofluoride cation

pf+

310

PCl

phosphorus chloride

pcl

311

PCl^-

phosphorus monochloride anion

pcl-

312

PCl⁺

phosphorus monochloride cation

pcl+

313

SbF

Antimony monofluoride

sbf

314

SbCl

Antimony monochloride

sbcl

315

FO^-

flourine oxide anion

fo-

316

FO⁺

fluorine monoxide cation

fo+

317

ClO^-

chlorine monoxide anion

clo-

318

SF^-

sulfur monofluoride anion

sf-

319

SCl^-

sulfur monochloride anion

scl-

320

Iodine monoxide

321

ClF^-

clorine monofluoride anion

clf-

322

BrF^-

bromine fluoride anion

brf-

323

BrF⁺

bromine fluoride cation

brf+

324

BrCl^-

bromine chloride anion

brcl-

325

BrCl⁺

bromine chloride cation

brcl+

326

Iodine monofluoride

327

ICl

Iodine monochloride

icl

328

IBr

Iodine monobromide

ibr

329

I₂

Iodine diatomic

330

I₂⁺

Iodine diatomic cation

i2+

331

DOCl

Hypochlorous acid-d

docl

332

HOI

Hypoiodous acid

hoi

333

FHF

Hydrogen difluoride

fhf

334

NH₂F

monofluoroamine

nh2f

335

H₂F₂

Hydrogen fluoride dimer

h2f2

336

CH₃I

methyl iodide

ch3i

337

SiH₃I

Silyl Iodide

sih3i

338

C₃⁺

carbon trimer cation

c3+

339

C₃H₃

Propargyl radical

propargyl

340

C₃H₃^-

Propargyl anion

c3h3-

341

C₃H₃⁺

cyclopropenyl cation

cpr+

342

C₃H₃⁺

Propargyl cation

c3h3+

343

Zn(CH₃)₂

dimethyl zinc

dmz

344

SiH₂(CH₃)₂

dimethylsilane

dms

345

KCN

Potassium cyanide

kcn

346

CuCN

Copper cyanide

cucn

347

N₃^-

azide anion

n3-

348

HCNN

diazomethyl radical

hcnn

349

CH₂N₂

diazirine

ch2n2

350

CH₂NN

diazomethane

ch2nn

351

CH₃NC

methyl isocyanide

ch3nc

352

NHCHNH₂

aminomethanimine

cn2h4

353

C₂H₅N

Aziridine

c2h5n

354

CH₂CHNH₂

aminoethene

355

CH₂NCH₃

N-methylmethanimine

nmm

356

NH₂BHNH₂

diaminoborane

nh2bhnh2

357

CH₃NHCH₃

Dimethylamine

ch3nhch3

358

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

359

CNO^-

fulminate

cno-

360

NCO^-

cyanate

nco-

361

SCN

thiocyanato radical

scn

362

SCN^-

thiocyanide anion

scn-

363

BO₂

Boron dioxide

bo2

364

BO₂^-

Boron dioxide anion

bo2-

365

BO₂⁺

Boron dioxide cation

bo2+

366

N₂O⁺

Nitrous oxide cation

n2o+

367

CO₂^-

Carbon dioxide anion

co2-

368

OCS⁺

Carbonyl sulfide cation

cos+

369

SiO₂

silicon dioxide

sio2

370

CS₂⁺

Carbon disulfide cation

cs2+

371

SCTe

Carbon sulfide Telluride

scte

372

NO₂^-

Nitrogen dioxide anion

no2-

373

PO₂

Phosphorus dioxide

po2

374

PO₂^-

Phosphorus dioxide anion

po2-

375

PO₂⁺

Phosphorus dioxide cation

po2+

376

O₃^-

Ozone anion

o3-

377

O₃⁺

Ozone cation

o3+

378

SO₂^-

Sulfur dioxide anion

so2-

379

SO₂⁺

Sulfur dioxide cation

so2+

380

TeO₂

Tellurium Dioxide

teo2

381

CS₂H⁺

Carbon disulfide, protonated

cs2h+

382

HNCO

Isocyanic acid

hnco

383

HOCN

cyanic acid

hocn

384

HCO₂^-

formate anion

hco2-

385

HNNO

nitrosoazane

hnno

386

HOCO⁺

Hydrocarboxyl cation

hoco+

387

HNO₂

Nitrous acid

hno2

388

HNO₂⁺

nitrous acid cation

hno2+

389

CH₂CO⁺

Ketene cation

ch2co+

390

HCCOH

ethynol

hccoh

391

CH₂O₂

Dioxirane

diox

392

CH₂CHO

Vinyloxy radical

ch2cho

393

CH₃CO

Acetyl radical

ch3co

394

CH₃CO^-

Acetyl anion

ch3co-

395

CH₃CO⁺

acetyl cation

ch3co+

396

CH₂OOH

CH2OOH radical

ch2ooh

397

CH₃OO

methylperoxy radical

ch3oo

398

CH₃OO^-

methylperoxy anion

ch3oo-

399

CH₃OO⁺

methylperoxy cation

ch3oo+

400

CH₂CHOH

ethenol

ch2choh

401

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

402

CH₃OOH

Methyl peroxide

ch3ooh

403

H₂OH₂CO

water formaldehyde dimer

h2oh2co

404

CH₃OHH₂O

methanol water dimer

ch3ohh2o

405

H₂OCH₃OH

water methanol dimer

h2och3oh

406

ZnF₂

Zinc difluoride

znf2

407

FCN

Cyanogen fluoride

fcn

408

ClCN

chlorocyanogen

clcn

409

ICN

Cyanogen iodide

icn

410

MgCl₂

Magnesium dichloride

mgcl2

411

ZnCl₂

Zinc dichloride

zncl2

412

CaF₂

Calcium difluoride

caf2

413

BrNO

Nitrosyl bromide

brno

414

INO

Nitrosyl iodide

ino

415

CF₂^-

Difluoromethylene anion

cf2-

416

CF₂⁺

Difluoromethylene cation

cf2+

417

CCl₂

dichloromethylene

ccl2

418

CCl₂^-

dichloromethylene anion

ccl2-

419

CCl₂⁺

dichloromethylene cation

ccl2+

420

SiCl₂

Dichlorosilylene

sicl2

421

FOO

Dioxygen monofluoride radical

foo

422

ClOO

chloroperoxy radical

cloo

423

ClOO⁺

chloroperoxy cation

cloo+

424

OClO⁺

Chlorine dioxide cation

oclo+

425

ClS₂

Sulfur chloride

cls2

426

NF₂

Difluoroamino radical

nf2

427

NF₂⁺

Difluoroamino cation

nf2+

428

F₂O

Difluorine monoxide

f2o

429

SF₂⁺

sulfur difluoride cation

sf2+

430

Cl₂O

Dichlorine monoxide

cl2o

431

BrOCl

Bromine hypochlorite

brocl

432

BrOBr

Bromine oxide

brobr

433

I₃^-

triiodide

i3-

434

HCCF⁺

fluoroacetylene cation

hccf+

435

HFCO

formyl fluoride

hfco

436

COHCl

Formyl chloride

cohcl

437

COHBr

Formyl bromide

cohbr

438

BHF₂

Difluoroborane

bhf2

439

BHCl₂

Borane, dichloro-

bhcl2

440

HOClO

Chlorous acid

hoclo

441

CH₂FCl

fluorochloromethane

ch2fcl

442

CH₂FI

fluoroiodomethane

ch2fi

443

CH₂ClI

chloroiodomethane

ch2cli

444

CH₂BrI

bromoiodomethane

ch2bri

445

CH₂I₂

Diiodomethane

ch2i2

446

CH₂CHF⁺

fluoroethene cation

ch2chf+

447

C₂H₃Cl

Ethene, chloro-

ch2chcl

448

C₂H₃Br

vinyl bromide

c2h3br

449

C₂H₃I

Vinyl iodide

c2h3i

450

C₂H₅F

fluoroethane

c2h5f

451

CH₃CH₂Cl

Ethyl chloride

c2h5cl

452

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

453

C₂H₅I

Ethyl iodide

c2h5i

454

XeF₂

Xenon difluoride

xef2

455

C₄⁺

Carbon tetramer cation

c4+

456

C₂H₃CCH

1-Buten-3-yne

c2h3cch

457

H₂CCCCH₂

Butatriene

h2cccch2

458

C₄H₆

Cyclobutene

c822355

459

C₄H₆

Methylenecyclopropane

c6142730

460

CH₂CCHCH₃

1,2-Butadiene

butad12

461

CH₃CCCH₃

2-Butyne

c503173

462

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

463

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

464

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

465

B(CH₃)₃

trimethylborane

bme3

466

Al(CH₃)₃

trimethyl aluminum

tma

467

C(CH₃)₃

Tert-butyl radical

tbutyl

468

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

469

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

470

CH₃CH(CH₃)CH₃

Isobutane

isobutane

471

SiH(CH₃)₃

trimethylsilane

trimsi

472

C₂N₂⁺

Cyanogen cation

c2n2+

473

P₄

Phosphorus tetramer

474

HCCCN

Cyanoacetylene

hcccn

475

C₃H₃N

acrylonitrile

ch2chcn

476

C₃H₇N

Cyclopropylamine

cpram

477

C₃H₇N

Azetidine

azet

478

C₂H₈N₂

Ethylenediamine

ethdiam

479

CH₃NHNHCH₃

dimethyl hydrazine

dmh

480

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

481

N(CH₃)₃

Trimethylamine

trimeam

482

As(CH₃)₃

trimethyl arsine

tmas

483

Li₂O₂

dilithium dioxide

li2o2

484

K₂O₂

dipotassium dioxide

k2o2

485

B₂O₂

Diboron dioxide

b2o2

486

CO₃^--

carbonate

co3--

487

NO₃

Nitrogen trioxide

no3

488

SO₃^-

Sulfur trioxide anion

so3-

489

SO₃⁺

Sulfur trioxide cation

so3+

490

TeO₃

Tellurium trioxide

teo3

491

HCO₃^-

bicarbonate anion

hco3-

492

C₂H₂CO

cyclopropenone

c2h2co

493

HCCCHO

2-propynal

hcccho

494

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

495

H₂CS₃

thiocarbonic acid

h2cs3

496

CH₃COO^-

acetate anion

ch3coo-

497

CH₃ONO

Methyl nitrite

ch3ono

498

H₃BO₃

Boric acid

h3bo3

499

C₃H₄O

2-Propyn-1-ol

c107197

500

C₃H₄O

allenol

c9000071

501

C₃H₄O

Cyclopropanone

cpone

502

C₃H₄O

Methylketene

c6004440

503

NH₂CONH₂⁺

Urea cation

urea+

504

NH₂CSNH₂

Thiourea

thiourea

505

C₂H₄O₂

1,3-dioxetane

c2h4o2

506

CH₃COOH

Acetic acid

ch3cooh

507

CH₃OCHO

methyl formate

ch3ocho

508

CHOCH₂OH

hydroxy acetaldehyde

haa

509

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

510

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

511

HCOOHH₂O

Formic acid water dimer

hcoohh2o

512

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

513

CH₃CONH₂

Acetamide

acetamide

514

C₃H₆O

Propylene oxide

prox

515

C₃H₆S

Thietane

thietane

516

C₃H₆S

Thiirane, methyl-

methiirane

517

C₂H₆O₂

1,2-Ethanediol

ethdiol

518

CH₃OOCH₃

dimethylperoxide

dmp

519

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

520

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

521

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

522

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

523

C₃H₇SH

1-Propanethiol

prsh

524

CH₃CHSHCH₃

2-Propanethiol

isoprsh

525

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

526

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

527

Na₂F₂

Sodium Fluoride Dimer

na2f2

528

Na₂Cl₂

Disodium dichloride

na2cl2

529

C₂F₂

difluoroacetylene

c2f2

530

C₂Cl₂

dichloroacetylene

c2cl2

531

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

532

ClNO₂

Nitryl chloride

clno2

533

BrONO

Bromine nitrite

brono

534

N₂F₂

(Z)-Difluorodiazene

n2f2_z

535

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

536

COFCl

Carbonic chloride fluoride

cofcl

537

CCl₂O

Phosgene

cl2co

538

COBr₂

Carbonic dibromide

cobr2

539

BF₃^-

Borane, trifluoro- anion

bf3-

540

AlF₂Cl

Aluminum chloride difluoride

alclf2

541

AlFCl₂

Aluminum dichloride fluoride

alcl2f

542

AlCl₃

Aluminum trichloride

alcl3

543

AlBr₃

Aluminum Bromide

albr3

544

ClO₃

Chlorine trioxide

clo3

545

ClO₃^-

chlorate anion

clo3-

546

BrO₃^-

Bromate anion

bro3-

547

CF₃

Trifluoromethyl radical

cf3

548

CCl₃

Trichloromethyl radical

ccl3

549

CCl₃^-

Trichloromethyl anion

ccl3-

550

CCl₃⁺

Trichloromethyl cation

ccl3+

551

SiCl₃

trichlorosilyl radical

sicl3

552

SiCl₃⁺

trichlorosilyl cation

sicl3+

553

FSSF

Difluorodisulfane

fssf

554

S₂F₂

Thio-thionyl fluoride

s2f2

555

SOCl₂

thionyl chloride

socl2

556

SeOCl₂

selenium oxychloride

seocl2

557

NF₃^-

Nitrogen trifluoride anion

nf3-

558

NF₃⁺

Nitrogen trifluoride cation

nf3+

559

PF₃

Phosphorus trifluoride

pf3

560

AsF₃

Arsenic trifluoride

asf3

561

PCl₃

Phosphorus trichloride

pcl3

562

SbF₃

Antimony Trifluoride

sbf3

563

SbCl₃

Antimony Trichloride

sbcl3

564

AsBr₃

Arsenic tribromide

asbr3

565

NI₃

Nitrogen triiodide

ni3

566

PI₃

Phosphorus triiodide

pi3

567

ClSSCl

Disulfur dichloride

s2cl2

568

BrF₃

Bromine trifluoride

brf3

569

IF₃

iodone trifluoride

if3

570

CHF₂Cl

difluorochloromethane

chf2cl

571

CHFCl₂

fluorodichloromethane

chfcl2

572

SiHCl₃

Trichlorosilane

sihcl3

573

CHF₂I

difluoroiodomethane

chf2i

574

CHFClI

fluorochloroiodomethane

chfcli

575

CHCl₂I

dichloroiodomethane

chcl2i

576

CHClBr₂

Methane, dibromochloro-

chclbr2

577

CHBr₃

bromoform

chbr3

578

CHI₃

Iodoform

chi3

579

C₂H₂F₂

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

c2h2f2e

580

C₂H₂F₂

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

c2h2f2z

581

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

582

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

583

CHClCHCl

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

chclchcle

584

CHClCHCl

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

chclchclz

585

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

586

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

587

CH₃COF

Acetyl fluoride

ch3cof

588

CH₃COCl

Acetyl Chloride

ch3cocl

589

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

590

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

591

CH₂CFCH₃

2-fluoropropene

2fpro

592

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

593

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

594

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

595

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

596

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

597

C₅H₅^-

cylopentadienyl anion

c5h5-

598

C₅H₆

1,3-Cyclopentadiene

c542927

599

C₅H₆

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

c78808

600

C₅H₆

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

c2004695

601

C₅H₆

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

c1574409

602

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

603

C₅H₆

Cyclopropylacetylene

c6746947

604

C₅H₇

1,3-pentadienyl radical

pdyl

605

C₅H₇

cyclopentenyl radical

cpyl

606

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

607

C₅H₈

1,2-Pentadiene

c591957

608

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

609

C₅H₈

1,3-Pentadiene, (E)-

c2004708

610

C₅H₈

1,4-Pentadiene

c591935

611

C₅H₈

2,3-Pentadiene

c591968

612

C₅H₈

Cyclobutane, methylene-

c1120565

613

C₅H₈

Cyclopentene

c142290

614

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

615

C₅H₁₀

1-Butene, 2-methyl-

c563462

616

C₅H₁₀

2-Butene, 2-methyl-

c513359

617

C₅H₁₀

2-Pentene, (E)-

c646048

618

C₅H₁₀

2-Pentene, (Z)-

c627203

619

C₅H₁₀

Cyclopentane

c287923

620

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

621

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

622

C₅H₁₂

Butane, 2-methyl-

buta2

623

C₅H₁₂

Pentane

pentane

624

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

625

Si(CH₃)₄

tetramethylsilane

tms

626

N₂O₃

Dinitrogen trioxide

n2o3

627

C₃H₂N₂

Malononitrile

c3h2n2

628

C₂H₃N₃

1H-1,2,4-Triazole

c288880

629

C₃H₄N₂

1H-Pyrazole

1hpyraz

630

C₄H₅N

(E)-2-Butenenitrile

c627269

631

C₄H₅N

(Z)-2-Butenenitrile

c1190767

632

C₄H₅N

2H-pyrrole

pyrrole2

633

C₄H₅N

3H-pyrrole

pyrrole3

634

C₄H₅N

Cyclopropanecarbonitrile

c5500210

635

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

636

C₃H₆N₂

3-Aminopropionitrile

c151188

637

C₅H₈

Bicyclo[2.1.0]pentane

c185944

638

C₅H₈

Spiropentane

c157404

639

C₄H₉N

Cyclobutylamine

cbam

640

C₄H₉N

Pyrrolidine

pyrrolidine

641

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

642

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

643

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

644

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

645

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

646

C₃O₂⁺

Carbon suboxide cation

c3o2+

647

CaCO₃

Calcium Carbonate

caco3

648

PO₄^---

phosphate

po4---

649

SO₄^--

sulfate

so4--

650

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

651

H₂SO₄

Sulfuric acid

h2so4

652

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

653

CH₃NO₃

Methyl nitrate

ch3no3

654

C₄H₄O⁺

Furan cation

furan+

655

C₄H₄S

Thiophene

furans

656

C₃H₄O₂

β–Propiolactone

beta

657

C₃H₄O₂

2-Propenoic acid

propenoic2

658

C₃H₄O₂

propanedial

659

C₃H₄O₂

propenalol

660

C₂H₄O₃

trioxolane124

triox

661

HOCH₂COOH

Hydroxyacetic acid

hac

662

CH₂CHCONH₂

Acrylamide

c79061

663

CH₅N₃S

Hydrazinecarbothioamide

c79196

664

H₂NCH₂COOH

Glycine

glycine

665

C₄H₆O

cis-2-butenal

butenal2c

666

C₄H₆O

Cyclobutanone

cbutone

667

C₄H₆O

Furan, 2,3-dihydro-

furan23h

668

C₄H₆O

Furan, 2,5-dihydro-

furan25h

669

CHOCHCHCH₃

2-Butenal

butenal2

670

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

671

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

672

C₂H₆N₂O

Urea, methyl-

c598505

673

C₃H₆O₂

1,3-Dioxolane

dioxolane

674

CH₃COOCH₃

methyl acetate

aame

675

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

676

C₃H₇NO

dimethylformamide

dmf

677

C₃H₇NO

Propanamide

propanam

678

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

679

C₄H₈O

Cyclobutanol

c2919235

680

C₄H₈O

Furan, tetrahydro-

thf

681

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

682

CH₃COCH₂CH₃

2-Butanone

buta2one

683

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

684

CHOCH₂CH₂CH₃

Butanal

butanal

685

C₃H₈O₂

1,3-Propanediol

c504632

686

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

687

C₃H₈O₂

Methane, dimethoxy-

c109875

688

C₃H₈O₂

Propylene glycol

c57556

689

C₃H₈S₂

1,3-Propanedithiol

c109808

690

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

691

C₄H₁₀O

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

butanol2

692

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

693

C₄H₁₀O

Propane, 2-methoxy-

c598538

694

C₄H₁₀O⁺

1-Butanol cation

butanol1+

695

C₂H₅SC₂H₅

Diethyl sulfide

etset

696

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

697

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

698

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

699

FNO₃

Fluorine nitrate

fno3

700

TiCl₄

Titanium tetrachloride

ticl4

701

ClO₄^-

perchlorate anion

clo4-

702

BF₄^-

tetrafluoroboron anion

bf4-

703

ClFO₃

Perchloryl fluoride

clfo3

704

SO₂Cl₂

Sulfuryl chloride

so2cl2

705

F₃NO

Nitrogen trifluoride oxide

f3no

706

F₃PO

Phosphoryl fluoride

pf3o

707

Cl₃PO

Phosphoryl chloride

pcl3o

708

CF₄

Carbon tetrafluoride

cf4

709

SiF₄

Silicon tetrafluoride

sif4

710

CFCl₃

Trichloromonofluoromethane

cfcl3

711

CCl₄⁺

Carbon tetrachloride cation

ccl4+

712

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

713

SiCl₄

Silane, tetrachloro-

sicl4

714

CF₃I

trifluoroiodomethane

cf3i

715

CCl₃I

trichloroiodomethane

ccl3i

716

CFClBrI

fluorochlorobromoiodomethane

cfclbri

717

CF₂I₂

difluorodiiodomethane

cf2i2

718

CCl₂I₂

dichlorodiiodomethane

ccl2i2

719

CBr₃I

tribromoiododmethane

cbr3i

720

CI₄

tetraiodomethane

ci4

721

SiI₄

silicon tetraiodide

sii4

722

C₂HF₃

Trifluoroethylene

c2hf3

723

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

724

CHClCCl₂

Trichloroethylene

chclccl2

725

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

726

HSO₃F

Fluorosulfonic acid

hso3f

727

CHClCCHCl

1,3-dichloroallene

chclcchcl

728

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

729

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

730

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

731

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

732

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

733

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

734

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

735

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

736

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

737

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

738

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

739

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

740

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

741

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

742

CH₃CClCHCH₃

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

bute2cl2e

743

CH₃CClCHCH₃

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

bute2cl2z

744

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

745

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

746

C₄H₉F

1-fluorobutane

butaf1

747

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

748

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

749

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

750

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

751

XeF₄

Xenon tetrafluoride

xef4

752

C₆H₄

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

c6h4e

753

C₆H₄

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

c6h4z

754

C₆H₄

Benzyne

benzyne

755

C₆H₅

phenyl

756

C₆H₆

2,4-Hexadiyne

hexadiyne

757

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

758

C₆H₆⁺

Benzene cation

c6h6+

759

C₆H₈

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

c821078

760

C₆H₈

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

hexatri135

761

C₆H₈

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

hetr234c

762

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

763

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

764

C₆H₈

3-Methylenecyclopentene

c930267

765

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

766

C₆H₈

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

c30830207

767

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

768

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

769

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

770

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

771

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

772

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

773

C₆H₁₀

1-Hexyne

hexyne1

774

C₆H₁₀

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

hexdi24ee

775

C₆H₁₀

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

hexdi24ez

776

C₆H₁₀

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

hexdi24zz

777

C₆H₁₀

2-Hexyne

c764352

778

C₆H₁₀

cyclohexene

779

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

780

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

781

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

782

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

783

C₆H₁₂

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

dmcb12t

784

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

785

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

786

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

787

C₆H₁₂

3-methylenepentane

c760214

788

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

789

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

790

C₆H₁₂

Cyclohexane

cyclohexane

791

C₆H₁₂

Cyclopentane, methyl-

c96377

792

C₆H₁₂

Ethylcyclobutane

c4806615

793

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

794

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

795

C₆H₁₄

Hexane

hexane

796

C₆H₁₄

Pentane, 2-methyl-

penta2

797

C₆H₁₄

Pentane, 3-methyl-

penta3

798

C₄N₂

2-Butynedinitrile

c4n2

799

C₂H₂N₄

sym-tetrazine

ttz

800

C₃H₃N₃

1,3,5-Triazine

triazine135

801

CH₃N₅

5-Aminotetrazole

c4418615

802

C₄H₄N₂

1,3-Diazine

diazine13

803

C₄H₄N₂

Pyrazine

pyrazine

804

C₄H₄N₂

Pyridazine

pyridazine

805

C₄H₄N₂

Succinonitrile

c110612

806

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

807

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

808

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

809

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

810

C₅H₅N

E-2,4-pentadienenitrile

bdcn

811

C₅H₅N

Pyridine

pyridine

812

B₃N₃H₆

borazine

813

C₆H₆

Fulvene

fulvene

814

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

815

C₅H₇N

(E)-2-Pentenenitrile

c26294984

816

C₅H₇N

(E)-3-Pentenenitrile

c16529661

817

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

818

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

819

C₅H₇N

Cyclobutanecarbonitrile

c4426113

820

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

821

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

822

C₅H₉N

Pentanenitrile

c110598

823

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

824

C₅H₁₁N

Cyclopentanamine

cypentam

825

C₅H₁₁N

Piperidine

piper

826

C₄H₁₂N₂

1,2-Butanediamine

c4426486

827

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

828

Li₂CO₃

Lithium Carbonate

li2co3

829

C₂O₄^--

oxalate anion

c2o4

830

C₂H₃NO₃

Oxamic acid

oxamic

831

C₄H₄O₂

2(5H)-Furanone

furanone

832

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

833

C₂H₄N₂O₂

Oxalamide

oxalamide

834

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

835

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

836

C₄H₅NO

3-Methylisoxazole

isox3m

837

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

838

C₄H₅NS

4-Methylthiazole

c693958

839

C₅H₆S

Thiophene, 2-methyl-

c554143

840

C₅H₆S

Thiophene, 3-methyl-

c616444

841

C₄H₆O₂

2,3-Butanedione

c431038

842

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

843

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

844

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

845

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

846

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

847

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

848

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

849

C₄H₆OS

Vinyl sulfoxide

c1115157

850

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

851

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

852

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

853

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

854

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

855

C₄H₇NO

2-Pyrrolidinone

c616455

856

C₄H₇NO

Methacrylamide

c79390

857

C₄H₇NO

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

c1120645

858

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

859

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

860

CH₃CH(NH₂)COOH

Alanine

alanine

861

CH₃NHCH₂COOH

Sarcosine

sarcosine

862

NH₂CH₂CH₂COOH

β–alanine

betaalanine

863

NH₂COOC₂H₅

Urethane

urethane

864

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

865

C₅H₈O

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

c1487156

866

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

867

NH₂CONHC₂H₅

Urea, ethyl-

c625525

868

C₄H₈O₂

1,3-Dioxane

dioxan13

869

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

870

C₄H₈O₂

1,4-Dioxane

dioxan14

871

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

872

C₄H₈OS

s-Ethyl thioacetate

c625605

873

C₃H₈O₃

1,2,3-Propanetriol

glycerin

874

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

875

C₄H₉NO

Butanamide

c541355

876

C₄H₉NO

Propanamide, 2-methyl-

c563837

877

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

878

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

879

C₅H₁₀O

2-Pentanone

mpk

880

C₅H₁₀O

Cyclopentanol

c96413

881

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

882

C₅H₁₀O

Pentanal

pal

883

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

884

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

885

C₅H₁₀S

Cyclopentanethiol

c1679078

886

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

887

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

888

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

889

C₄H₁₀O₂

1,3-Butanediol

budiol13

890

C₄H₁₀O₂

1,4-Butanediol

budiol14

891

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

892

C₄H₁₀OS

Diethyl sulfoxide

c70291

893

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

894

C₄H₁₁NO

Diethylhydroxylamine

c3710847

895

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

896

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

897

C₅H₁₂O

1-Pentanol

pentanol1

898

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

899

C₅H₁₂O

2-Pentanol

peol2

900

C₅H₁₂O

3-Pentanol

pentan3ol

901

C₅H₁₂O

Butane, 1-methoxy-

meobu

902

C₅H₁₂O

Propane, 1-ethoxy-

proet

903

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

904

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

905

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

906

C₅H₁₂S

1-Pentanethiol

c110667

907

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

908

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

909

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

910

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

911

C₅H₁₂S

Ethyl propyl sulfide

c4110503

912

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

913

C₅H₁₂S

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

c6163640

914

CF₃CN

Acetonitrile, trifluoro-

cf3cn

915

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

916

B₂F₄

Diboron tetrafluoride

b2f4

917

C₂F₄

Tetrafluoroethylene

c2f4

918

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

919

C₂FCl₃

fluorotrichloroethene

c2fcl3

920

C₂Cl₄

Tetrachloroethylene

c2cl4

921

AsF₅

Arsenic pentafluoride

asf5

922

PCl₅

Phosphorus pentachloride

pcl5

923

SbCl₅

Antimony pentachloride

sbcl5

924

BrF₅

bromine pentafluoride

brf5

925

ClF₅

chlorinepentafluoride

clf5

926

IF₅

pentafluoroiodine

if5

927

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

928

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

929

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

930

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

931

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

932

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

933

C₄H₈Cl₂

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

c2211678

934

C₄H₈Cl₂

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

c4028562

935

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

936

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

937

C₆H₅CH₂

benzyl radical

benzyl

938

C₆H₅CH₃

toluene

939

C₇H₈

cycloheptatriene

cht

940

C₇H₈

Norbornadiene

norbor

941

C₇H₈

Quadricyclane

qucy

942

C₇H₁₂

Norbornane

nor

943

C₇H₁₆

2-methylhexane

2mhex

944

C₇H₁₆

3-methylhexane

hex3m

945

C₇H₁₆

heptane

946

C₆H₇N

2-Methylpyridine

947

C₆H₅NH₂

aniline

948

C₆H₁₃N

2-Methylpiperidine

pip2m

949

C₆H₁₃N

cyclohexanamine

cham

950

N₂O₅

Dinitrogen pentoxide

n2o5

951

C₄H₂O₃

Maleic Anhydride

malan

952

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

953

C₆H₅O

phenoxy radical

phenoxy

954

C₅H₅NO

2(1H)-Pyridinone

c72762006

955

C₅H₅NO

2(3H)-Pyridinone

c9000048

956

C₅H₅NO

2(5H)-Pyridinone

c9000037

957

C₅H₅NO

2-Pyridinol

c109104

958

C₅H₅NO

3(2H)-Pyridinone

c9000004

959

C₅H₅NO

3(4H)-Pyridinone

c9000026

960

C₅H₅NO

3(6H)-Pyridinone

c9000015

961

C₅H₅NO

3-Pyridinol

c109002

962

C₅H₅NO

4(1H)-Pryidinone

c9000060

963

C₅H₅NO

4(3H)-Pryidinone

c9000059

964

C₅H₅NO

4-Pyridinol

c626642

965

C₆H₅OH

phenol

966

C₆H₆O

2,4-Cyclohexadienone

c24599573

967

C₆H₅SH

Benzenethiol

phsh

968

C₄H₈O₂S

Sulfolane

sulfolane

969

CH(C₂H₃)₃

trivinyl methane

tvm

970

C₆H₁₀O

cyclohexanone

chexo

971

C₆H₁₂O

hexanal

c6h12o

972

CF₃COCl

trifluoroacetyl chloride

cf3cocl

973

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

974

CF₃CHCl₂

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

cf3chcl2

975

CHCl₂CClF₂

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

chcl2cclf2

976

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

977

C₆H₅F

Fluorobenzene

bzf

978

C₆H₅Cl

chlorobenzene

bzcl

979

C₆H₅Br

bromobenzene

bzbr

980

C₆H₅CCH

phenylacetylene

phac

981

C₆H₅CHCH₂

Styrene

styrene

982

C₈H₈

cyclooctatetraene

cot

983

C₆H₅CH₂CH₃

Ethylbenzene

etbz

984

CH₃C₆H₄CH₃

meta-xylene

mxylene

985

CH₃C₆H₄CH₃

paraxylene

pxylene

986

C₈H₁₈

Octane

c8h18

987

C₆H₅CN

phenyl cyanide

phcn

988

C₄O₄^--

squarate dianion

c4o4--

989

S₈

Octasulfur

990

C₆H₄O₂

parabenzoquinone

pbq

991

C₄H₄N₂O₂

Uracil

uracil

992

C₆H₅OCH₃

Anisole

anisole

993

C₆H₁₂O₂

Methyl pivalate

c598981

994

C₆H₁₂O₂

Hexanoic acid

hexa

995

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

996

CF₂ClCFCl₂

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

cf2clcfcl2

997

CF₃CCl₃

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

cf3ccl3

998

C₂F₆

hexafluoroethane

c2f6

999

IF₇

Iodine heptafluoride

if7

1000

C₆H₄F₂

metadifluorobenzene

mdfb

1001

C₆H₄F₂

orthodifluorobenzene

odfb

1002

C₈H₇N

Indole

indole

1003

C₆H₅NO₂

Nitrobenzene

c6h5no2

1004

C₆H₅COOH

benzoic acid

benzo

1005

C₁₀H₁₆

adamantane

1006

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1007

C₃F₈

perfluoropropane

c3f8

1008

Fe(CO)₅

Iron pentacarbonyl

ipc

1009

Fe(C₅H₅)₂

ferrocene

fecp2

1010

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1011

C₁₂H₈

Acenaphthylene

acenaph

1012

C₁₂H₁₀

biphenyl

1013

C₆F₆

hexafluorobenzene

c6f6

1014

C₁₄H₁₀

Anthracene

anth

1015

C₁₄H₁₀

Phenanthrene

phenanthrene

1016

C₁₈H₁₂

Tetracene

tetracene

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