CCCBDB List of Species with completed calculations

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List of which calculations are completed at HSEh1PBE /aug-cc-pVDZ

Jump to calculations not yet done

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	TiH	Titanium monohydride	⁴Φ	C_∞v
27	ZnH⁺	Zinc, protonated
28	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
29	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
30	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
31	BeH₂⁺	Beryllium dihydride cation
32	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
33	B	Boron atom	²P	K_h
34	B	Boron atom	⁴P	K_h
35	B⁺	Boron atom cation	¹S	K_h
36	Al	Aluminum atom	²P	K_h
37	Al^-	Aluminum atom anion	³P	K_h
38	Al⁺	Aluminum atom cation	¹S	K_h
39	Sc	Scandium atom	²D	K_h
40	Sc⁺	Scandium cation	³D	K_h
41	Ga	Gallium atom	²P
42	Ga^-	Gallium atom anion	³P	O_h
43	Ga⁺	Gallium atom cation	¹S
44	BH	Boron monohydride	¹Σ	C_∞v
45	BH	Boron monohydride	³Π	C_∞v
46	BH^-	boron monohydride anion	⁴Σ	C_∞v
47	ScH	Scandium monohydride	¹Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH	Gallium monohydride	¹Σ	C_∞v
50	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
51	BH₂^-	boron dihydride anion	³B₁	C_2v
52	BH₂^-	boron dihydride anion	¹A₁	C_2v
53	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
54	BH₃	boron trihydride	¹A₁^'	D_3h
55	BH₃⁺	boron trihydride cation	²B₂	C_2v
56	BH₃⁺	boron trihydride cation		C_2v
57	AlH₃	aluminum trihydride	¹A₁^'	D_3h
58	AlH₃^-	aluminum trihydride anion		C_3v
59	ScH₃	Scandium trihydride	¹A₁^'	D_3h
60	ScH₃	Scandium trihydride	¹A₁	C_3v
61	GaH₃	Gallium trihydride	¹A₁^'	D_3h
62	BH₄	borohydride	²B₂	C_2v
63	BH₄^-	borohydride anion	¹A₁	T_d
64	C	Carbon atom	³P₀	K_h
65	C	Carbon atom	³P₁	K_h
66	C^-	Carbon atom anion	²D	K_h
67	C⁺	Carbon atom cation	²P	K_h
68	Si	Silicon atom	³P	K_h
69	Si	Silicon atom	¹S	K_h
70	Si^-	Silicon atom anion	⁴S	K_h
71	Si⁺	Silicon atom cation	²P	K_h
72	Ge	Germanium atom	³P	K_h
73	Ge^-	Germanium anion	⁴S	K_h
74	Ge⁺	Germanium cation	²P	K_h
75	CH	Methylidyne	²Π_1/2	C_∞v
76	SiH	Silylidyne	²Π	C_∞v
77	SiH^-	silicon monohydride anion	³Σ	C_∞v
78	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
79	GeH	germylidene	²Π	C_∞v
80	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
81	CH₂	Methylene	³B₁	C_2v
82	CH₂	Methylene	³Σ_G	D_∞h
83	CH₂	Methylene	¹A₁	C_2v
84	CH₂^-	methylene anion	²B₁	C_2v
85	CH₂⁺	methylene cation	²A₁	C_2v
86	CH₂⁺	methylene cation	²Π	D_∞h
87	SiH₂	silicon dihydride	¹A₁	C_2v
88	SiH₂	silicon dihydride	³B₁	C_2v
89	GeH₂	germylene	¹A₁	C_2v
90	GeH₂^-	germylene anion	²B₁	C_2v
91	CH₃	Methyl radical	²A₁	D_3h
92	CH₃^-	methyl anion	¹A₁	C_3v
93	CH₃⁺	methyl cation	¹A₁^'	D_3h
94	SiH₃	Silyl radical	²A₁	C_3v
95	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
96	GeH₃	Germyl radical	²A₁	C_3v
97	GeH₃⁺	germyl cation	¹A₁^'	D_3h
98	CD₄	methane-d4	¹A₁	T_d
99	CH₂D₂	methane-d2	¹A₁	C_2v
100	CH₃D	methane-d	¹A₁	C_3v
101	CH₄	Methane	¹A₁	T_d
102	CH₄^-	Methane anion	²A₁	T_d
103	CH₄^-	Methane anion	²A₁	C_3v
104	CHD₃	methane-d3	¹A₁	C_3v
105	SiH₂D₂	silane-d2
106	SiH₄	Silane	¹A₁	T_d
107	GeH₄	Germane	¹A₁	T_d
108	SiH₅⁺	Silane, protonated
109	N	Nitrogen atom	⁴S	K_h
110	N	Nitrogen atom	²D	K_h
111	N⁺	Nitrogen atom cation	³P	K_h
112	P	Phosphorus atom	⁴S	K_h
113	V	Vanadium atom	⁴F	K_h
114	V⁺	Vanadium atom cation	⁵D	K_h
115	As	Arsenic atomic	⁴S	K_h
116	As^-	Arsenic anion	³P	K_h
117	As⁺	Arsenic cation	³P	K_h
118	PH	phosphorus monohydride	³Σ^-	C_∞v
119	AsH	Arsenic monohydride	³Σ	C_∞v
120	AsH	Arsenic monohydride	¹Σ	C_∞v
121	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
122	NH₂	Amino radical	²B₁	C_2v
123	NH₂⁺	Amino cation	³B₁	C_2v
124	NH₂⁺	Amino cation	¹A₁	C_2v
125	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
126	NH₃	Ammonia	¹A₁	C_3v
127	NH₃^-	Ammonia anion	²A₁	C_3v
128	NH₃⁺	ammonia cation	²A₂^"	D_3h
129	PH₃	Phosphine	¹A₁	C_3v
130	PH₃⁺	Phosphine cation	²A₁	C_3v
131	AsH₃	Arsine	¹A₁	C_3v
132	AsH₃⁺	Arsine cation	²A₁	C_3v
133	AsH₄⁺	Arsonium
134	NH₄	Ammonium radical
135	NH₄⁺	ammonium cation	¹A₁	T_d
136	PH₄	Phosphoranyl radical
137	PH₄⁺	phosphonium cation
138	O	Oxygen atom	³S	K_h
139	O⁺	Oxygen atom cation	⁴S	K_h
140	S	Sulfur atom	³P	K_h
141	S	Sulfur atom
142	S^-	Sulfur atom anion	²P	K_h
143	S⁺	Sulfur atom cation	⁴S	K_h
144	Se	Selenium atom	³P	K_h
145	Se^-	Selenium atom anion	²P	K_h
146	Se⁺	Selenium atom cation	⁴S	K_h
147	OH	Hydroxyl radical	²Π	C_∞v
148	OH^-	hydroxide anion	¹Σ	C_∞v
149	OH⁺	hydoxyl cation	³Σ	C_∞v
150	HS	Mercapto radical	²Π	C_∞v
151	HS^-	mercapto anion	¹Σ	C_∞v
152	HS⁺	sulfur monohydride cation	³Σ	C_∞v
153	CrH	Chromium hydride	⁶Σ	C_∞v
154	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
155	HSe	Selenium monohydride	²Π	C_∞v
156	HSe^-	selenium monohydride anion	¹Σ	C_∞v
157	HSe⁺	selenium monohydride cation	³Σ	C_∞v
158	H₂O	Water	¹A₁	C_2v
159	H₂O^-	water anion	²A₁	C_2v
160	H₂O^-	water anion	²A^'	C_s
161	H₂O⁺	water cation	²B₁	C_2v
162	HDO	Water-d1	¹A₁	C_2v
163	H₂S	Hydrogen sulfide	¹A₁	C_2v
164	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
165	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
166	H₂Se	Hydrogen selenide	¹A₁	C_2v
167	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
168	H₃O⁺	hydronium cation	¹A₁	C_3v
169	H₃S⁺	Sulfonium cation	¹A₁	C_3v
170	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
171	F	Fluorine atom	²P	K_h
172	F^-	Fluorine atom anion	¹S	K_h
173	F⁺	Fluorine atom cation	³S	K_h
174	F⁺	Fluorine atom cation	¹D	K_h
175	Cl	Chlorine atom	²P	K_h
176	Cl^-	Chlorine atom anion	¹S	K_h
177	Cl⁺	Chlorine atom cation	³P	K_h
178	Cl⁺	Chlorine atom cation	¹D	K_h
179	Br	Bromine atom	²P	K_h
180	Br^-	Bromine atom anion	¹S	K_h
181	Br⁺	Bromine atom cation	³P	K_h
182	HF	Hydrogen fluoride	¹Σ	C_∞v
183	HF^-	hydrogen fluoride anion	²Σ	C_∞v
184	HF⁺	hydrogen fluoride cation	²Π	C_∞v
185	HCl	Hydrogen chloride	¹Σ	C_∞v
186	HCl^-	hydrogen chloride anion	²Σ	C_∞v
187	HCl⁺	hydrogen chloride cation	²Π	C_∞v
188	HBr	hydrogen bromide	¹Σ	C_∞v
189	HBr^-	hydrogen bromide anion	²Σ	C_∞v
190	HBr⁺	hydrogen bromide cation	²Π	C_∞v
191	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
192	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
193	Ne	Neon atom	¹S	K_h
194	Ne	Neon atom
195	Ne⁺	Neon atom cation	²P	K_h
196	Ar	Argon atom	¹S	K_h
197	Kr	Krypton atom	¹S	K_h
198	Kr⁺	Krypton cation	²P	K_h
199	HeLi⁺	Helium Lithium cation
200	NeH	neon hydrogen	²Σ	C_∞v
201	ArH⁺	Argon hydride cation	¹Σ	C_∞v
202	KrH⁺	Protonated Krypton	¹Σ	C_∞v
203	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
204	Li₂	Lithium diatomic	¹Σ_g	D_∞v
205	NaLi	lithium sodium	¹Σ	C_∞v
206	Na₂	Sodium diatomic	¹Σ_g	D_∞h
207	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
208	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
209	LiBe	Lithium Beryllium	²Σ	C_∞v
210	LiMg	Lithium magnesium	²Σ	C_∞v
211	NaBe	Sodium Beryllium	²Σ	C_∞v
212	NaMg	Sodium Magnesium	²Σ	C_∞v
213	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
214	Be₂	Beryllium diatomic	³Π_g	D_∞h
215	BeMg	Beryllium Magnesium	¹Σ	C_∞v
216	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
217	LiB	Lithium boride	³Π	C_∞v
218	LiAl	Lithium Aluminum
219	NaAl	Sodium aluminum	¹Σ	C_∞v
220	BeB	Beryllium monoboride	²Π	C_∞v
221	B₂	Boron diatomic	³Σ_g	D_∞h
222	B₂	Boron diatomic	¹Σ_g	D_∞h
223	B₂	Boron diatomic	⁵Σ_u	D_∞h
224	B₂⁺	Boron diatomic cation	²Π	D_∞h
225	BAl	Boron Aluminum	³Σ	C_∞v
226	BGa	Boron Gallium	³Σ	C_∞v
227	AlGa	Aluminum Gallium	³Σ	C_∞v
228	AlGa	Aluminum Gallium	¹Σ	C_∞v
229	Ga₂	Gallium diatomic	³P_iu
230	HBBH	Diborane(2)	³Σ_G	D_∞h
231	LiBH₄	Lithium borohydride	¹A₁	C_3v
232	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
233	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
234	B₂H₆	Diborane	¹A_g	D_2h
235	B₂H₆⁺	Diborane cation
236	Al₂H₆	dialane	¹A_G	D_2h
237	Ga₂H₆	digallane	¹A_G	D_2h
238	LiC	Lithium Carbide	⁴Σ	C_∞v
239	BeC	Beryllium Carbide	³Σ^-	C_∞v
240	BeC	Beryllium Carbide
241	BC	boron monocarbide	⁴Σ^-	C_∞v
242	AlC	Aluminum carbide	⁴Σ	C_∞v
243	BSi	Boron silicide	⁴Σ	C_∞v
244	BSi	Boron silicide	²Σ	C_∞v
245	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
246	C₂	Carbon diatomic	³Σ_g^-
247	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
248	SiC	silicon monocarbide	³Σ	C_∞v
249	SiC	silicon monocarbide	¹Σ	C_∞v
250	GeC	Germanium monocarbide	¹Σ	C_∞v
251	GeC	Germanium monocarbide
252	SiGe	Silicon Germanium
253	Ge₂	Germanium diatomic	³Σ_g	D_∞h
254	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
255	C₂H	Ethynyl radical	²Σ	C_∞v
256	C₂H^-	Ethynyl anion	¹Σ	C_∞v
257	C₂H₂	Acetylene	¹Σ_g	D_∞h
258	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
259	C₂H₂⁺	acetylene cation
260	CCH₂	vinylidene	³B₂	C_2v
261	H₂CC^-	vinylidene anion
262	HCCH^-	acetylene anion
263	HCCH^-	acetylene anion
264	Si₂H₂	disilyne
265	Si₂H₂	disilyne
266	Si₂H₂	disilyne
267	Si₂H₂	disilyne
268	CH₃Li	methyl lithium	¹A₁	C_3v
269	CH₂BH	methyleneborane	¹A₁	C_2v
270	C₂H₃	vinyl	²A^'	C_s
271	C₂H₃^-	vinyl anion	¹A^'	C_s
272	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
273	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
274	C₂H₄	Ethylene	¹A_g	D_2h
275	C₂H₄^-	Ethylene anion	²A_g	C_2h
276	C₂H₄⁺	Ethylene cation	²B₃	D₂
277	Si₂H₄	Disilene
278	Si₂H₄	Disilene
279	Si₂H₄	Disilene
280	CH₃BH₂	methylborane	¹A^'	C_s
281	C₂H₅	Ethyl radical	²A^'	C_s
282	C₂H₅^-	Ethyl anion	¹A^'	C_s
283	C₂H₆	Ethane	¹A_1g	D_3d
284	C₂H₆	Ethane	¹A₁^'	D_3h
285	C₂H₆⁺	ethane cation	²B_g	C_2h
286	C₂H₆⁺	ethane cation	²A_g	C_i
287	Si₂H₆	disilane	¹E_u	D_3d
288	GeH₃CH₃	methyl germane	¹A₁	C_3v
289	C₂H₇⁺	Ethane, protonated	¹A	C₂
290	LiN	Lithium Nitride	³Σ	C_∞v
291	LiP	Lithium monophosphide
292	LiP	Lithium monophosphide
293	BeN	Beryllium mononitride	⁴Σ	C_∞v
294	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
295	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
296	MgN	Magnesium Nitride
297	MgN	Magnesium Nitride
298	BP	Boron monophosphide	³Π	C_∞v
299	BP	Boron monophosphide	¹Σ	C_∞v
300	AlP	Aluminum monophosphide	³Σ	C_∞v
301	AlP	Aluminum monophosphide	³Π	C_∞v
302	AlP	Aluminum monophosphide	¹Σ	C_∞v
303	GaN	Gallium mononitride	³Π	C_∞v
304	GaN	Gallium mononitride	¹Σ	C_∞v
305	GaP	Gallium monophosphide	³Σ	C_∞v
306	GaP	Gallium monophosphide	¹Σ	C_∞v
307	GaAs	Gallium arsenide	³Π
308	GaAs	Gallium arsenide	¹Σ
309	BN	boron nitride	³Π	C_∞v
310	BN	boron nitride	¹Σ	C_∞v
311	CN	Cyano radical	²Σ	C_∞v
312	CN^-	cyanide anion	¹Σ	C_∞v
313	SiP	Silicon monophosphide	²Π	C_∞v
314	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
315	N₂	Nitrogen diatomic
316	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
317	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
318	PN	Phosphorus mononitride	¹Σ	C_∞v
319	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
320	AsN	Arsenic mononitride	¹Σ	C_∞v
321	AsP	Arsenic monophosphide	¹Σ	C_∞v
322	HCN	Hydrogen cyanide	¹Σ	C_∞v
323	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
324	HNC⁺	hydrogen isocyanide cation
325	HCP⁺	Phosphaethyne cation
326	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
327	LiNH₂	lithium amide
328	HBNH	Boranimine	¹Σ	C_∞v
329	CNH₂	Aminomethylidyne radical	²B₂	C_2v
330	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
331	HCNH	methyleneazane	²A^'	CS cis
332	HCNH	methyleneazane	²A^'	CS trans
333	H₂NN	Isodiazene
334	N₂H₂	(E)-diazene	¹A_g	C_2h
335	N₂H₂	(Z)-Diazene	¹A₁	C_2v
336	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
337	CH₂NH	Methanimine	¹A^'	C_s
338	CH₂NH⁺	Methanimine cation
339	CHNH₂	aminomethylene
340	CHNH₂⁺	Aminocarbene cation
341	CH₂PH	Phosphaethene	¹A^'	C_s
342	BH₂NH₂	Boranamine
343	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
344	N₂H₄	Hydrazine	¹A	C₂
345	N₂H₄⁺	hydrazine cation	²A_G	C_2h
346	CH₃NH₂	methyl amine	¹A^'	C_s
347	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
348	SiH₃NH₂	Silane, amino
349	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
350	BH₃PH₃	borane phosphine
351	BH₃NH₃	borane ammonia	¹A₁	C_3v
352	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
353	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
354	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
355	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
356	N₂H₇⁺	ammonia ammonium dimer
357	LiO	lithium oxide	²Σ	C_∞v
358	LiS	Lithium monosulfide	²Π	C_∞v
359	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
360	NaO	sodium monoxide	²Σ	C_∞v
361	NaS	Sodium sulfide	²Π	C_∞v
362	LiSe	Lithium monoselenide
363	BeO	beryllium oxide	¹Σ	C_∞v
364	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
365	BO	boron monoxide	²Σ	C_∞v
366	ScO	Scandium monoxide	²Σ	C_∞v
367	GaO	Gallium monoxide	²Σ	C_∞v
368	GaS	Gallium monosulfide
369	CO	Carbon monoxide	¹Σ	C_∞v
370	CO	Carbon monoxide	³Π	C_∞v
371	CO^-	carbon monoxide anion	²Π	C_∞v
372	CO⁺	carbon monoxide cation	²Σ	C_∞v
373	SiO	Silicon monoxide	¹Σ	C_∞v
374	SiS	silicon monosulfide	¹Σ	C_∞v
375	TiO	Titanium monoxide	³Δ	C_∞v
376	CSe	Carbon monoselenide	¹Σ	C_∞v
377	GeO	Germanium monoxide	¹Σ	C_∞v
378	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
379	GeS	Germanium monosulfide	¹Σ	C_∞v
380	SiSe	Silicon Monoselenide
381	SiSe⁺	Silicon Monoselenide cation
382	GeSe	Germanium monoselenide
383	NO	Nitric oxide	²Π	C_∞v
384	NO^-	nitric oxide anion	³Σ	C_∞v
385	NO⁺	nitric oxide cation	¹Σ	C_∞v
386	NS	Mononitrogen monosulfide	²Π	C_∞v
387	NS^-	nitrogen sulfide anion	³Σ	C_∞v
388	PO	Phosphorus monoxide	²Π	C_∞v
389	PS	phosphorus sulfide	²Σ	C_∞v
390	VO	Vanadium monoxide	⁴Σ^-
391	NSe	Nitrogen monoselenide	²Π	C_∞v
392	AsS	Arsenic monosulfide	²Π	C_∞v
393	PSe	Phosphorus monoselenide	²Π	C_∞v
394	AsSe	Arsenic monoselenide	²Π	C_∞v
395	O₂	Oxygen diatomic	³Σ_g	D_∞h
396	O₂	Oxygen diatomic	¹Δ_g	D_∞h
397	O₂^-	oxygen diatomic anion	²Π	D_∞h
398	O₂^--	dioxygen dianion
399	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
400	SO	Sulfur monoxide	³Σ	C_∞v
401	SO	Sulfur monoxide	¹Σ	C_∞v
402	SO⁺	sulfur monoxide cation	²Π	C_∞v
403	S₂	Sulfur diatomic	³Σ_g	D_∞h
404	SeO	Selenium monoxide	³Σ	C_∞v
405	Se₂	Selenium diatomic	³Σ_g	D_∞h
406	LiOH	lithium hydroxide	¹Σ	C_∞v
407	BeOH	beryllium monohydroxide	²A^'	C_s
408	BeOH	beryllium monohydroxide	²Σ	C_∞v
409	HBO	Boron hydride oxide	¹Σ	C_∞v
410	HBS	hydrogen boron sulfide	¹Σ	C_∞v
411	COH	Hydroxymethylidyne
412	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
413	HCO	Formyl radical	²A^'	C_s
414	HCO^-	formyl anion	¹A^'	C_s
415	HCO⁺	Formyl cation	¹Σ	C_∞v
416	HNO	Nitrosyl hydride	¹A^'	C_s
417	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
418	NOH	Hydroxyimidogen	³A^"	C_s
419	NOH⁺	O-protonated nitric oxide	²A^'	C_s
420	HNS^-	Sulfur imide anion	²A	C_s
421	HO₂	Hydroperoxy radical	²A^"	C_s
422	HO₂⁺	Hydroperoxy cation	³A^"	C_s
423	HSO⁺	Sulfur Monoxide, S-protonated
424	SOH	Sulfur Hydroxide
425	SOH⁺	Sulfur Monoxide, protonated
426	HS₂	Thiosulfeno radical	²A^"	C_s
427	H₂CO	Formaldehyde	¹A₁	C_2v
428	H₂CO^-	formaldehyde anion	²A^'	C_s
429	H₂CO^-	formaldehyde anion
430	H₂CO⁺	formaldehyde cation	²B₂	C_2v
431	HOCH	hydroxycarbene	¹A^'	CS trans
432	HOCH	hydroxycarbene	¹A^'	CS cis
433	H₂CS	Thioformaldehyde	¹A₁	C_2v
434	H₂CS^-	thioformaldehyde anion
435	H₂CS^-	thioformaldehyde anion
436	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
437	H₂CSe	Selenoformaldehyde
438	H₂NO	nitroxide	²B₁	C_2v
439	H₂NO	nitroxide	²A^'	C_s
440	H₂O₂	Hydrogen peroxide	¹A	C₂
441	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
442	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
443	H₂OO	water oxide
444	HOSH	hydrogen thioperoxide
445	H₂S₂	Disulfane	¹A	C₂
446	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
447	H₂Se₂	hydrogen diselenide
448	CH₂OH	Hydroxymethyl radical	²A	C₁
449	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
450	CH₃O^-	methoxy anion	¹A₁	C_3v
451	CH₃O⁺	Methoxy cation	³A₁	C_3v
452	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
453	NH₂OH	hydroxylamine	¹A^'	C_s
454	NH₂OH⁺	Hydroxylamine cation
455	NH₃O	Ammonia Oxide	¹A₁	C_3v
456	H₂POH	Phosphinous acid	¹A₁^'	CS trans
457	H₂POH	Phosphinous acid	¹A₁^'	CS cis
458	H₃PO	Phosphine oxide	¹A₁	C_3v
459	NH₂SH	Thiohydroxylamine
460	NH₂SH	Thiohydroxylamine
461	NH₃S	sulfidoazane
462	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
463	CH₃OH	Methyl alcohol	¹A^'	C_s
464	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
465	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
466	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
467	CH₃OH⁺	Methyl alcohol cation	²A	C₁
468	CH₃SH	Methanethiol	¹A^'	C_s
469	CH₃SH⁺	Methanethiol cation	²A^"	C_s
470	SiH₃OH	silanol
471	NH₂OH₂⁺	protonated hydroxylamine
472	NH₃OH⁺	N-protonated hydroxylamine
473	H₂OH₂O	water dimer	¹A^'	C_s
474	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
475	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
476	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
477	LiF	lithium fluoride	¹Σ	C_∞v
478	LiCl	lithium chloride	¹Σ	C_∞v
479	NaF	sodium fluoride	¹Σ	C_∞v
480	NaF⁺	sodium fluoride cation	²Σ	C_∞v
481	NaCl	Sodium Chloride	¹Σ	C_∞v
482	LiBr	Lithium Bromide	¹Σ	C_∞v
483	LiF⁺	lithium fluoride cation	²Π	C_∞v
484	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
485	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
486	TiCl	Titanium Monochloride	⁴Σ	C_∞v
487	ZnF	Zinc monofluoride	²Σ	C_∞v
488	BF	Boron monofluoride	¹Σ	C_∞v
489	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
490	AlCl	Aluminum monochloride	¹Σ	C_∞v
491	ScF	Scandium monofluoride	¹Σ	C_∞v
492	BBr	Boron monobromide	¹Σ	C_∞v
493	GaF	Gallium monofluoride	¹Σ	C_∞v
494	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
495	AlBr	Aluminum monobromide
496	GaCl	Gallium monochloride	¹Σ_G	C_∞v
497	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
498	GaBr	Gallium monobromide
499	CF	Fluoromethylidyne	²Π	C_∞v
500	SiF	silicon monofluoride	²Π	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

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

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

100

CH₃D

methane-d

¹A₁

C_3v

101

CH₄

Methane

¹A₁

T_d

102

CH₄^-

Methane anion

²A₁

T_d

103

CH₄^-

Methane anion

²A₁

C_3v

104

CHD₃

methane-d3

¹A₁

C_3v

105

SiH₂D₂

silane-d2

106

SiH₄

Silane

¹A₁

T_d

107

GeH₄

Germane

¹A₁

T_d

108

SiH₅⁺

Silane, protonated

109

Nitrogen atom

⁴S

K_h

110

Nitrogen atom

²D

K_h

111

N⁺

Nitrogen atom cation

³P

K_h

112

Phosphorus atom

⁴S

K_h

113

Vanadium atom

⁴F

K_h

114

V⁺

Vanadium atom cation

⁵D

K_h

115

Arsenic atomic

⁴S

K_h

116

As^-

Arsenic anion

³P

K_h

117

As⁺

Arsenic cation

³P

K_h

118

phosphorus monohydride

³Σ^-

C_∞v

119

AsH

Arsenic monohydride

³Σ

C_∞v

120

AsH

Arsenic monohydride

¹Σ

C_∞v

121

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

122

NH₂

Amino radical

²B₁

C_2v

123

NH₂⁺

Amino cation

³B₁

C_2v

124

NH₂⁺

Amino cation

¹A₁

C_2v

125

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

126

NH₃

Ammonia

¹A₁

C_3v

127

NH₃^-

Ammonia anion

²A₁

C_3v

128

NH₃⁺

ammonia cation

²A₂^"

D_3h

129

PH₃

Phosphine

¹A₁

C_3v

130

PH₃⁺

Phosphine cation

²A₁

C_3v

131

AsH₃

Arsine

¹A₁

C_3v

132

AsH₃⁺

Arsine cation

²A₁

C_3v

133

AsH₄⁺

Arsonium

134

NH₄

Ammonium radical

135

NH₄⁺

ammonium cation

¹A₁

T_d

136

PH₄

Phosphoranyl radical

137

PH₄⁺

phosphonium cation

138

Oxygen atom

³S

K_h

139

O⁺

Oxygen atom cation

⁴S

K_h

140

Sulfur atom

³P

K_h

141

Sulfur atom

142

S^-

Sulfur atom anion

²P

K_h

143

S⁺

Sulfur atom cation

⁴S

K_h

144

Selenium atom

³P

K_h

145

Se^-

Selenium atom anion

²P

K_h

146

Se⁺

Selenium atom cation

⁴S

K_h

147

Hydroxyl radical

²Π

C_∞v

148

OH^-

hydroxide anion

¹Σ

C_∞v

149

OH⁺

hydoxyl cation

³Σ

C_∞v

150

Mercapto radical

²Π

C_∞v

151

HS^-

mercapto anion

¹Σ

C_∞v

152

HS⁺

sulfur monohydride cation

³Σ

C_∞v

153

CrH

Chromium hydride

⁶Σ

C_∞v

154

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

155

HSe

Selenium monohydride

²Π

C_∞v

156

HSe^-

selenium monohydride anion

¹Σ

C_∞v

157

HSe⁺

selenium monohydride cation

³Σ

C_∞v

158

H₂O

Water

¹A₁

C_2v

159

H₂O^-

water anion

²A₁

C_2v

160

H₂O^-

water anion

²A^'

C_s

161

H₂O⁺

water cation

²B₁

C_2v

162

HDO

Water-d1

¹A₁

C_2v

163

H₂S

Hydrogen sulfide

¹A₁

C_2v

164

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

165

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

166

H₂Se

Hydrogen selenide

¹A₁

C_2v

167

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

168

H₃O⁺

hydronium cation

¹A₁

C_3v

169

H₃S⁺

Sulfonium cation

¹A₁

C_3v

170

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

171

Fluorine atom

²P

K_h

172

F^-

Fluorine atom anion

¹S

K_h

173

F⁺

Fluorine atom cation

³S

K_h

174

F⁺

Fluorine atom cation

¹D

K_h

175

Chlorine atom

²P

K_h

176

Cl^-

Chlorine atom anion

¹S

K_h

177

Cl⁺

Chlorine atom cation

³P

K_h

178

Cl⁺

Chlorine atom cation

¹D

K_h

179

Bromine atom

²P

K_h

180

Br^-

Bromine atom anion

¹S

K_h

181

Br⁺

Bromine atom cation

³P

K_h

182

Hydrogen fluoride

¹Σ

C_∞v

183

HF^-

hydrogen fluoride anion

²Σ

C_∞v

184

HF⁺

hydrogen fluoride cation

²Π

C_∞v

185

HCl

Hydrogen chloride

¹Σ

C_∞v

186

HCl^-

hydrogen chloride anion

²Σ

C_∞v

187

HCl⁺

hydrogen chloride cation

²Π

C_∞v

188

HBr

hydrogen bromide

¹Σ

C_∞v

189

HBr^-

hydrogen bromide anion

²Σ

C_∞v

190

HBr⁺

hydrogen bromide cation

²Π

C_∞v

191

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

192

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

193

Neon atom

¹S

K_h

194

Neon atom

195

Ne⁺

Neon atom cation

²P

K_h

196

Argon atom

¹S

K_h

197

Krypton atom

¹S

K_h

198

Kr⁺

Krypton cation

²P

K_h

199

HeLi⁺

Helium Lithium cation

200

NeH

neon hydrogen

²Σ

C_∞v

201

ArH⁺

Argon hydride cation

¹Σ

C_∞v

202

KrH⁺

Protonated Krypton

¹Σ

C_∞v

203

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

204

Li₂

Lithium diatomic

¹Σ_g

D_∞v

205

NaLi

lithium sodium

¹Σ

C_∞v

206

Na₂

Sodium diatomic

¹Σ_g

D_∞h

207

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

208

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

209

LiBe

Lithium Beryllium

²Σ

C_∞v

210

LiMg

Lithium magnesium

²Σ

C_∞v

211

NaBe

Sodium Beryllium

²Σ

C_∞v

212

NaMg

Sodium Magnesium

²Σ

C_∞v

213

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

214

Be₂

Beryllium diatomic

³Π_g

D_∞h

215

BeMg

Beryllium Magnesium

¹Σ

C_∞v

216

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

217

LiB

Lithium boride

³Π

C_∞v

218

LiAl

Lithium Aluminum

219

NaAl

Sodium aluminum

¹Σ

C_∞v

220

BeB

Beryllium monoboride

²Π

C_∞v

221

B₂

Boron diatomic

³Σ_g

D_∞h

222

B₂

Boron diatomic

¹Σ_g

D_∞h

223

B₂

Boron diatomic

⁵Σ_u

D_∞h

224

B₂⁺

Boron diatomic cation

²Π

D_∞h

225

BAl

Boron Aluminum

³Σ

C_∞v

226

BGa

Boron Gallium

³Σ

C_∞v

227

AlGa

Aluminum Gallium

³Σ

C_∞v

228

AlGa

Aluminum Gallium

¹Σ

C_∞v

229

Ga₂

Gallium diatomic

³P_iu

230

HBBH

Diborane(2)

³Σ_G

D_∞h

231

LiBH₄

Lithium borohydride

¹A₁

C_3v

232

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

233

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

234

B₂H₆

Diborane

¹A_g

D_2h

235

B₂H₆⁺

Diborane cation

236

Al₂H₆

dialane

¹A_G

D_2h

237

Ga₂H₆

digallane

¹A_G

D_2h

238

LiC

Lithium Carbide

⁴Σ

C_∞v

239

BeC

Beryllium Carbide

³Σ^-

C_∞v

240

BeC

Beryllium Carbide

241

boron monocarbide

⁴Σ^-

C_∞v

242

AlC

Aluminum carbide

⁴Σ

C_∞v

243

BSi

Boron silicide

⁴Σ

C_∞v

244

BSi

Boron silicide

²Σ

C_∞v

245

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

246

C₂

Carbon diatomic

³Σ_g^-

247

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

248

SiC

silicon monocarbide

³Σ

C_∞v

249

SiC

silicon monocarbide

¹Σ

C_∞v

250

GeC

Germanium monocarbide

¹Σ

C_∞v

251

GeC

Germanium monocarbide

252

SiGe

Silicon Germanium

253

Ge₂

Germanium diatomic

³Σ_g

D_∞h

254

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

255

C₂H

Ethynyl radical

²Σ

C_∞v

256

C₂H^-

Ethynyl anion

¹Σ

C_∞v

257

C₂H₂

Acetylene

¹Σ_g

D_∞h

258

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

259

C₂H₂⁺

acetylene cation

260

CCH₂

vinylidene

³B₂

C_2v

261

H₂CC^-

vinylidene anion

262

HCCH^-

acetylene anion

263

HCCH^-

acetylene anion

264

Si₂H₂

disilyne

265

Si₂H₂

disilyne

266

Si₂H₂

disilyne

267

Si₂H₂

disilyne

268

CH₃Li

methyl lithium

¹A₁

C_3v

269

CH₂BH

methyleneborane

¹A₁

C_2v

270

C₂H₃

vinyl

²A^'

C_s

271

C₂H₃^-

vinyl anion

¹A^'

C_s

272

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

273

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

274

C₂H₄

Ethylene

¹A_g

D_2h

275

C₂H₄^-

Ethylene anion

²A_g

C_2h

276

C₂H₄⁺

Ethylene cation

²B₃

D₂

277

Si₂H₄

Disilene

278

Si₂H₄

Disilene

279

Si₂H₄

Disilene

280

CH₃BH₂

methylborane

¹A^'

C_s

281

C₂H₅

Ethyl radical

²A^'

C_s

282

C₂H₅^-

Ethyl anion

¹A^'

C_s

283

C₂H₆

Ethane

¹A_1g

D_3d

284

C₂H₆

Ethane

¹A₁^'

D_3h

285

C₂H₆⁺

ethane cation

²B_g

C_2h

286

C₂H₆⁺

ethane cation

²A_g

C_i

287

Si₂H₆

disilane

¹E_u

D_3d

288

GeH₃CH₃

methyl germane

¹A₁

C_3v

289

C₂H₇⁺

Ethane, protonated

¹A

C₂

290

LiN

Lithium Nitride

³Σ

C_∞v

291

LiP

Lithium monophosphide

292

LiP

Lithium monophosphide

293

BeN

Beryllium mononitride

⁴Σ

C_∞v

294

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

295

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

296

MgN

Magnesium Nitride

297

MgN

Magnesium Nitride

298

Boron monophosphide

³Π

C_∞v

299

Boron monophosphide

¹Σ

C_∞v

300

AlP

Aluminum monophosphide

³Σ

C_∞v

301

AlP

Aluminum monophosphide

³Π

C_∞v

302

AlP

Aluminum monophosphide

¹Σ

C_∞v

303

GaN

Gallium mononitride

³Π

C_∞v

304

GaN

Gallium mononitride

¹Σ

C_∞v

305

GaP

Gallium monophosphide

³Σ

C_∞v

306

GaP

Gallium monophosphide

¹Σ

C_∞v

307

GaAs

Gallium arsenide

³Π

308

GaAs

Gallium arsenide

¹Σ

309

boron nitride

³Π

C_∞v

310

boron nitride

¹Σ

C_∞v

311

Cyano radical

²Σ

C_∞v

312

CN^-

cyanide anion

¹Σ

C_∞v

313

SiP

Silicon monophosphide

²Π

C_∞v

314

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

315

N₂

Nitrogen diatomic

316

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

317

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

318

Phosphorus mononitride

¹Σ

C_∞v

319

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

320

AsN

Arsenic mononitride

¹Σ

C_∞v

321

AsP

Arsenic monophosphide

¹Σ

C_∞v

322

HCN

Hydrogen cyanide

¹Σ

C_∞v

323

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

324

HNC⁺

hydrogen isocyanide cation

325

HCP⁺

Phosphaethyne cation

326

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

327

LiNH₂

lithium amide

328

HBNH

Boranimine

¹Σ

C_∞v

329

CNH₂

Aminomethylidyne radical

²B₂

C_2v

330

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

331

HCNH

methyleneazane

²A^'

CS cis

332

HCNH

methyleneazane

²A^'

CS trans

333

H₂NN

Isodiazene

334

N₂H₂

(E)-diazene

¹A_g

C_2h

335

N₂H₂

(Z)-Diazene

¹A₁

C_2v

336

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

337

CH₂NH

Methanimine

¹A^'

C_s

338

CH₂NH⁺

Methanimine cation

339

CHNH₂

aminomethylene

340

CHNH₂⁺

Aminocarbene cation

341

CH₂PH

Phosphaethene

¹A^'

C_s

342

BH₂NH₂

Boranamine

343

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

344

N₂H₄

Hydrazine

¹A

C₂

345

N₂H₄⁺

hydrazine cation

²A_G

C_2h

346

CH₃NH₂

methyl amine

¹A^'

C_s

347

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

348

SiH₃NH₂

Silane, amino

349

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

350

BH₃PH₃

borane phosphine

351

BH₃NH₃

borane ammonia

¹A₁

C_3v

352

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

353

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

354

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

355

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

356

N₂H₇⁺

ammonia ammonium dimer

357

LiO

lithium oxide

²Σ

C_∞v

358

LiS

Lithium monosulfide

²Π

C_∞v

359

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

360

NaO

sodium monoxide

²Σ

C_∞v

361

NaS

Sodium sulfide

²Π

C_∞v

362

LiSe

Lithium monoselenide

363

BeO

beryllium oxide

¹Σ

C_∞v

364

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

365

boron monoxide

²Σ

C_∞v

366

ScO

Scandium monoxide

²Σ

C_∞v

367

GaO

Gallium monoxide

²Σ

C_∞v

368

GaS

Gallium monosulfide

369

Carbon monoxide

¹Σ

C_∞v

370

Carbon monoxide

³Π

C_∞v

371

CO^-

carbon monoxide anion

²Π

C_∞v

372

CO⁺

carbon monoxide cation

²Σ

C_∞v

373

SiO

Silicon monoxide

¹Σ

C_∞v

374

SiS

silicon monosulfide

¹Σ

C_∞v

375

TiO

Titanium monoxide

³Δ

C_∞v

376

CSe

Carbon monoselenide

¹Σ

C_∞v

377

GeO

Germanium monoxide

¹Σ

C_∞v

378

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

379

GeS

Germanium monosulfide

¹Σ

C_∞v

380

SiSe

Silicon Monoselenide

381

SiSe⁺

Silicon Monoselenide cation

382

GeSe

Germanium monoselenide

383

Nitric oxide

²Π

C_∞v

384

NO^-

nitric oxide anion

³Σ

C_∞v

385

NO⁺

nitric oxide cation

¹Σ

C_∞v

386

Mononitrogen monosulfide

²Π

C_∞v

387

NS^-

nitrogen sulfide anion

³Σ

C_∞v

388

Phosphorus monoxide

²Π

C_∞v

389

phosphorus sulfide

²Σ

C_∞v

390

Vanadium monoxide

⁴Σ^-

391

NSe

Nitrogen monoselenide

²Π

C_∞v

392

AsS

Arsenic monosulfide

²Π

C_∞v

393

PSe

Phosphorus monoselenide

²Π

C_∞v

394

AsSe

Arsenic monoselenide

²Π

C_∞v

395

O₂

Oxygen diatomic

³Σ_g

D_∞h

396

O₂

Oxygen diatomic

¹Δ_g

D_∞h

397

O₂^-

oxygen diatomic anion

²Π

D_∞h

398

O₂^--

dioxygen dianion

399

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

400

Sulfur monoxide

³Σ

C_∞v

401

Sulfur monoxide

¹Σ

C_∞v

402

SO⁺

sulfur monoxide cation

²Π

C_∞v

403

S₂

Sulfur diatomic

³Σ_g

D_∞h

404

SeO

Selenium monoxide

³Σ

C_∞v

405

Se₂

Selenium diatomic

³Σ_g

D_∞h

406

LiOH

lithium hydroxide

¹Σ

C_∞v

407

BeOH

beryllium monohydroxide

²A^'

C_s

408

BeOH

beryllium monohydroxide

²Σ

C_∞v

409

HBO

Boron hydride oxide

¹Σ

C_∞v

410

HBS

hydrogen boron sulfide

¹Σ

C_∞v

411

COH

Hydroxymethylidyne

412

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

413

HCO

Formyl radical

²A^'

C_s

414

HCO^-

formyl anion

¹A^'

C_s

415

HCO⁺

Formyl cation

¹Σ

C_∞v

416

HNO

Nitrosyl hydride

¹A^'

C_s

417

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

418

NOH

Hydroxyimidogen

³A^"

C_s

419

NOH⁺

O-protonated nitric oxide

²A^'

C_s

420

HNS^-

Sulfur imide anion

²A

C_s

421

HO₂

Hydroperoxy radical

²A^"

C_s

422

HO₂⁺

Hydroperoxy cation

³A^"

C_s

423

HSO⁺

Sulfur Monoxide, S-protonated

424

SOH

Sulfur Hydroxide

425

SOH⁺

Sulfur Monoxide, protonated

426

HS₂

Thiosulfeno radical

²A^"

C_s

427

H₂CO

Formaldehyde

¹A₁

C_2v

428

H₂CO^-

formaldehyde anion

²A^'

C_s

429

H₂CO^-

formaldehyde anion

430

H₂CO⁺

formaldehyde cation

²B₂

C_2v

431

HOCH

hydroxycarbene

¹A^'

CS trans

432

HOCH

hydroxycarbene

¹A^'

CS cis

433

H₂CS

Thioformaldehyde

¹A₁

C_2v

434

H₂CS^-

thioformaldehyde anion

435

H₂CS^-

thioformaldehyde anion

436

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

437

H₂CSe

Selenoformaldehyde

438

H₂NO

nitroxide

²B₁

C_2v

439

H₂NO

nitroxide

²A^'

C_s

440

H₂O₂

Hydrogen peroxide

¹A

C₂

441

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

442

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

443

H₂OO

water oxide

444

HOSH

hydrogen thioperoxide

445

H₂S₂

Disulfane

¹A

C₂

446

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

447

H₂Se₂

hydrogen diselenide

448

CH₂OH

Hydroxymethyl radical

²A

C₁

449

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

450

CH₃O^-

methoxy anion

¹A₁

C_3v

451

CH₃O⁺

Methoxy cation

³A₁

C_3v

452

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

453

NH₂OH

hydroxylamine

¹A^'

C_s

454

NH₂OH⁺

Hydroxylamine cation

455

NH₃O

Ammonia Oxide

¹A₁

C_3v

456

H₂POH

Phosphinous acid

¹A₁^'

CS trans

457

H₂POH

Phosphinous acid

¹A₁^'

CS cis

458

H₃PO

Phosphine oxide

¹A₁

C_3v

459

NH₂SH

Thiohydroxylamine

460

NH₂SH

Thiohydroxylamine

461

NH₃S

sulfidoazane

462

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

463

CH₃OH

Methyl alcohol

¹A^'

C_s

464

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

465

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

466

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

467

CH₃OH⁺

Methyl alcohol cation

²A

C₁

468

CH₃SH

Methanethiol

¹A^'

C_s

469

CH₃SH⁺

Methanethiol cation

²A^"

C_s

470

SiH₃OH

silanol

471

NH₂OH₂⁺

protonated hydroxylamine

472

NH₃OH⁺

N-protonated hydroxylamine

473

H₂OH₂O

water dimer

¹A^'

C_s

474

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

475

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

476

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

477

LiF

lithium fluoride

¹Σ

C_∞v

478

LiCl

lithium chloride

¹Σ

C_∞v

479

NaF

sodium fluoride

¹Σ

C_∞v

480

NaF⁺

sodium fluoride cation

²Σ

C_∞v

481

NaCl

Sodium Chloride

¹Σ

C_∞v

482

LiBr

Lithium Bromide

¹Σ

C_∞v

483

LiF⁺

lithium fluoride cation

²Π

C_∞v

484

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

485

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

486

TiCl

Titanium Monochloride

⁴Σ

C_∞v

487

ZnF

Zinc monofluoride

²Σ

C_∞v

488

Boron monofluoride

¹Σ

C_∞v

489

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

490

AlCl

Aluminum monochloride

¹Σ

C_∞v

491

ScF

Scandium monofluoride

¹Σ

C_∞v

492

BBr

Boron monobromide

¹Σ

C_∞v

493

GaF

Gallium monofluoride

¹Σ

C_∞v

494

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

495

AlBr

Aluminum monobromide

496

GaCl

Gallium monochloride

¹Σ_G

C_∞v

497

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

498

GaBr

Gallium monobromide

499

Fluoromethylidyne

²Π

C_∞v

500

SiF

silicon monofluoride

²Π

C_∞v

501

SiF^-

silicon monofluoride anion

³Σ

C_∞v

502

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

503

SiCl

Clorosilylidyne

²Π

C_∞v

504

CBr

Carbon monobromide

²Π

C_∞v

505

GeF

Germanium monofluoride

²Π

C_∞v

506

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

507

GeCl

Germanium monochloride

²Π

C_∞v

508

GeCl⁺

Germanium monochloride cation

509

SiBr

Silicon monobromide

²Π

C_∞v

510

SiBr⁺

Silicon monobromide cation

511

NCl

nitrogen monochloride

³Σ

C_∞v

512

AsF

Arsenic monofluoride

³Σ

C_∞v

513

AsF

Arsenic monofluoride

¹Δ

C_∞v

514

NBr

nitrogen monobromide

³Σ^-

C_∞v

515

AsCl

Arsenic monochloride

³Σ

C_∞v

516

PBr

Phosphorus monobromide

517

Oxygen monofluoride

²Π

C_∞v

518

ClO

Monochlorine monoxide

²Π

C_∞v

519

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

520

Monosulfur monofluoride

²Π

C_∞v

521

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

522

SCl

sulfur monochloride

²Π

C_∞v

523

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

524

BrO

Bromine monoxide

²Π

C_∞v

525

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

526

BrO⁺

Bromine monoxide cation

527

SeF

Selenium monofluoride

²Π

C_∞v

528

SBr

Sulfur monobromide radical

529

SBr⁺

Sulfur monobromide cation

530

SeCl

Selenium monochloride

²Π

C_∞v

531

SeBr

Selenium monobromide

532

BrCl

Bromine monochloride

¹Σ

C_∞v

533

F₂

Fluorine diatomic

¹Σ_g

D_∞h

534

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

535

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

536

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

537

ClF⁺

clorine monofluoride cation

²Π

C_∞v

538

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

539

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

540

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

541

BrF

Bromine monofluoride

¹Σ

C_∞v

542

Br₂

Bromine diatomic

¹Σ_g

D_∞h

543

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

544

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

545

HCF

Fluoromethylene

¹A^'

C_s

546

HCF

Fluoromethylene

³A^"

C_s

547

HCCl

Chloromethylene

¹A^'

C_s

548

HCCl

Chloromethylene

³A^"

C_s

549

HSiF

fluorosilylene

550

HSiCl

Chlorosilylene

551

HSiBr

monobromosilylene

552

CHBr

bromomethylene

¹A^'

C_s

553

CHBr

bromomethylene

³A^"

C_s

554

HOF

Hypofluorous acid

¹A^'

C_s

555

HOCl

hypochlorous acid

¹A^'

C_s

556

HOCl⁺

hypochlorous acid cation

557

HOBr

Hypobromous acid

¹A^'

C_s

558

HOBr⁺

Hypobromous acid cation

²A^"

C_s

559

F₂H⁺

Fluorine, protonated

¹A^'

C_s

560

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

561

ClFH⁺

Chlorine fluoride, F-protonated

562

FClH⁺

Chlorine fluoride, Cl-protonated

563

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

564

CH₂Br

bromomethyl radical

²A^'

C_s

565

CH₂Br

bromomethyl radical

566

CH₂F

fluoromethyl radical

²A

C_s

567

CH₂F⁺

fluoromethyl cation

568

CH₂Cl⁺

chloromethyl cation

569

CH₂Cl

chloromethyl radical

²A^'

C_s

570

CH₂Cl

chloromethyl radical

²B₁

C_2v

571

NH₂Cl

chloramine

¹A^'

C_s

572

CH₃F⁺

methyl fluoride cation

573

CD₃F

methylfluoride-d3

¹A₁

C_3v

574

CH₃F

Methyl fluoride

¹A₁

C_3v

575

CD₃Cl

methyl chloride d3

¹A₁

C_3v

576

CH₃Cl

Methyl chloride

¹A₁

C_3v

577

CH₃Cl⁺

Methyl chloride cation

578

SiH₃F

monofluorosilane

¹A₁

C_3v

579

SiH₃Cl

chlorosilane

¹A₁

C₁

580

CH₃Br

methyl bromide

¹A₁

C_3v

581

GeH₃F

monofluorogermane

582

GeH₃Cl

monochlorogermane

583

SiH₃Br

bromosilane

¹A₁

C_3v

584

NH₃Cl⁺

protonated monochloroammonia

585

CH₃ClH⁺

methyl chloride, protonated

586

NH₄Cl

Ammonium chloride

587

LiNe⁺

Lithium Neon cation

588

Ne₂

Neon diatomic

¹Σ_g

D_∞h

589

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

590

Ar₂

Argon diatomic

¹S_g

D_∞h

591

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

592

Li₃

Lithium trimer

²B₂

C_2v

593

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

594

C₃

carbon trimer

¹Σ_g

D_∞h

595

C₃

carbon trimer

¹A₁

C_2v

596

SiC₂

Silicon dicarbide

597

C₃H₃

cyclopropenyl radical

²A^'

C_s

598

C₃H₄

cyclopropene

¹A₁

C_2v

599

CH₂CCH₂

allene

¹A₁

D_2d

600

CH₃CCH

propyne

¹A^'

C_3v

601

C₃H₅

Allyl radical

²A₂

C_2v

602

C₃H₅

Allyl radical

²A^"

C_s

603

C₃H₅⁺

Allyl cation

¹A₁

C_2v

604

CH₃CHCH

1-propenyl radical

²A^'

C_s

605

C₃H₆

Cyclopropane

¹A₁^'

D_3h

606

CH₂CHCH₃

Propene

¹A^'

C_s

607

C₃H₇

n-Propyl radical

²A^"

C₁

608

C₃H₇⁺

cyclopropane, protonated

609

CH₃CHCH₃

Isopropyl radical

²A

C₂

610

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

611

C₃H₈

Propane

¹A₁

C_2v

612

Si₃H₈

trisilane

613

LiCN

lithium cyanide

¹Σ

C*V LiCN

614

LiCN

lithium cyanide

¹A^'

C_s

615

LiCN

lithium cyanide

¹Σ

C*V LiNC

616

NaCN

Sodium Cyanide

¹Σ

C_∞v

617

NaCN

Sodium Cyanide

¹A

C_s

618

NaCN

Sodium Cyanide

¹Σ

C_∞v

619

ZnCN

Zinc monocyanide

²Σ

C_∞v

620

ZnNC

Zinc isocyanide

²Σ

C_∞v

621

AlCN

Aluminum monocyanide

622

AlNC

Aluminum isocyanide

623

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

624

CNN

Diazocarbene

625

NCN

Cyanoimidogen

³Σ_g

D_∞h

626

NCN

Cyanoimidogen

¹Σ_g

D_∞h

627

N₃

azide radical

²Π_g

D_∞h

628

N₃⁺

azide cation

³Σ_g

D_∞h

629

N₃⁺

azide cation

³Σ

C_∞v

630

HCCN

cyanomethylene

³A^"

C_s

631

HCCN

cyanomethylene

³Σ

C_∞v

632

HCCN

cyanomethylene

633

HN₃

hydrogen azide

¹A^'

C_s

634

HN₃⁺

Hydrazoic acid cation

635

HNCNH

diiminomethane

¹A

C₂

636

NH₂CN

cyanamide

¹A₁

C_2v

637

HNNNH⁺

1,2-Triazadienium

638

NH₂NN⁺

hydrazoic acid, protonated

639

CH₃CN

Acetonitrile

¹A₁

C_3v

640

CH₃CN^-

acetonitrile anion

²E

C_3v

641

CH₃CN^-

acetonitrile anion

²A^'

C_s

642

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

643

CHNCH₂

2H-Azirine

644

CHNHCH

1H-Azirine

645

H₂CCNH

Ethenimine

646

H₂CNCH

methyleneaminomethylene

647

HCCNH₂

Ethynamine

648

HCNCH₂⁺

2H-Azirine cation

649

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

650

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

651

NH₂CNH⁺

cyanamide, cn protonated

652

NH₃CN⁺

cyanamide, amine protonated

653

CH₂CHNH

vinylazine

²A^"

CS cis

654

CH₂CHNH

vinylazine

²A^"

CS trans

655

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

656

CH₃CHNH

ethanimine

¹A^'

CS NH down

657

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

658

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

659

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

660

CH₃CH₂NH₂

Ethylamine

661

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

662

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

663

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

664

Li₂O

dilithium oxide

¹Σ_g

D_∞h

665

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

666

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

667

Li₂S

dilithium sulfide

¹A₁

C_2v

668

Na₂O

disodium monoxide

¹Σ_g

Linear

669

Na₂O

disodium monoxide

¹A₁

C_2v

670

Na₂S

Sodium sulfide

671

Na₂S

Sodium sulfide

672

LiO₂

Lithium dioxide

673

NaO₂

Sodium superoxide

674

CCO

Dicarbon monoxide

³Σ

C_∞v

675

CCO

Dicarbon monoxide

¹Π

C_∞v

676

NCO

isocyanato radical

²Π

C_∞v

677

N₂O

Nitrous oxide

¹Σ

C_∞v

678

N₂O^-

Nitrous oxide anion

²A^'

C_s

679

NNS

Nitrogen sulfide

¹Σ

C_∞v

680

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

681

CO₂

Carbon dioxide

¹Σ_g

D_∞h

682

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

683

OCS

Carbonyl sulfide

¹Σ

C_∞v

684

CS₂

Carbon disulfide

¹Σ_g

D_∞h

685

CS₂^-

Carbon disulfide anion

²A₁

C_2v

686

TiO₂

Titanium dioxide

¹A₁

C_2v

687

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

688

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

689

OCSe

Carbonyl selenide

¹Σ

C_∞v

690

SCSe

Carbon sulfide selenide

691

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

692

CSe₂

Carbon diselenide

¹A₁

D_∞h

693

NO₂

Nitrogen dioxide

²A₁

C_2v

694

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

695

NSO

sulfinyl amidogen

696

SNO

Nitrogen oxide sulfide

697

AsO₂

Aresenic dioxide

²A₁

C_2v

698

O₃

Ozone

¹A₁

C_s

699

SO₂

Sulfur dioxide

¹A₁

C_2v

700

SSO

Disulfur monoxide

¹A^'

C_s

701

S₃

Sulfur trimer

¹A₁

C_2v

702

S₃

Sulfur trimer

703

S₃^-

Sulfur trimer anion

²B₁

C_2v

704

S₃⁺

Sulfur trimer cation

²B₂

C_2v

705

SeO₂

Selenium dioxide

¹A₁

C_2v

706

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

707

HCCO

ketenyl radical

²Π

C_∞v

708

HCCO

ketenyl radical

²A^"

C_s

709

HCNO

fulminic acid

¹Σ

C_∞v

710

HCNO

fulminic acid

¹A^'

C_s

711

HNCS

Isothiocyanic acid

712

HSCN

thiocyanic acid

¹A^'

C_s

713

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

714

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

715

HCOO

formate neutral radical

²A^'

C_s

716

HOCO

Hydrocarboxyl radical

¹A^'

cis

717

HOCO

Hydrocarboxyl radical

¹A^'

trans

718

O₃H⁺

protonated ozone

¹A^'

C_s

719

O₃H⁺

protonated ozone

720

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

721

C₂H₂O

Oxirene

¹A₁

C_2v

722

CH₂CO

Ketene

¹A₁

C_2v

723

CH₂CS

Thioketene

724

Be(OH)₂

Beryllium hydroxide

725

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

726

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

727

NH₂NO

Nitrosamide

¹A

C₁

728

H₂COO

Dioxymethyl radical

²A^'

C_s

729

H₂COO⁺

dioxymethyl cation

²A^'

C_s

730

HCOOH

Formic acid

¹A^'

C_s

731

HCOOH

Formic acid

732

H₂O₃

Hydrogen trioxide

¹A

C₂

733

HSSSH

trisulfane

¹A

C₂

734

HSSSH

trisulfane

¹A^'

C_s

735

NaOCH₃

Sodium methoxide

¹A₁

C_3v

736

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

737

BH₃CO

Borane carbonyl

¹A₁

C_3v

738

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

739

CH₂COH⁺

ketene, protonated

740

CH₂NOH

formaldoxime

¹A^'

C_s

741

CH₃NO

nitrosomethane

¹A^'

C_s

742

CHONH₂

formamide

¹A^'

Planar

743

CHONH₂

formamide

¹A

Non-Planar

744

CNOH₃

1,2-oxaziridine

¹A

C₁

745

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

746

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

747

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

748

CHSNH₂

thioformamide

749

NHCHSH

Methanimidothioic acid

750

C₂H₄O

Ethylene oxide

¹A₁

C_2v

751

C₂H₄O⁺

ethylene oxide cation

752

CH₃CHO

Acetaldehyde

¹A^'

C_s

753

CH₃CHO⁺

acetaldehyde cation

754

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

755

C₂H₄S

Thiirane

¹A₁

C_2v

756

CH₂CHSH

Ethenethiol

757

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

758

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

759

NH₂CHOH⁺

Formamide, O-protonated

760

CH₂(OH)₂

methanediol

¹A

C₂

761

CH₃SSH

Hydrogen methyl disulfide

762

HSCH₂SH

Methanedithiol

763

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

764

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

765

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

766

CH₃CH₂O

Ethoxy radical

²A^'

C_s

767

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

768

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

769

CH₃OCH₂

methoxymethyl radical

²A

C₁

770

NH₂CH₂OH

aminomethanol

771

CH₃CH₂OH

Ethanol

¹A^'

C_s

772

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

773

CH₃CH₂SH

ethanethiol

¹A^'

C_s

774

CH₃CH₂SH

ethanethiol

¹A

C₁

775

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

776

CH₃SCH₃⁺

dimethyl sulfide cation

777

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

778

CuF₂

Copper difluoride

²Π_g

D_∞h

779

CNF

iso cyanogen fluoride

¹Σ

C_∞v

780

BrCN

Cyanogen bromide

¹Σ

C_∞v

781

FBO

Boron monofluoride monoxide

782

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

783

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

784

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

785

BeBr₂

Beryllium bromide

786

FCO

Carbonyl fluoride

²A^'

C_s

787

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

788

ClCO

carbonyl monochloride

²A^'

C_s

789

BF₂

Boron difluoride radical

²A₁

C_2v

790

FNO

Nitrosyl fluoride

¹A^'

C_s

791

ClNO

Nitrosyl chloride

¹A^'

C_s

792

FNS

Thionitrosyl fluoride

¹A^'

C_s

793

FSN

Thiazyl fluoride

¹A^'

C_s

794

OPCl

Phosphorus oxychloride

795

CF₂

Difluoromethylene

¹A₁

D_∞h

796

CFCl

chlorofluoromethylene

¹A^'

C_s

797

SiF₂

Silicon difluoride

¹A₁

C_2v

798

SiF₂

Silicon difluoride

³B₁

C_2v

799

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

800

GeF₂

Germanium difluoride

¹A₁

C_2v

801

GeCl₂

Germanium dichloride

¹A₁

C_2v

802

CBr₂

dibromomethylene

¹A₁

C_2v

803

CBr₂

dibromomethylene

³B₁

C_2v

804

FOO⁺

Fluorine dioxide cation

805

OClO

Chlorine dioxide

²B₁

D_∞h

806

OClO^-

Chlorine dioxide anion

¹A^'

C_s

807

ClSO

Sulfur chloride oxide

²A^"

C_s

808

BrOO

Bromine dioxide

809

OBrO

Bromine dioxide radical

²B₁

C_2v

810

PF₂

Phosphorus difluoride

811

PF₂⁺

Phosphorus difluoride cation

812

FClO

chlorosyl fluoride

¹A^'

C_s

813

ClOF

Chlorine hypofluorite

¹A^'

C_s

814

SF₂

sulfur difluoride

¹A₁

C_2v

815

SF₂^-

sulfur difluoride anion

²A^'

C_s

816

SF₂^-

sulfur difluoride anion

²Π

D_∞h

817

SCl₂

Sulfur dichloride

¹A₁

C_2v

818

SeF₂

Selenium difluoride

819

SeCl₂

Selenium Dichloride

820

SBr₂

Sulfur dibromide

821

SeBr₂

Selenium dibromide

822

F₃^-

trifluoride anion

¹Σ_g

D_∞h

823

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

824

Br₃^-

tribromide anion

825

SFCl

Sulfur chloride fluoride

826

HCCF

Fluoroacetylene

¹Σ

C_∞v

827

HCCCl

Chloroacetylene

¹Σ

C_∞v

828

HCCBr

bromoacetylene

¹Σ

C_∞v

829

HFCO⁺

formyl fluoride cation

²A^'

C_s

830

CHCl₂

dichloromethyl radical

²B₁

C_2v

831

CHCl₂

dichloromethyl radical

²A^'

C_s

832

CHF₂

difluoromethyl radical

²A

C_s

833

CHF₂⁺

difluoromethyl cation

834

CHFCl

Chlorofluoromethyl radical

835

CHFCl⁺

Chlorofluoromethyl cation

836

CHCl₂⁺

dichloromethyl cation

837

CHBr₂

dibromomethyl radical

838

NHF₂

difluoramine

839

NHCl₂

dichloroamine

840

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

841

SiH₂F₂

difluorosilane

842

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

843

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

844

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

845

CH₂Br₂

dibromomethane

¹A₁

C_2v

846

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

847

CH₃MgBr

Methyl Magnesium Bromide

848

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

849

CH₂FOH

fluoromethanol

850

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

851

CHClCH₃

1-chloroethyl radical

²A

C₁

852

C₂H₅Br

Ethyl bromide

¹A^'

C_s

853

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

854

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

855

C₄

Carbon tetramer

³Σ_g

D_∞h

856

C₄

Carbon tetramer

857

C₄H₂

Diacetylene

¹Σ_g

D_∞h

858

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

859

C₄H₄

cyclobutadiene

¹A_g

D_2h

860

C₄H₄

Tetrahedrane

861

C₄H₆

1-Methylcyclopropene

¹A

C₁

862

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

863

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

864

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

865

C₄H₈

methylcyclopropane

¹A^'

C_s

866

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

867

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

868

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

869

Li₃N

trilithium nitride

¹A^'

D_3h

870

Li₃N

trilithium nitride

¹A₁

C_3v

871

C₂N₂

Cyanogen

¹Σ_g

D_∞h

872

As₄

Arsenic tetramer

¹A₁

T_d

873

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

874

H₂CNCN

cyanamide, methylene

875

HNCCNH

Ethenediimine

876

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

877

CH₃N₃

methyl azide

¹A^'

C_s

878

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

879

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

880

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

881

C₂H₅CN

ethyl cyanide

¹A^'

C_s

882

CH₅N₃

Guanidine

¹A

C₁

883

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

884

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

885

H₂NCHCHNH₂

diaminoethylene

886

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

887

CH₆N₃⁺

guanidinium

¹A₁

D₃

888

CH₇N₃

triaminomethane

889

C₄H₈

cyclobutane

¹A₁

D_2d

890

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

891

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

892

N(SiH₃)₃

trisilylamine

893

(CH₃)₃NH⁺

protonated trimethyl amine

894

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

895

C₃O

Tricarbon monoxide

¹Σ

C_∞v

896

ONNO

NO dimer

¹A_g

trans C2H

897

ONNO

NO dimer

¹A₁

cis C2V

898

S₂N₂

Disulfur dinitride

¹A_G

D_2h

899

CS₃^--

Carbonotrithioate

900

NO₃^-

nitrate anion

¹A₁^'

D_3h

901

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

902

SO₃

Sulfur trioxide

¹A₁^'

D_3h

903

SO₃^--

Sulfate dianion

904

SeO₃

selenium trioxide

¹A₁^'

D_3h

905

S₄

Sulfur tetramer

906

S₄

Sulfur tetramer

907

S₄

Sulfur tetramer

908

HNO₃

Nitric acid

¹A^'

C_s

909

HSO₃

Hydroxysulfonyl radical

²A

C₁

910

NH₂NO₂

nitramide

¹A^'

C_s

911

C₃H₂O

Propadienal

912

C₃H₂O

Propadienal

913

C₂H₂O₂

Ethanedial

¹A_g

C_2h

914

H₂CO₃

Carbonic acid

¹A₁

C_2v

915

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

916

H₂SO₃

Sulfurous acid

¹A^'

C_s

917

C₂H₃NO

Nitrosoethylene

918

CH₃NCO

methylisocyante

919

HOCH₂CN

cyanomethanol

920

CH₃NO₂

Methane, nitro-

¹A^'

C_s

921

NH₂COOH

Carbamic acid

¹A^'

C_s

922

NH₂COOH

Carbamic acid

¹A

C₁

923

H₃AlO₃

Aluminum hydroxide

924

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

925

CH₂CHCHO

Acrolein

¹A^'

C_s

926

CH₂CHCHO

Acrolein

927

NH₂CONH₂

Urea

¹A

C₂

928

NH₂CONH₂

Urea

¹A^'

C_s

929

NH₂CONH₂

Urea

¹A₁

C_2v

930

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

931

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

932

CH₃COCH₂

Acetonyl radical

²A^"

C_s

933

CH₂C(OH)NH₂

1-amino vinyl alchohol

934

CH₃C(OH)=NH

Ethaninidic acid

935

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

936

HCONHCH₃

N-methylformamide

¹A^'

CS cis

937

HCONHCH₃

N-methylformamide

¹A^'

CS trans

938

CH₃CSNH₂

Ethanethioamide

939

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

940

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

941

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

942

C₃H₅OH

Cyclopropanol

¹A

C₁

943

C₃H₆O

2-Propen-1-ol

¹A

C₁

944

C₃H₆O

Acetone enol

¹A^'

C_s

945

C₃H₆O

Oxetane

¹A₁

C_2v

946

C₃H₆O

Oxetane

¹A^'

C_s

947

CH₃CH₂CHO

Propanal

¹A^'

C_s

948

CH₃COCH₃

Acetone

¹A₁

C_2v

949

CH₃COCH₃^-

acetone anion

²A^'

C_s

950

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

951

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

952

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

953

C₃H₇OH

1-Propanol

954

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

955

Li₂F₂

Lithium fluoride dimer

956

FNO₂

Nitryl fluoride

¹A₁

C_2v

957

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

958

ClONO

chlorine nitrite

¹A^'

CS cis

959

CF₂O

Carbonic difluoride

¹A₁

C_2v

960

CF₂O⁺

Carbonic difluoride cation

961

Cl₂CS

Thiophosgene

¹A₁

C_2v

962

BF₃

Borane, trifluoro-

¹A^'

D_3h

963

BF₃⁺

boron trifluoride cation

²B₂

C_2v

964

BF₃⁺

boron trifluoride cation

965

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

966

BClF₂

Chlorodifluoroborane

967

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

968

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

969

BCl₃⁺

Boron Trichloride cation

970

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

971

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

972

BBr₃

Boron tribromide

¹A₁^'

D_3h

973

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

974

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

975

CF₂Cl

difluorochloromethyl radical

976

SiF₃

Silicon trifluoride radical

²A₁

C_3v

977

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

978

CFCl₂

dichlorofluoromethyl radical

979

CBr₃

tribromomethyl radical

980

FOOF

Perfluoroperoxide

¹A

C₂

981

ClO₂F

Chloryl fluoride

¹A^'

C_s

982

F₂SO

Thionyl Fluoride

¹A^'

C_s

983

ClOOCl

Dichlorine dioxide

¹A

C₂

984

SSCl₂

Thiothionyl chloride

985

NF₃

Nitrogen trifluoride

¹A₁

C_3v

986

NCl₃

nitrogen trichloride

¹A₁

C_3v

987

AsCl₃

Arsenous trichloride

¹A₁

C_3v

988

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

989

PBr₃

Phosphorus tribromide

¹A₁

C_3v

990

SF₃

Sulfur trifluoride

²A^'

C_s

991

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

992

ClF₃

Chlorine trifluoride

¹A₁

C_2v

993

HClO₃

Chloric Acid

¹A^'

C_s

994

HClO₃

Chloric Acid

¹A

C₁

995

CHF₃

Methane, trifluoro-

¹A₁

C_3v

996

SiHF₃

trifluorosilane

997

CDCl₃

trichloromethane-d

¹A₁

C_3v

998

CHCl₃

Chloroform

¹A₁

C_3v

999

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1000

CHFClBr

fluorochlorobromomethane

¹A

C₁

1001

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1002

CHBr₂F

dibromofluoromethane

1003

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1004

AsF₃H⁺

Arsenic trifluoride, protonated

1005

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1006

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1007

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1008

CHBrCHBr

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

1009

CHBrCHBr

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

1010

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1011

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1012

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1013

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1014

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1015

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1016

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1017

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1018

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1019

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1020

CH₂CHCH₂F

Allyl Fluoride

1021

CH₂CHCH₂F

Allyl Fluoride

1022

CH₃CHCHF

trans-1-Fluoro-1-propene

1023

CH₂FCH₂OH

2-fluoroethanol

1024

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1025

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1026

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1027

CH₂FCH₂CH₃

1-Fluoropropane

1028

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1029

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1030

B₅H₉

pentaborane9

1031

C₅H₄

pentatetraene

1032

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1033

C₅H₆

Propellane

¹A₁

D_3h

1034

C₅H₈

1-pentyne

¹A^'

C_s

1035

C₅H₈

Bicyclo[1.1.1]pentane

1036

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1037

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1038

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1039

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1040

C₄H₄N

pyrrolide radical

²A₂

C_2v

1041

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1042

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1043

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1044

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1045

C₄H₅N

Pyrrole

¹A₁

C_2v

1046

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1047

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1048

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1049

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1050

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1051

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1052

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1053

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1054

B₂O₃

diboron trioxide

1055

B₂O₃

diboron trioxide

1056

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1057

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1058

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1059

HOONO₂

peroxy nitric acid

¹A

C₁

1060

HSO₄^-

bisulfate anion

¹A^'

C_s

1061

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1062

CHOCOOH

oxo acetic acid

¹A^'

C_s

1063

CHOOCHO

diformyl ether

1064

H₂SeO₄

Selenic acid

¹A

C₂

1065

C₃H₃NO

Isoxazole

¹A^'

C_s

1066

C₃H₃NO

Oxazole

¹A^'

C_s

1067

C₃H₃NS

Thiazole

1068

H₃PO₄

Phosphoric Acid

¹A

C₃

1069

C₄H₄O

Furan

¹A₁

C₂

1070

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1071

C₄H₄Se

selenophene

1072

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1073

HOCHCCHOH

allenediol

¹A

C₂

1074

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1075

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1076

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1077

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1078

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1079

CH₂CHSCHCH₂

Divinyl sulfide

1080

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1081

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1082

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1083

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1084

C₄H₁₀O

1-Butanol

¹A^'

C_s

1085

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1086

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1087

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1088

C₄H₉SH

1-Butanethiol

1089

BrONO₂

Bromine nitrate

¹A^'

C_s

1090

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1091

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1092

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1093

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1094

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1095

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1096

CCl₄

Carbon tetrachloride

¹A₁

T_d

1097

CBrCl₂F

bromodichlorofluoromethane

1098

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1099

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1100

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1101

CBr₂ClF

dibromochlorofluoromethane

1102

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1103

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1104

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1105

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1106

GeBr₄

Germanium tetrabromide

1107

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1108

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1109

SeF₄

Selenium tetrafluoride

1110

SCl₄

Sulfur tetrachloride

1111

HClO₄

perchloric acid

¹A

C_s

1112

CF₃OH

trifluoromethanol

¹A^'

C_s

1113

CH₂ClCCCl

1,3-dichloropropyne

1114

CHCl₂CCH

3,3-dichloropropyne

1115

CHCl₂CHO

dichloroacetaldehyde

1116

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1117

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1118

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1119

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1120

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1121

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1122

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1123

CH₂FCH₂CH₂F

1,3-difluoropropane

1124

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1125

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1126

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1127

C₂H₂N₂O

Furazan

1128

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1129

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1130

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1131

C₆H₅^-

phenyl anion

¹A₁

C_2v

1132

C₆H₆

Prismane

1133

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1134

C₆H₆

Benzene

¹A_1g

D_6h

1135

C₆H₆

Benzvalene

¹A₁

C_2v

1136

C₆H₆

Dewar Benzene

1137

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1138

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1139

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1140

C₆H₈

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

¹A^'

C_2h

1141

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1142

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1143

C₆H₁₂

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

¹A^'

C_s

1144

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1145

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1146

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1147

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1148

C₆H₁₂

hex-1-ene

¹A^'

C_s

1149

N₃P₃

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

1150

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1151

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1152

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1153

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1154

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1155

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1156

C₃H₂O₃

vinylene carbonate

1157

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1158

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1159

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1160

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1161

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1162

C₅H₆O

2H-Pyran

1163

C₅H₆O

2-methylfuran

¹A^'

C_s

1164

C₅H₆O

3-Methylfuran

¹A^'

C_s

1165

C₅H₆O

Pentadienal

1166

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1167

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1168

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1169

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1170

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1171

C₃H₇ONO

Propyl nitrite

¹A

C₁

1172

C₅H₈O

Cyclopentanone

¹A

C₂

1173

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1174

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1175

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1176

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1177

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1178

C₄F₂

difluorobutadiyne

1179

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1180

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1181

C₂ClF₃

Ethene, chlorotrifluoro-

1182

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1183

CFClCClF

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

¹A_G

C_2h

1184

CFClCFCl

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

¹A₁

C_2v

1185

C₂Br₄

tetrabromoethene

1186

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1187

SiF₅^-

silicon pentafluoride anion

1188

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1189

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1190

SF₅

Sulfur pentafluoride

²A₁

C_4v

1191

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1192

CHFClCHClF

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

¹A_G

C_i

1193

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1194

CHFClCHFCl

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

¹A

C₂

1195

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1196

CHCl₂CHCl₂

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

1197

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1198

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1199

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1200

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1201

C₄H₈O₂

Butanoic acid

¹A

C₁

1202

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1203

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1204

C₇H₁₄

cycloheptane

¹A

C₂

1205

CH(CN)₃

tricyanomethane

1206

HN=C=C(CN)₂

Dicyanoketenimine

1207

C₅H₄O₂

furfural

¹A^'

OCCO cis

1208

C₅H₄O₂

furfural

¹A^'

OCCO trans

1209

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1210

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1211

C₅H₈O₂

Acetylacetone

¹A

C₂

1212

C₇H₁₀

Norbornene

1213

C₆H₁₂O

Oxepane

1214

F₂CCCF₂

tetrafluoroallene

1215

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1216

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1217

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1218

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1219

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1220

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1221

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1222

C₈H₆

Calicene

¹A₁

C_2v

1223

C₈H₈

cubane

¹A_1G

O_h

1224

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1225

S₄N₄

Tetrasulfur tetranitride

1226

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1227

C₅H₉NO₂

Proline

¹A

C₁

1228

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1229

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1230

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1231

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1232

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1233

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1234

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1235

C₆H₄Cl₂

1,4-dichlorobenzene

1236

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1237

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1238

C(CN)₄

tetracyanomethane

¹A₁

T_d

1239

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1240

C₃F₆

hexafluoropropene

1241

C₈H₁₈O

1-Octanol

1242

C₁₀H₈

Azulene

¹A₁

C_2v

1243

C₁₀H₈

naphthalene

¹A_g

D_2h

1244

C₁₀H₁₀

bullvalene

1245

C₁₀H₂₂

Decane

¹A_G

C_2h

1246

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1247

C₄F₆

perfluorobutadiene

¹A

C₂

1248

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1249

C₁₂H₈

biphenylene

¹A_g

D_2h

1250

S₂F₁₀

disulphur decafluoride

1251

C₁₃H₁₀

Fluorene

1252

C₁₄H₁₄

Bibenzyl

¹A

C₂

1253

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1254

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1255

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1256

C₂₄H₁₂

Coronene

¹A_1G

D_6h

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	CaH	Calcium monohydride	cah
35	CaH⁺	Calcium monohydride cation	cah+
36	ZnH	Zinc monohydride	znh
37	CaH₂	Calcium Hydride	cah2
38	ZnH₂	Zinc hydride	znh2
39	B^-	Boron atom anion	b-
40	BH^-	boron monohydride anion	bh-
41	BH⁺	boron monohydride cation	bh+
42	AlH	aluminum monohydride	alh
43	AlH^-	aluminum monohydride anion	alh-
44	AlH⁺	aluminum monohydride cation	alh+
45	BH₂	boron dihydride	bh2
46	AlH₂	aluminum dihydride	alh2
47	AlH₂^-	aluminum dihydride anion	alh2-
48	AlH₂⁺	aluminum dihydride cation	alh2+
49	BH₃^-	boron trihydride anion	bh3-
50	AlH₃⁺	aluminum trihydride cation	alh3+
51	AlH₄^-	Aluminum tetrahydride anion	alh4-
52	C^-	Carbon atom anion	c-
53	Ti	Titanium atom	ti
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Sn	Tin atom	sn
57	Sn⁺	Tin cation	sn+
58	CH^-	methylidyne anion	ch-
59	CH⁺	Methylidyne cation	ch+
60	SiH₂^-	silicon dihydride anion	sih2-
61	SiH₂⁺	silicon dihydride cation	sih2+
62	SiH₃^-	Silyl anion	sih3-
63	CH₄⁺	Methane cation	ch4+
64	SiH₄⁺	Silane cation	sih4+
65	SnH₄	Stannane	snh4
66	N^-	Nitrogen atom anion	n-
67	P^-	Phosphorus atom anion	p-
68	P⁺	Phosphorus atom cation	p+
69	Sb	Antimony atom	sb
70	NH	Imidogen	nh
71	NH^-	Imidogen anion	nh-
72	NH⁺	imidogen cation	nh+
73	PH^-	phosphorus monohydride anion	ph-
74	PH⁺	phosphorus monohydride cation	ph+
75	SbH	Antimony monohydride	sbh
76	ND₂	Amidogen-d2	nd2
77	NH₂^-	amino anion	nh2-
78	PH₂	Phosphino radical	ph2
79	PH₂^-	Phosphino anion	ph2-
80	PH₂⁺	Phosphino cation	ph2+
81	AsH₂	Arsenic dihydride	ash2
82	ND₃	Ammonia-d3	nd3
83	SbH₃	Stibine	sbh3
84	O^-	Oxygen atom anion	o-
85	Cr	Chromium atom	cr
86	Te	Tellurium atom	te
87	Te⁺	Tellurium atom cation	te+
88	DO	Hydroxyl-d	od
89	DS	Mercapto-d	ds
90	TeH	Telluryl radical	teh
91	D₂O	Deuterium oxide	d2o
92	D₂S	Hydrogen sulfide-d2	d2s
93	H₂Te	Hydrogen Telluride	h2te
94	Mn	Manganese atom	mn
95	I	Iodine atom	iodine
96	I^-	Iodine atom anion	iodine-
97	I⁺	Iodine atom cation	iodine+
98	DF	Hydrofluoric acid-d	df
99	DCl	Hydrochloric acid-d	dcl
100	HI	Hydrogen iodide	hi
101	HI⁺	Hydrogen iodide cation	hi+
102	H₂F⁺	dihydrogen fluoride cation	h2f+
103	H₂I⁺	Iodonium	h2i+
104	Ne^-	Neon atom anion	ne-
105	Ar^-	Argon atom anion	ar-
106	Ar⁺	Argon atom cation	ar+
107	Fe	Iron atom	fe
108	Xe	Xenon atom	xe
109	NeH⁺	neon hydrogen cation	neh+
110	XeH⁺	Xenon, protonated	xeh+
111	Co	Cobalt atom	cobalt
112	Ni	Nickel atom	ni
113	Li₂^-	lithium diatomic anion	li2-
114	NaLi^-	lithium sodium anion	lina-
115	NaLi⁺	lithium sodium cation	lina+
116	LiK	Lithium Potassium	lik
117	NaK	Sodium Potassium	nak
118	NaK⁺	Sodium Potassium diatomic cation	nak+
119	K₂	Potassium diatomic	k2
120	Cu₂	Copper diatomic	cu2
121	Be₂^-	Beryllium diatomic anion	be2-
122	Be₂⁺	Beryllium diatomic cation	be2+
123	Mg₂^-	magnesium diatomic anion	mg2-
124	Mg₂⁺	magnesium diatomic cation	mg2+
125	Ca₂	Calcium diatomic	ca2
126	B₂^-	Boron diatomic anion	b2-
127	Al₂	Aluminum diatomic	al2
128	Al₂^-	aluminum diatomic anion	al2-
129	Al₂⁺	aluminum diatomic cation	al2+
130	CaC	Calcium monocarbide	cac
131	BC^-	boron monocarbide anion	bc-
132	BC⁺	boron monocarbide cation	bc+
133	C₂^-	carbon diatomic anion	c2-
134	SiC^-	silicon monocarbide anion	sic-
135	SiC⁺	silicon monocarbide cation	sic+
136	Si₂	Silicon diatomic	si2
137	Si₂^-	silcon diatomic anion	si2-
138	Si₂⁺	silcon diatomic cation	si2+
139	C₂H⁺	Ethynyl cation	c2h+
140	ZnCH₂	Zinc methylene	znch2
141	CCH₂	vinylidene	vinylidene
142	CuCH₃	monomethyl copper	cuch3
143	ZnCH₃	Zinc monomethyl	znch3
144	CH₃CH	methylmethylene	ch3ch
145	CH₂SiH₂	silaethylene	ch2sih2
146	C₂H₅⁺	Ethyl cation	c2h5+
147	CH₃SiH₃	methyl silane	ch3sih3
148	LiN⁺	Lithium Nitride cation	lin+
149	BeN^-	Beryllium mononitride anion	ben-
150	BN^-	boron nitride anion	bn-
151	AlN^-	aluminum mononitride anion	aln-
152	AlN⁺	aluminum mononitride cation	aln+
153	BN⁺	boron nitride cation	bn+
154	AlN	Aluminum nitride	aln
155	CN⁺	Cyano cation	cn+
156	CP	Carbon monophosphide	cp
157	CP^-	carbon monophosphide anion	cp-
158	CP⁺	carbon monophosphide cation	cp+
159	SiN	Silicon nitride	sin
160	SiN^-	silicon mononitride anion	sin-
161	SiN⁺	silicon mononitride cation	sin+
162	SiP^-	Silicon monophosphide anion	sip-
163	SiP⁺	Silicon monophosphide cation	sip+
164	TiN	Titanium mononitride	tin
165	PN^-	phosphorus nitride anion	pn-
166	PN⁺	phosphorus nitride cation	pn+
167	P₂^-	phosphorus diatomic anion	p2-
168	P₂⁺	phosphorus diatomic cation	p2+
169	SbN	Antimony nitride	sbn
170	As₂	Arsenic diatomic	as2
171	HNB	hydrogen nitrogen boron	hnb
172	HNC	hydrogen isocyanide	hnc
173	HCN^-	Hydrogen cyanide anion	hcn-
174	HCP	Phosphaethyne	hcp
175	NNH	Dinitrogen monohydride	nnh
176	HPO	Hydrogen phosphorus oxide	hpo
177	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
178	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
179	H₂CN⁺	hydrocyanonium cation	h2cn+
180	HCNH⁺	N-protonated HCN	hcnh+
181	P₂H₄	Diphosphine	p2h4
182	CH₃PH₂	Methyl phosphine	ch3ph2
183	CH₃NH₃⁺	protonated methylamine	ch3nh3+
184	LiO^-	lithium oxide anion	lio-
185	LiO⁺	lithium oxide cation	lio+
186	NaO^-	sodium oxide anion	nao-
187	NaO⁺	sodium oxide cation	nao+
188	KO	Potassium monoxide	ko
189	KO⁺	Potassium monoxide cation	ko+
190	CuO	Copper Monoxide	cuo
191	BeO^-	Beryllium monoxide anion	beo-
192	BeS	beryllium sulfide	bes
193	MgO	magnesium oxide	mgo
194	MgO^-	magnesium oxide anion	mgo-
195	MgO⁺	magnesium oxide cation	mgo+
196	CaO	Calcium monoxide	cao
197	MgS	magnesium sulfide	mgs
198	MgS^-	magnesium sulfide anion	mgs-
199	MgS⁺	magnesium sulfide cation	mgs+
200	CaS	Calcium sulfide	cas
201	ZnO	zinc monoxide	zno
202	ZnS	Zinc sulfide	zns
203	BeS^-	Beryllium monosulfide anion	bes-
204	BeS⁺	Beryllium monosulfide cation	bes+
205	BO^-	boron monoxide anion	bo-
206	AlO	Aluminum monoxide	alo
207	AlO^-	Aluminum monoxide anion	alo-
208	AlO⁺	aluminum monoxide cation	alo+
209	BS	boron sulfide	bs
210	BS^-	boron monosulfide anion	bs-
211	BS⁺	boron monosulfide cation	bs+
212	AlS	Aluminum sulfide	als
213	AlS^-	aluminum monosulfide anion	als-
214	AlS⁺	aluminum monosulfide cation	als+
215	BO⁺	boron monoxide cation	bo+
216	CS	carbon monosulfide	cs
217	CS^-	carbon monosulfide anion	cs-
218	CS⁺	carbon monosulfide cation	cs+
219	SiO^-	silicon monoxide anion	sio-
220	SiO⁺	silicon monoxide cation	sio+
221	SiS^-	silicon monosulfide anion	sis-
222	SiS⁺	silicon monosulfide cation	sis+
223	CSe^-	Carbon monoselenide anion	cse-
224	CSe⁺	Carbon monoselenide cation	cse+
225	NS⁺	nitrogen sulfide cation	ns+
226	PO^-	phosphorus monoxide anion	po-
227	PO⁺	phosphorus monoxide cation	po+
228	PS^-	phosphorus monosulfide anion	ps-
229	PS⁺	phosphorus monosulfide cation	ps+
230	AsO	Arsenic monoxide	aso
231	SO^-	sulfur monoxide anion	so-
232	S₂^-	sulfur diatomic anion	s2-
233	S₂⁺	sulfur diatomic cation	s2+
234	SeO^-	selenium monoxide anion	seo-
235	SeO⁺	selenium monoxide cation	seo+
236	SeS	Selenium monosulfide	ses
237	SeS^-	selenium monosulfide anion	ses-
238	SeS⁺	selenium monosulfide cation	ses+
239	TeO	Tellurium monoxide	teo
240	Se₂^-	selenium diatomic anion	se2-
241	Se₂⁺	selenium diatomic cation	se2+
242	Te₂	Tellurium diatomic	te2
243	NaOH	sodium hydroxide	naoh
244	KOH	Potassium hydroxide	koh
245	MgOH	magnesium hydroxide	mgoh
246	CaOH	Calcium monohydroxide	caoh
247	HCS	Thioformyl radical	hcs
248	HCS^-	Thioformyl anion	hcs-
249	HCS⁺	Thioformyl cation	hcs+
250	HNO^-	Nitrosyl hydride anion	hno-
251	HNS	Sulfur imide	hns
252	HO₂^-	Hydroperoxy anion	ho2-
253	CH₃O	Methoxy radical	ch3o
254	CH₃S	thiomethoxy	ch3s
255	CH₃SeH	Methane selenol	ch3seh
256	H₂ONH₃	Water Ammonia Dimer	h2onh3
257	LiCl^-	lithium chloride anion	licl-
258	LiCl⁺	lithium chloride cation	licl+
259	NaF^-	sodium fluoride anion	naf-
260	KF	Potassium Fluoride	kf
261	NaCl^-	sodium chloride anion	nacl-
262	NaCl⁺	sodium chloride cation	nacl+
263	KCl	Potassium Chloride	kcl
264	CuF	Copper monofluoride	cuf
265	LiBr^-	lithium bromide anion	libr-
266	LiBr⁺	lithium bromide cation	libr+
267	CuCl	Copper monochloride	cucl
268	NaBr	Sodium Bromide	nabr
269	NaBr^-	sodium bromide anion	nabr-
270	NaBr⁺	sodium bromide cation	nabr+
271	KBr	Potassium Bromide	kbr
272	LiI	Lithium Iodide	lii
273	NaI	Sodium Iodide	nai
274	KI	Potassium Iodide	ki
275	LiF^-	lithium fluoride anion	lif-
276	BeF	Beryllium monofluoride	bef
277	BeF⁺	Beryllium monofluoride cation	bef+
278	BeCl	beryllium monochloride	becl
279	MgF	Magnesium monofluoride	mgf
280	MgF^-	magnesium fluoride anion	mgf-
281	CaF	Calcium monofluoride	caf
282	MgCl	magnesium monochloride	mgcl
283	MgCl^-	magnesium monochloride anion	mgcl-
284	MgCl⁺	magnesium monochloride cation	mgcl+
285	CaCl	calcium monochloride	cacl
286	ZnF^-	Zinc monofluoride anion	znf-
287	ZnF⁺	Zinc monofluoride cation	znf+
288	ZnCl	Zinc monochloride	zncl
289	CaBr	Calcium monobromide	cabr
290	BeCl^-	beryllium monochloride anion	becl-
291	BeCl⁺	beryllium monochloride cation	becl+
292	BF^-	Boron monofluoride anion	bf-
293	BF⁺	Boron monofluoride cation	bf+
294	AlF^-	Aluminum monofluoride anion	alf-
295	AlF⁺	Aluminum monofluoride cation	alf+
296	BCl	boron monochloride	bcl
297	BCl^-	boron monochloride anion	bcl-
298	BCl⁺	boron monochloride cation	bcl+
299	AlCl^-	aluminum monochloride anion	alcl-
300	AlCl⁺	aluminum monochloride cation	alcl+
301	AlI	Aluminum monoiodide	ali
302	CF^-	carbon monofluoride anion	cf-
303	CF⁺	carbon monofluoride cation	cf+
304	CCl	carbon monochloride	ccl
305	CCl^-	carbon monochloride anion	ccl-
306	CCl⁺	carbon monochloride cation	ccl+
307	SiCl^-	silicon monochloride anion	sicl-
308	SiCl⁺	silicon monochloride cation	sicl+
309	NF	nitrogen fluoride	nf
310	NF^-	nitrogen monofluorine anion	nf-
311	NF⁺	nitrogen monofluoirde cation	nf+
312	NCl^-	nitrogen monochloride anion	ncl-
313	NCl⁺	nitrogen monochloride cation	ncl+
314	PF	phosphorus monofluoride	pf
315	PF^-	phosphorus monofluoride anion	pf-
316	PF⁺	phosphorus monofluoride cation	pf+
317	PCl	phosphorus chloride	pcl
318	PCl^-	phosphorus monochloride anion	pcl-
319	PCl⁺	phosphorus monochloride cation	pcl+
320	SbF	Antimony monofluoride	sbf
321	SbCl	Antimony monochloride	sbcl
322	FO^-	flourine oxide anion	fo-
323	FO⁺	fluorine monoxide cation	fo+
324	ClO^-	chlorine monoxide anion	clo-
325	SF^-	sulfur monofluoride anion	sf-
326	SCl^-	sulfur monochloride anion	scl-
327	IO	Iodine monoxide	io
328	ClF^-	clorine monofluoride anion	clf-
329	BrF^-	bromine fluoride anion	brf-
330	BrF⁺	bromine fluoride cation	brf+
331	BrCl^-	bromine chloride anion	brcl-
332	BrCl⁺	bromine chloride cation	brcl+
333	IF	Iodine monofluoride	if
334	ICl	Iodine monochloride	icl
335	IBr	Iodine monobromide	ibr
336	I₂	Iodine diatomic	i2
337	I₂⁺	Iodine diatomic cation	i2+
338	DOCl	Hypochlorous acid-d	docl
339	HOI	Hypoiodous acid	hoi
340	FHF	Hydrogen difluoride	fhf
341	NH₂F	monofluoroamine	nh2f
342	H₂F₂	Hydrogen fluoride dimer	h2f2
343	CH₃I	methyl iodide	ch3i
344	SiH₃I	Silyl Iodide	sih3i
345	C₃⁺	carbon trimer cation	c3+
346	C₃H₃	Propargyl radical	propargyl
347	C₃H₃^-	Propargyl anion	c3h3-
348	C₃H₃⁺	cyclopropenyl cation	cpr+
349	C₃H₃⁺	Propargyl cation	c3h3+
350	Zn(CH₃)₂	dimethyl zinc	dmz
351	SiH₂(CH₃)₂	dimethylsilane	dms
352	KCN	Potassium cyanide	kcn
353	CuCN	Copper cyanide	cucn
354	N₃^-	azide anion	n3-
355	HCNN	diazomethyl radical	hcnn
356	CH₂N₂	diazirine	ch2n2
357	CH₂NN	diazomethane	ch2nn
358	CH₃NC	methyl isocyanide	ch3nc
359	NHCHNH₂	aminomethanimine	cn2h4
360	C₂H₅N	Aziridine	c2h5n
361	CH₂CHNH₂	aminoethene	aminoethene
362	CH₂NCH₃	N-methylmethanimine	nmm
363	NH₂BHNH₂	diaminoborane	nh2bhnh2
364	CH₃NHCH₃	Dimethylamine	ch3nhch3
365	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
366	CNO^-	fulminate	cno-
367	NCO^-	cyanate	nco-
368	SCN	thiocyanato radical	scn
369	SCN^-	thiocyanide anion	scn-
370	BO₂	Boron dioxide	bo2
371	BO₂^-	Boron dioxide anion	bo2-
372	BO₂⁺	Boron dioxide cation	bo2+
373	N₂O⁺	Nitrous oxide cation	n2o+
374	CO₂^-	Carbon dioxide anion	co2-
375	OCS⁺	Carbonyl sulfide cation	cos+
376	SiO₂	silicon dioxide	sio2
377	CS₂⁺	Carbon disulfide cation	cs2+
378	SCTe	Carbon sulfide Telluride	scte
379	NO₂^-	Nitrogen dioxide anion	no2-
380	PO₂	Phosphorus dioxide	po2
381	PO₂^-	Phosphorus dioxide anion	po2-
382	PO₂⁺	Phosphorus dioxide cation	po2+
383	O₃^-	Ozone anion	o3-
384	O₃⁺	Ozone cation	o3+
385	SO₂^-	Sulfur dioxide anion	so2-
386	SO₂⁺	Sulfur dioxide cation	so2+
387	TeO₂	Tellurium Dioxide	teo2
388	CS₂H⁺	Carbon disulfide, protonated	cs2h+
389	HNCO	Isocyanic acid	hnco
390	HOCN	cyanic acid	hocn
391	HCO₂^-	formate anion	hco2-
392	HNNO	nitrosoazane	hnno
393	HOCO⁺	Hydrocarboxyl cation	hoco+
394	HNO₂	Nitrous acid	hno2
395	HNO₂⁺	nitrous acid cation	hno2+
396	CH₂CO⁺	Ketene cation	ch2co+
397	HCCOH	ethynol	hccoh
398	CH₂O₂	Dioxirane	diox
399	CH₂CHO	Vinyloxy radical	ch2cho
400	CH₃CO	Acetyl radical	ch3co
401	CH₃CO^-	Acetyl anion	ch3co-
402	CH₃CO⁺	acetyl cation	ch3co+
403	CH₂OOH	CH2OOH radical	ch2ooh
404	CH₃OO	methylperoxy radical	ch3oo
405	CH₃OO^-	methylperoxy anion	ch3oo-
406	CH₃OO⁺	methylperoxy cation	ch3oo+
407	CH₂CHOH	ethenol	ch2choh
408	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
409	CH₃OOH	Methyl peroxide	ch3ooh
410	H₂OH₂CO	water formaldehyde dimer	h2oh2co
411	CH₃OHH₂O	methanol water dimer	ch3ohh2o
412	H₂OCH₃OH	water methanol dimer	h2och3oh
413	ZnF₂	Zinc difluoride	znf2
414	FCN	Cyanogen fluoride	fcn
415	ClCN	chlorocyanogen	clcn
416	ICN	Cyanogen iodide	icn
417	MgCl₂	Magnesium dichloride	mgcl2
418	CaCl₂	Calcium Chloride	cacl2
419	ZnCl₂	Zinc dichloride	zncl2
420	CaBr₂	Calcium dibromide	cabr2
421	CaF₂	Calcium difluoride	caf2
422	BrNO	Nitrosyl bromide	brno
423	INO	Nitrosyl iodide	ino
424	CF₂^-	Difluoromethylene anion	cf2-
425	CF₂⁺	Difluoromethylene cation	cf2+
426	CCl₂	dichloromethylene	ccl2
427	CCl₂^-	dichloromethylene anion	ccl2-
428	CCl₂⁺	dichloromethylene cation	ccl2+
429	SiCl₂	Dichlorosilylene	sicl2
430	FOO	Dioxygen monofluoride radical	foo
431	ClOO	chloroperoxy radical	cloo
432	ClOO⁺	chloroperoxy cation	cloo+
433	OClO⁺	Chlorine dioxide cation	oclo+
434	ClS₂	Sulfur chloride	cls2
435	NF₂	Difluoroamino radical	nf2
436	NF₂⁺	Difluoroamino cation	nf2+
437	F₂O	Difluorine monoxide	f2o
438	SF₂⁺	sulfur difluoride cation	sf2+
439	Cl₂O	Dichlorine monoxide	cl2o
440	BrOCl	Bromine hypochlorite	brocl
441	BrOBr	Bromine oxide	brobr
442	I₃^-	triiodide	i3-
443	HCCF⁺	fluoroacetylene cation	hccf+
444	HFCO	formyl fluoride	hfco
445	COHCl	Formyl chloride	cohcl
446	COHBr	Formyl bromide	cohbr
447	BHF₂	Difluoroborane	bhf2
448	BHCl₂	Borane, dichloro-	bhcl2
449	HOClO	Chlorous acid	hoclo
450	CH₂FCl	fluorochloromethane	ch2fcl
451	CH₂FI	fluoroiodomethane	ch2fi
452	CH₂ClI	chloroiodomethane	ch2cli
453	CH₂BrI	bromoiodomethane	ch2bri
454	CH₂I₂	Diiodomethane	ch2i2
455	CH₂CHF⁺	fluoroethene cation	ch2chf+
456	C₂H₃Cl	Ethene, chloro-	ch2chcl
457	C₂H₃Br	vinyl bromide	c2h3br
458	C₂H₃I	Vinyl iodide	c2h3i
459	CH₃OCl	methyl hypochlorite	ch3ocl
460	C₂H₅F	fluoroethane	c2h5f
461	CH₃CH₂Cl	Ethyl chloride	c2h5cl
462	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
463	C₂H₅I	Ethyl iodide	c2h5i
464	XeF₂	Xenon difluoride	xef2
465	C₄⁺	Carbon tetramer cation	c4+
466	C₂H₃CCH	1-Buten-3-yne	c2h3cch
467	H₂CCCCH₂	Butatriene	h2cccch2
468	C₄H₆	Cyclobutene	c822355
469	C₄H₆	Methylenecyclopropane	c6142730
470	CH₂CCHCH₃	1,2-Butadiene	butad12
471	CH₃CCCH₃	2-Butyne	c503173
472	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
473	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
474	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
475	B(CH₃)₃	trimethylborane	bme3
476	Al(CH₃)₃	trimethyl aluminum	tma
477	C(CH₃)₃	Tert-butyl radical	tbutyl
478	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
479	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
480	CH₃CH(CH₃)CH₃	Isobutane	isobutane
481	SiH(CH₃)₃	trimethylsilane	trimsi
482	C₂N₂⁺	Cyanogen cation	c2n2+
483	P₄	Phosphorus tetramer	p4
484	HCCCN	Cyanoacetylene	hcccn
485	C₃H₃N	acrylonitrile	ch2chcn
486	C₃H₇N	Cyclopropylamine	cpram
487	C₃H₇N	Azetidine	azet
488	C₂H₈N₂	Ethylenediamine	ethdiam
489	CH₃NHNHCH₃	dimethyl hydrazine	dmh
490	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
491	N(CH₃)₃	Trimethylamine	trimeam
492	As(CH₃)₃	trimethyl arsine	tmas
493	Li₂O₂	dilithium dioxide	li2o2
494	K₂O₂	dipotassium dioxide	k2o2
495	B₂O₂	Diboron dioxide	b2o2
496	CO₃^--	carbonate	co3--
497	NO₃	Nitrogen trioxide	no3
498	SO₃^-	Sulfur trioxide anion	so3-
499	SO₃⁺	Sulfur trioxide cation	so3+
500	TeO₃	Tellurium trioxide	teo3

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+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

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

100

Hydrogen iodide

101

HI⁺

Hydrogen iodide cation

hi+

102

H₂F⁺

dihydrogen fluoride cation

h2f+

103

H₂I⁺

Iodonium

h2i+

104

Ne^-

Neon atom anion

ne-

105

Ar^-

Argon atom anion

ar-

106

Ar⁺

Argon atom cation

ar+

107

Iron atom

108

Xenon atom

109

NeH⁺

neon hydrogen cation

neh+

110

XeH⁺

Xenon, protonated

xeh+

111

Cobalt atom

cobalt

112

Nickel atom

113

Li₂^-

lithium diatomic anion

li2-

114

NaLi^-

lithium sodium anion

lina-

115

NaLi⁺

lithium sodium cation

lina+

116

LiK

Lithium Potassium

lik

117

NaK

Sodium Potassium

nak

118

NaK⁺

Sodium Potassium diatomic cation

nak+

119

K₂

Potassium diatomic

120

Cu₂

Copper diatomic

cu2

121

Be₂^-

Beryllium diatomic anion

be2-

122

Be₂⁺

Beryllium diatomic cation

be2+

123

Mg₂^-

magnesium diatomic anion

mg2-

124

Mg₂⁺

magnesium diatomic cation

mg2+

125

Ca₂

Calcium diatomic

ca2

126

B₂^-

Boron diatomic anion

b2-

127

Al₂

Aluminum diatomic

al2

128

Al₂^-

aluminum diatomic anion

al2-

129

Al₂⁺

aluminum diatomic cation

al2+

130

CaC

Calcium monocarbide

cac

131

BC^-

boron monocarbide anion

bc-

132

BC⁺

boron monocarbide cation

bc+

133

C₂^-

carbon diatomic anion

c2-

134

SiC^-

silicon monocarbide anion

sic-

135

SiC⁺

silicon monocarbide cation

sic+

136

Si₂

Silicon diatomic

si2

137

Si₂^-

silcon diatomic anion

si2-

138

Si₂⁺

silcon diatomic cation

si2+

139

C₂H⁺

Ethynyl cation

c2h+

140

ZnCH₂

Zinc methylene

znch2

141

CCH₂

vinylidene

142

CuCH₃

monomethyl copper

cuch3

143

ZnCH₃

Zinc monomethyl

znch3

144

CH₃CH

methylmethylene

ch3ch

145

CH₂SiH₂

silaethylene

ch2sih2

146

C₂H₅⁺

Ethyl cation

c2h5+

147

CH₃SiH₃

methyl silane

ch3sih3

148

LiN⁺

Lithium Nitride cation

lin+

149

BeN^-

Beryllium mononitride anion

ben-

150

BN^-

boron nitride anion

bn-

151

AlN^-

aluminum mononitride anion

aln-

152

AlN⁺

aluminum mononitride cation

aln+

153

BN⁺

boron nitride cation

bn+

154

AlN

Aluminum nitride

aln

155

CN⁺

Cyano cation

cn+

156

Carbon monophosphide

157

CP^-

carbon monophosphide anion

cp-

158

CP⁺

carbon monophosphide cation

cp+

159

SiN

Silicon nitride

sin

160

SiN^-

silicon mononitride anion

sin-

161

SiN⁺

silicon mononitride cation

sin+

162

SiP^-

Silicon monophosphide anion

sip-

163

SiP⁺

Silicon monophosphide cation

sip+

164

TiN

Titanium mononitride

tin

165

PN^-

phosphorus nitride anion

pn-

166

PN⁺

phosphorus nitride cation

pn+

167

P₂^-

phosphorus diatomic anion

p2-

168

P₂⁺

phosphorus diatomic cation

p2+

169

SbN

Antimony nitride

sbn

170

As₂

Arsenic diatomic

as2

171

HNB

hydrogen nitrogen boron

hnb

172

HNC

hydrogen isocyanide

hnc

173

HCN^-

Hydrogen cyanide anion

hcn-

174

HCP

Phosphaethyne

hcp

175

NNH

Dinitrogen monohydride

nnh

176

HPO

Hydrogen phosphorus oxide

hpo

177

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

178

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

179

H₂CN⁺

hydrocyanonium cation

h2cn+

180

HCNH⁺

N-protonated HCN

hcnh+

181

P₂H₄

Diphosphine

p2h4

182

CH₃PH₂

Methyl phosphine

ch3ph2

183

CH₃NH₃⁺

protonated methylamine

ch3nh3+

184

LiO^-

lithium oxide anion

lio-

185

LiO⁺

lithium oxide cation

lio+

186

NaO^-

sodium oxide anion

nao-

187

NaO⁺

sodium oxide cation

nao+

188

Potassium monoxide

189

KO⁺

Potassium monoxide cation

ko+

190

CuO

Copper Monoxide

cuo

191

BeO^-

Beryllium monoxide anion

beo-

192

BeS

beryllium sulfide

bes

193

MgO

magnesium oxide

mgo

194

MgO^-

magnesium oxide anion

mgo-

195

MgO⁺

magnesium oxide cation

mgo+

196

CaO

Calcium monoxide

cao

197

MgS

magnesium sulfide

mgs

198

MgS^-

magnesium sulfide anion

mgs-

199

MgS⁺

magnesium sulfide cation

mgs+

200

CaS

Calcium sulfide

cas

201

ZnO

zinc monoxide

zno

202

ZnS

Zinc sulfide

zns

203

BeS^-

Beryllium monosulfide anion

bes-

204

BeS⁺

Beryllium monosulfide cation

bes+

205

BO^-

boron monoxide anion

bo-

206

AlO

Aluminum monoxide

alo

207

AlO^-

Aluminum monoxide anion

alo-

208

AlO⁺

aluminum monoxide cation

alo+

209

boron sulfide

210

BS^-

boron monosulfide anion

bs-

211

BS⁺

boron monosulfide cation

bs+

212

AlS

Aluminum sulfide

als

213

AlS^-

aluminum monosulfide anion

als-

214

AlS⁺

aluminum monosulfide cation

als+

215

BO⁺

boron monoxide cation

bo+

216

carbon monosulfide

217

CS^-

carbon monosulfide anion

cs-

218

CS⁺

carbon monosulfide cation

cs+

219

SiO^-

silicon monoxide anion

sio-

220

SiO⁺

silicon monoxide cation

sio+

221

SiS^-

silicon monosulfide anion

sis-

222

SiS⁺

silicon monosulfide cation

sis+

223

CSe^-

Carbon monoselenide anion

cse-

224

CSe⁺

Carbon monoselenide cation

cse+

225

NS⁺

nitrogen sulfide cation

ns+

226

PO^-

phosphorus monoxide anion

po-

227

PO⁺

phosphorus monoxide cation

po+

228

PS^-

phosphorus monosulfide anion

ps-

229

PS⁺

phosphorus monosulfide cation

ps+

230

AsO

Arsenic monoxide

aso

231

SO^-

sulfur monoxide anion

so-

232

S₂^-

sulfur diatomic anion

s2-

233

S₂⁺

sulfur diatomic cation

s2+

234

SeO^-

selenium monoxide anion

seo-

235

SeO⁺

selenium monoxide cation

seo+

236

SeS

Selenium monosulfide

ses

237

SeS^-

selenium monosulfide anion

ses-

238

SeS⁺

selenium monosulfide cation

ses+

239

TeO

Tellurium monoxide

teo

240

Se₂^-

selenium diatomic anion

se2-

241

Se₂⁺

selenium diatomic cation

se2+

242

Te₂

Tellurium diatomic

te2

243

NaOH

sodium hydroxide

naoh

244

KOH

Potassium hydroxide

koh

245

MgOH

magnesium hydroxide

mgoh

246

CaOH

Calcium monohydroxide

caoh

247

HCS

Thioformyl radical

hcs

248

HCS^-

Thioformyl anion

hcs-

249

HCS⁺

Thioformyl cation

hcs+

250

HNO^-

Nitrosyl hydride anion

hno-

251

HNS

Sulfur imide

hns

252

HO₂^-

Hydroperoxy anion

ho2-

253

CH₃O

Methoxy radical

ch3o

254

CH₃S

thiomethoxy

ch3s

255

CH₃SeH

Methane selenol

ch3seh

256

H₂ONH₃

Water Ammonia Dimer

h2onh3

257

LiCl^-

lithium chloride anion

licl-

258

LiCl⁺

lithium chloride cation

licl+

259

NaF^-

sodium fluoride anion

naf-

260

Potassium Fluoride

261

NaCl^-

sodium chloride anion

nacl-

262

NaCl⁺

sodium chloride cation

nacl+

263

KCl

Potassium Chloride

kcl

264

CuF

Copper monofluoride

cuf

265

LiBr^-

lithium bromide anion

libr-

266

LiBr⁺

lithium bromide cation

libr+

267

CuCl

Copper monochloride

cucl

268

NaBr

Sodium Bromide

nabr

269

NaBr^-

sodium bromide anion

nabr-

270

NaBr⁺

sodium bromide cation

nabr+

271

KBr

Potassium Bromide

kbr

272

LiI

Lithium Iodide

lii

273

NaI

Sodium Iodide

nai

274

Potassium Iodide

275

LiF^-

lithium fluoride anion

lif-

276

BeF

Beryllium monofluoride

bef

277

BeF⁺

Beryllium monofluoride cation

bef+

278

BeCl

beryllium monochloride

becl

279

MgF

Magnesium monofluoride

mgf

280

MgF^-

magnesium fluoride anion

mgf-

281

CaF

Calcium monofluoride

caf

282

MgCl

magnesium monochloride

mgcl

283

MgCl^-

magnesium monochloride anion

mgcl-

284

MgCl⁺

magnesium monochloride cation

mgcl+

285

CaCl

calcium monochloride

cacl

286

ZnF^-

Zinc monofluoride anion

znf-

287

ZnF⁺

Zinc monofluoride cation

znf+

288

ZnCl

Zinc monochloride

zncl

289

CaBr

Calcium monobromide

cabr

290

BeCl^-

beryllium monochloride anion

becl-

291

BeCl⁺

beryllium monochloride cation

becl+

292

BF^-

Boron monofluoride anion

bf-

293

BF⁺

Boron monofluoride cation

bf+

294

AlF^-

Aluminum monofluoride anion

alf-

295

AlF⁺

Aluminum monofluoride cation

alf+

296

BCl

boron monochloride

bcl

297

BCl^-

boron monochloride anion

bcl-

298

BCl⁺

boron monochloride cation

bcl+

299

AlCl^-

aluminum monochloride anion

alcl-

300

AlCl⁺

aluminum monochloride cation

alcl+

301

AlI

Aluminum monoiodide

ali

302

CF^-

carbon monofluoride anion

cf-

303

CF⁺

carbon monofluoride cation

cf+

304

CCl

carbon monochloride

ccl

305

CCl^-

carbon monochloride anion

ccl-

306

CCl⁺

carbon monochloride cation

ccl+

307

SiCl^-

silicon monochloride anion

sicl-

308

SiCl⁺

silicon monochloride cation

sicl+

309

nitrogen fluoride

310

NF^-

nitrogen monofluorine anion

nf-

311

NF⁺

nitrogen monofluoirde cation

nf+

312

NCl^-

nitrogen monochloride anion

ncl-

313

NCl⁺

nitrogen monochloride cation

ncl+

314

phosphorus monofluoride

315

PF^-

phosphorus monofluoride anion

pf-

316

PF⁺

phosphorus monofluoride cation

pf+

317

PCl

phosphorus chloride

pcl

318

PCl^-

phosphorus monochloride anion

pcl-

319

PCl⁺

phosphorus monochloride cation

pcl+

320

SbF

Antimony monofluoride

sbf

321

SbCl

Antimony monochloride

sbcl

322

FO^-

flourine oxide anion

fo-

323

FO⁺

fluorine monoxide cation

fo+

324

ClO^-

chlorine monoxide anion

clo-

325

SF^-

sulfur monofluoride anion

sf-

326

SCl^-

sulfur monochloride anion

scl-

327

Iodine monoxide

328

ClF^-

clorine monofluoride anion

clf-

329

BrF^-

bromine fluoride anion

brf-

330

BrF⁺

bromine fluoride cation

brf+

331

BrCl^-

bromine chloride anion

brcl-

332

BrCl⁺

bromine chloride cation

brcl+

333

Iodine monofluoride

334

ICl

Iodine monochloride

icl

335

IBr

Iodine monobromide

ibr

336

I₂

Iodine diatomic

337

I₂⁺

Iodine diatomic cation

i2+

338

DOCl

Hypochlorous acid-d

docl

339

HOI

Hypoiodous acid

hoi

340

FHF

Hydrogen difluoride

fhf

341

NH₂F

monofluoroamine

nh2f

342

H₂F₂

Hydrogen fluoride dimer

h2f2

343

CH₃I

methyl iodide

ch3i

344

SiH₃I

Silyl Iodide

sih3i

345

C₃⁺

carbon trimer cation

c3+

346

C₃H₃

Propargyl radical

propargyl

347

C₃H₃^-

Propargyl anion

c3h3-

348

C₃H₃⁺

cyclopropenyl cation

cpr+

349

C₃H₃⁺

Propargyl cation

c3h3+

350

Zn(CH₃)₂

dimethyl zinc

dmz

351

SiH₂(CH₃)₂

dimethylsilane

dms

352

KCN

Potassium cyanide

kcn

353

CuCN

Copper cyanide

cucn

354

N₃^-

azide anion

n3-

355

HCNN

diazomethyl radical

hcnn

356

CH₂N₂

diazirine

ch2n2

357

CH₂NN

diazomethane

ch2nn

358

CH₃NC

methyl isocyanide

ch3nc

359

NHCHNH₂

aminomethanimine

cn2h4

360

C₂H₅N

Aziridine

c2h5n

361

CH₂CHNH₂

aminoethene

362

CH₂NCH₃

N-methylmethanimine

nmm

363

NH₂BHNH₂

diaminoborane

nh2bhnh2

364

CH₃NHCH₃

Dimethylamine

ch3nhch3

365

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

366

CNO^-

fulminate

cno-

367

NCO^-

cyanate

nco-

368

SCN

thiocyanato radical

scn

369

SCN^-

thiocyanide anion

scn-

370

BO₂

Boron dioxide

bo2

371

BO₂^-

Boron dioxide anion

bo2-

372

BO₂⁺

Boron dioxide cation

bo2+

373

N₂O⁺

Nitrous oxide cation

n2o+

374

CO₂^-

Carbon dioxide anion

co2-

375

OCS⁺

Carbonyl sulfide cation

cos+

376

SiO₂

silicon dioxide

sio2

377

CS₂⁺

Carbon disulfide cation

cs2+

378

SCTe

Carbon sulfide Telluride

scte

379

NO₂^-

Nitrogen dioxide anion

no2-

380

PO₂

Phosphorus dioxide

po2

381

PO₂^-

Phosphorus dioxide anion

po2-

382

PO₂⁺

Phosphorus dioxide cation

po2+

383

O₃^-

Ozone anion

o3-

384

O₃⁺

Ozone cation

o3+

385

SO₂^-

Sulfur dioxide anion

so2-

386

SO₂⁺

Sulfur dioxide cation

so2+

387

TeO₂

Tellurium Dioxide

teo2

388

CS₂H⁺

Carbon disulfide, protonated

cs2h+

389

HNCO

Isocyanic acid

hnco

390

HOCN

cyanic acid

hocn

391

HCO₂^-

formate anion

hco2-

392

HNNO

nitrosoazane

hnno

393

HOCO⁺

Hydrocarboxyl cation

hoco+

394

HNO₂

Nitrous acid

hno2

395

HNO₂⁺

nitrous acid cation

hno2+

396

CH₂CO⁺

Ketene cation

ch2co+

397

HCCOH

ethynol

hccoh

398

CH₂O₂

Dioxirane

diox

399

CH₂CHO

Vinyloxy radical

ch2cho

400

CH₃CO

Acetyl radical

ch3co

401

CH₃CO^-

Acetyl anion

ch3co-

402

CH₃CO⁺

acetyl cation

ch3co+

403

CH₂OOH

CH2OOH radical

ch2ooh

404

CH₃OO

methylperoxy radical

ch3oo

405

CH₃OO^-

methylperoxy anion

ch3oo-

406

CH₃OO⁺

methylperoxy cation

ch3oo+

407

CH₂CHOH

ethenol

ch2choh

408

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

409

CH₃OOH

Methyl peroxide

ch3ooh

410

H₂OH₂CO

water formaldehyde dimer

h2oh2co

411

CH₃OHH₂O

methanol water dimer

ch3ohh2o

412

H₂OCH₃OH

water methanol dimer

h2och3oh

413

ZnF₂

Zinc difluoride

znf2

414

FCN

Cyanogen fluoride

fcn

415

ClCN

chlorocyanogen

clcn

416

ICN

Cyanogen iodide

icn

417

MgCl₂

Magnesium dichloride

mgcl2

418

CaCl₂

Calcium Chloride

cacl2

419

ZnCl₂

Zinc dichloride

zncl2

420

CaBr₂

Calcium dibromide

cabr2

421

CaF₂

Calcium difluoride

caf2

422

BrNO

Nitrosyl bromide

brno

423

INO

Nitrosyl iodide

ino

424

CF₂^-

Difluoromethylene anion

cf2-

425

CF₂⁺

Difluoromethylene cation

cf2+

426

CCl₂

dichloromethylene

ccl2

427

CCl₂^-

dichloromethylene anion

ccl2-

428

CCl₂⁺

dichloromethylene cation

ccl2+

429

SiCl₂

Dichlorosilylene

sicl2

430

FOO

Dioxygen monofluoride radical

foo

431

ClOO

chloroperoxy radical

cloo

432

ClOO⁺

chloroperoxy cation

cloo+

433

OClO⁺

Chlorine dioxide cation

oclo+

434

ClS₂

Sulfur chloride

cls2

435

NF₂

Difluoroamino radical

nf2

436

NF₂⁺

Difluoroamino cation

nf2+

437

F₂O

Difluorine monoxide

f2o

438

SF₂⁺

sulfur difluoride cation

sf2+

439

Cl₂O

Dichlorine monoxide

cl2o

440

BrOCl

Bromine hypochlorite

brocl

441

BrOBr

Bromine oxide

brobr

442

I₃^-

triiodide

i3-

443

HCCF⁺

fluoroacetylene cation

hccf+

444

HFCO

formyl fluoride

hfco

445

COHCl

Formyl chloride

cohcl

446

COHBr

Formyl bromide

cohbr

447

BHF₂

Difluoroborane

bhf2

448

BHCl₂

Borane, dichloro-

bhcl2

449

HOClO

Chlorous acid

hoclo

450

CH₂FCl

fluorochloromethane

ch2fcl

451

CH₂FI

fluoroiodomethane

ch2fi

452

CH₂ClI

chloroiodomethane

ch2cli

453

CH₂BrI

bromoiodomethane

ch2bri

454

CH₂I₂

Diiodomethane

ch2i2

455

CH₂CHF⁺

fluoroethene cation

ch2chf+

456

C₂H₃Cl

Ethene, chloro-

ch2chcl

457

C₂H₃Br

vinyl bromide

c2h3br

458

C₂H₃I

Vinyl iodide

c2h3i

459

CH₃OCl

methyl hypochlorite

ch3ocl

460

C₂H₅F

fluoroethane

c2h5f

461

CH₃CH₂Cl

Ethyl chloride

c2h5cl

462

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

463

C₂H₅I

Ethyl iodide

c2h5i

464

XeF₂

Xenon difluoride

xef2

465

C₄⁺

Carbon tetramer cation

c4+

466

C₂H₃CCH

1-Buten-3-yne

c2h3cch

467

H₂CCCCH₂

Butatriene

h2cccch2

468

C₄H₆

Cyclobutene

c822355

469

C₄H₆

Methylenecyclopropane

c6142730

470

CH₂CCHCH₃

1,2-Butadiene

butad12

471

CH₃CCCH₃

2-Butyne

c503173

472

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

473

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

474

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

475

B(CH₃)₃

trimethylborane

bme3

476

Al(CH₃)₃

trimethyl aluminum

tma

477

C(CH₃)₃

Tert-butyl radical

tbutyl

478

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

479

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

480

CH₃CH(CH₃)CH₃

Isobutane

isobutane

481

SiH(CH₃)₃

trimethylsilane

trimsi

482

C₂N₂⁺

Cyanogen cation

c2n2+

483

P₄

Phosphorus tetramer

484

HCCCN

Cyanoacetylene

hcccn

485

C₃H₃N

acrylonitrile

ch2chcn

486

C₃H₇N

Cyclopropylamine

cpram

487

C₃H₇N

Azetidine

azet

488

C₂H₈N₂

Ethylenediamine

ethdiam

489

CH₃NHNHCH₃

dimethyl hydrazine

dmh

490

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

491

N(CH₃)₃

Trimethylamine

trimeam

492

As(CH₃)₃

trimethyl arsine

tmas

493

Li₂O₂

dilithium dioxide

li2o2

494

K₂O₂

dipotassium dioxide

k2o2

495

B₂O₂

Diboron dioxide

b2o2

496

CO₃^--

carbonate

co3--

497

NO₃

Nitrogen trioxide

no3

498

SO₃^-

Sulfur trioxide anion

so3-

499

SO₃⁺

Sulfur trioxide cation

so3+

500

TeO₃

Tellurium trioxide

teo3

501

HCO₃^-

bicarbonate anion

hco3-

502

C₂H₂CO

cyclopropenone

c2h2co

503

HCCCHO

2-propynal

hcccho

504

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

505

H₂CS₃

thiocarbonic acid

h2cs3

506

CH₃COO^-

acetate anion

ch3coo-

507

CH₃ONO

Methyl nitrite

ch3ono

508

H₃BO₃

Boric acid

h3bo3

509

C₃H₄O

2-Propyn-1-ol

c107197

510

C₃H₄O

allenol

c9000071

511

C₃H₄O

Cyclopropanone

cpone

512

C₃H₄O

Methylketene

c6004440

513

NH₂CONH₂⁺

Urea cation

urea+

514

NH₂CSNH₂

Thiourea

thiourea

515

C₂H₄O₂

1,3-dioxetane

c2h4o2

516

CH₃COOH

Acetic acid

ch3cooh

517

CH₃OCHO

methyl formate

ch3ocho

518

CHOCH₂OH

hydroxy acetaldehyde

haa

519

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

520

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

521

HCOOHH₂O

Formic acid water dimer

hcoohh2o

522

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

523

CH₃CONH₂

Acetamide

acetamide

524

C₂H₅OO

ethylperoxy radical

c2h5oo

525

C₃H₆O

Propylene oxide

prox

526

C₃H₆S

Thietane

thietane

527

C₃H₆S

Thiirane, methyl-

methiirane

528

C₂H₆O₂

1,2-Ethanediol

ethdiol

529

CH₃OOCH₃

dimethylperoxide

dmp

530

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

531

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

532

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

533

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

534

C₃H₇SH

1-Propanethiol

prsh

535

CH₃CHSHCH₃

2-Propanethiol

isoprsh

536

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

537

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

538

Na₂F₂

Sodium Fluoride Dimer

na2f2

539

Na₂Cl₂

Disodium dichloride

na2cl2

540

C₂F₂

difluoroacetylene

c2f2

541

C₂Cl₂

dichloroacetylene

c2cl2

542

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

543

ClNO₂

Nitryl chloride

clno2

544

BrONO

Bromine nitrite

brono

545

N₂F₂

(Z)-Difluorodiazene

n2f2_z

546

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

547

COFCl

Carbonic chloride fluoride

cofcl

548

CCl₂O

Phosgene

cl2co

549

COBr₂

Carbonic dibromide

cobr2

550

BF₃^-

Borane, trifluoro- anion

bf3-

551

AlF₂Cl

Aluminum chloride difluoride

alclf2

552

AlFCl₂

Aluminum dichloride fluoride

alcl2f

553

AlCl₃

Aluminum trichloride

alcl3

554

AlBr₃

Aluminum Bromide

albr3

555

ClO₃

Chlorine trioxide

clo3

556

ClO₃^-

chlorate anion

clo3-

557

BrO₃^-

Bromate anion

bro3-

558

CF₃

Trifluoromethyl radical

cf3

559

CCl₃

Trichloromethyl radical

ccl3

560

CCl₃^-

Trichloromethyl anion

ccl3-

561

CCl₃⁺

Trichloromethyl cation

ccl3+

562

SiCl₃

trichlorosilyl radical

sicl3

563

SiCl₃⁺

trichlorosilyl cation

sicl3+

564

FSSF

Difluorodisulfane

fssf

565

S₂F₂

Thio-thionyl fluoride

s2f2

566

SOCl₂

thionyl chloride

socl2

567

SeOCl₂

selenium oxychloride

seocl2

568

NF₃^-

Nitrogen trifluoride anion

nf3-

569

NF₃⁺

Nitrogen trifluoride cation

nf3+

570

PF₃

Phosphorus trifluoride

pf3

571

AsF₃

Arsenic trifluoride

asf3

572

PCl₃

Phosphorus trichloride

pcl3

573

SbF₃

Antimony Trifluoride

sbf3

574

SbCl₃

Antimony Trichloride

sbcl3

575

AsBr₃

Arsenic tribromide

asbr3

576

NI₃

Nitrogen triiodide

ni3

577

PI₃

Phosphorus triiodide

pi3

578

ClSSCl

Disulfur dichloride

s2cl2

579

BrF₃

Bromine trifluoride

brf3

580

IF₃

iodone trifluoride

if3

581

CHF₂Cl

difluorochloromethane

chf2cl

582

CHFCl₂

fluorodichloromethane

chfcl2

583

SiHCl₃

Trichlorosilane

sihcl3

584

CHF₂I

difluoroiodomethane

chf2i

585

CHFClI

fluorochloroiodomethane

chfcli

586

CHCl₂I

dichloroiodomethane

chcl2i

587

CHClBr₂

Methane, dibromochloro-

chclbr2

588

CHBr₃

bromoform

chbr3

589

CHI₃

Iodoform

chi3

590

C₂H₂F₂

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

c2h2f2e

591

C₂H₂F₂

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

c2h2f2z

592

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

593

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

594

CHClCHCl

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

chclchcle

595

CHClCHCl

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

chclchclz

596

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

597

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

598

CH₃COF

Acetyl fluoride

ch3cof

599

CH₂ClCHO

chloroacetaldehyde

ch2clcho

600

CH₃COCl

Acetyl Chloride

ch3cocl

601

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

602

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

603

CH₂CFCH₃

2-fluoropropene

2fpro

604

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

605

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

606

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

607

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

608

CH₃CH₂CH₂Br

n-propyl bromide

prbr

609

CH₃CHBrCH₃

i-propyl bromide

iprbr

610

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

611

C₅H₅^-

cylopentadienyl anion

c5h5-

612

C₅H₆

1,3-Cyclopentadiene

c542927

613

C₅H₆

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

c78808

614

C₅H₆

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

c2004695

615

C₅H₆

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

c1574409

616

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

617

C₅H₆

Cyclopropylacetylene

c6746947

618

C₅H₇

1,3-pentadienyl radical

pdyl

619

C₅H₇

cyclopentenyl radical

cpyl

620

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

621

C₅H₈

1,2-Pentadiene

c591957

622

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

623

C₅H₈

1,3-Pentadiene, (E)-

c2004708

624

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

625

C₅H₈

1,4-Pentadiene

c591935

626

C₅H₈

2,3-Pentadiene

c591968

627

C₅H₈

Cyclobutane, methylene-

c1120565

628

C₅H₈

Cyclopentene

c142290

629

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

630

C₅H₁₀

1-Butene, 2-methyl-

c563462

631

C₅H₁₀

2-Butene, 2-methyl-

c513359

632

C₅H₁₀

2-Pentene, (E)-

c646048

633

C₅H₁₀

2-Pentene, (Z)-

c627203

634

C₅H₁₀

Cyclopentane

c287923

635

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

636

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

637

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

638

C₅H₁₂

Butane, 2-methyl-

buta2

639

C₅H₁₂

Pentane

pentane

640

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

641

Si(CH₃)₄

tetramethylsilane

tms

642

N₂O₃

Dinitrogen trioxide

n2o3

643

C₃H₂N₂

Malononitrile

c3h2n2

644

C₂H₃N₃

1H-1,2,4-Triazole

c288880

645

C₃H₄N₂

1H-Pyrazole

1hpyraz

646

C₄H₅N

(E)-2-Butenenitrile

c627269

647

C₄H₅N

(Z)-2-Butenenitrile

c1190767

648

C₄H₅N

2H-pyrrole

pyrrole2

649

C₄H₅N

3H-pyrrole

pyrrole3

650

C₄H₅N

Cyclopropanecarbonitrile

c5500210

651

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

652

C₃H₆N₂

3-Aminopropionitrile

c151188

653

C₅H₈

Bicyclo[2.1.0]pentane

c185944

654

C₅H₈

Spiropentane

c157404

655

C₄H₉N

Cyclobutylamine

cbam

656

C₄H₉N

Pyrrolidine

pyrrolidine

657

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

658

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

659

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

660

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

661

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

662

C₃O₂⁺

Carbon suboxide cation

c3o2+

663

CaCO₃

Calcium Carbonate

caco3

664

PO₄^---

phosphate

po4---

665

SO₄^--

sulfate

so4--

666

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

667

H₂SO₄

Sulfuric acid

h2so4

668

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

669

CH₃NO₃

Methyl nitrate

ch3no3

670

C₄H₄O⁺

Furan cation

furan+

671

C₄H₄S

Thiophene

furans

672

C₃H₄O₂

β–Propiolactone

beta

673

C₃H₄O₂

2-Propenoic acid

propenoic2

674

C₃H₄O₂

propanedial

675

C₃H₄O₂

propenalol

676

C₂H₄O₃

trioxolane124

triox

677

HOCH₂COOH

Hydroxyacetic acid

hac

678

CH₂CHCONH₂

Acrylamide

c79061

679

CH₅N₃S

Hydrazinecarbothioamide

c79196

680

H₂NCH₂COOH

Glycine

glycine

681

C₄H₆O

cis-2-butenal

butenal2c

682

C₄H₆O

Cyclobutanone

cbutone

683

C₄H₆O

Furan, 2,3-dihydro-

furan23h

684

C₄H₆O

Furan, 2,5-dihydro-

furan25h

685

CHOCHCHCH₃

2-Butenal

butenal2

686

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

687

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

688

C₂H₆N₂O

Urea, methyl-

c598505

689

C₃H₆O₂

1,3-Dioxolane

dioxolane

690

CH₃COOCH₃

methyl acetate

aame

691

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

692

C₃H₇NO

dimethylformamide

dmf

693

C₃H₇NO

Propanamide

propanam

694

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

695

C₄H₈O

Cyclobutanol

c2919235

696

C₄H₈O

Furan, tetrahydro-

thf

697

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

698

CH₃COCH₂CH₃

2-Butanone

buta2one

699

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

700

CHOCH₂CH₂CH₃

Butanal

butanal

701

C₃H₈O₂

1,3-Propanediol

c504632

702

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

703

C₃H₈O₂

Methane, dimethoxy-

c109875

704

C₃H₈O₂

Propylene glycol

c57556

705

C₃H₈S₂

1,3-Propanedithiol

c109808

706

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

707

C₄H₁₀O

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

butanol2

708

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

709

C₄H₁₀O

Propane, 2-methoxy-

c598538

710

C₄H₁₀O⁺

1-Butanol cation

butanol1+

711

C₂H₅SC₂H₅

Diethyl sulfide

etset

712

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

713

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

714

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

715

FNO₃

Fluorine nitrate

fno3

716

ClONO₂

Chlorine nitrate

clono2

717

TiCl₄

Titanium tetrachloride

ticl4

718

ClO₄^-

perchlorate anion

clo4-

719

BF₄^-

tetrafluoroboron anion

bf4-

720

ClFO₃

Perchloryl fluoride

clfo3

721

SO₂Cl₂

Sulfuryl chloride

so2cl2

722

F₃NO

Nitrogen trifluoride oxide

f3no

723

F₃PO

Phosphoryl fluoride

pf3o

724

Cl₃PO

Phosphoryl chloride

pcl3o

725

CF₄

Carbon tetrafluoride

cf4

726

SiF₄

Silicon tetrafluoride

sif4

727

CFCl₃

Trichloromonofluoromethane

cfcl3

728

CCl₄⁺

Carbon tetrachloride cation

ccl4+

729

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

730

SiCl₄

Silane, tetrachloro-

sicl4

731

CF₃I

trifluoroiodomethane

cf3i

732

CCl₃I

trichloroiodomethane

ccl3i

733

CFClBrI

fluorochlorobromoiodomethane

cfclbri

734

CF₂I₂

difluorodiiodomethane

cf2i2

735

CBr₄

Carbon tetrabromide

cbr4

736

CCl₂I₂

dichlorodiiodomethane

ccl2i2

737

CBr₃I

tribromoiododmethane

cbr3i

738

CI₄

tetraiodomethane

ci4

739

SiI₄

silicon tetraiodide

sii4

740

C₂HF₃

Trifluoroethylene

c2hf3

741

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

742

CHClCCl₂

Trichloroethylene

chclccl2

743

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

744

HSO₃F

Fluorosulfonic acid

hso3f

745

CHClCCHCl

1,3-dichloroallene

chclcchcl

746

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

747

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

748

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

749

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

750

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

751

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

752

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

753

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

754

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

755

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

756

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

757

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

758

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

759

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

760

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

761

CH₃CClCHCH₃

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

bute2cl2e

762

CH₃CClCHCH₃

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

bute2cl2z

763

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

764

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

765

C₄H₉F

1-fluorobutane

butaf1

766

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

767

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

768

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

769

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

770

XeF₄

Xenon tetrafluoride

xef4

771

C₆H₄

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

c6h4e

772

C₆H₄

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

c6h4z

773

C₆H₄

Benzyne

benzyne

774

C₆H₅

phenyl

775

C₆H₆

2,4-Hexadiyne

hexadiyne

776

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

777

C₆H₆⁺

Benzene cation

c6h6+

778

C₆H₈

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

c821078

779

C₆H₈

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

hexatri135

780

C₆H₈

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

hetr234c

781

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

782

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

783

C₆H₈

3-Methylenecyclopentene

c930267

784

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

785

C₆H₈

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

c30830207

786

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

787

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

788

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

789

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

790

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

791

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

792

C₆H₁₀

1-Hexyne

hexyne1

793

C₆H₁₀

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

hexdi24ee

794

C₆H₁₀

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

hexdi24ez

795

C₆H₁₀

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

hexdi24zz

796

C₆H₁₀

2-Hexyne

c764352

797

C₆H₁₀

cyclohexene

798

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

799

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

800

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

801

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

802

C₆H₁₂

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

dmcb12t

803

C₆H₁₂

(E)-2-Hexene

e2hexene

804

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

805

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

806

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

807

C₆H₁₂

3-methylenepentane

c760214

808

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

809

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

810

C₆H₁₂

Cyclohexane

cyclohexane

811

C₆H₁₂

Cyclopentane, methyl-

c96377

812

C₆H₁₂

Ethylcyclobutane

c4806615

813

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

814

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

815

C₆H₁₄

Hexane

hexane

816

C₆H₁₄

Pentane, 2-methyl-

penta2

817

C₆H₁₄

Pentane, 3-methyl-

penta3

818

C₄N₂

2-Butynedinitrile

c4n2

819

C₂H₂N₄

sym-tetrazine

ttz

820

C₃H₃N₃

1,3,5-Triazine

triazine135

821

CH₃N₅

5-Aminotetrazole

c4418615

822

C₄H₄N₂

1,3-Diazine

diazine13

823

C₄H₄N₂

Pyrazine

pyrazine

824

C₄H₄N₂

Pyridazine

pyridazine

825

C₄H₄N₂

Succinonitrile

c110612

826

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

827

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

828

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

829

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

830

C₅H₅N

E-2,4-pentadienenitrile

bdcn

831

C₅H₅N

Pyridine

pyridine

832

B₃N₃H₆

borazine

833

C₆H₆

Fulvene

fulvene

834

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

835

C₅H₇N

(E)-2-Pentenenitrile

c26294984

836

C₅H₇N

(E)-3-Pentenenitrile

c16529661

837

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

838

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

839

C₅H₇N

Cyclobutanecarbonitrile

c4426113

840

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

841

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

842

C₅H₉N

Pentanenitrile

c110598

843

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

844

C₅H₁₁N

Cyclopentanamine

cypentam

845

C₅H₁₁N

Piperidine

piper

846

C₄H₁₂N₂

1,2-Butanediamine

c4426486

847

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

848

Li₂CO₃

Lithium Carbonate

li2co3

849

C₂O₄^--

oxalate anion

c2o4

850

C₂H₃NO₃

Oxamic acid

oxamic

851

C₄H₄O₂

2(5H)-Furanone

furanone

852

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

853

C₂H₄N₂O₂

Oxalamide

oxalamide

854

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

855

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

856

C₄H₅NO

3-Methylisoxazole

isox3m

857

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

858

C₄H₅NS

4-Methylthiazole

c693958

859

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

860

C₅H₆S

Thiophene, 2-methyl-

c554143

861

C₅H₆S

Thiophene, 3-methyl-

c616444

862

C₄H₆O₂

2,3-Butanedione

c431038

863

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

864

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

865

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

866

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

867

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

868

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

869

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

870

C₄H₆OS

Vinyl sulfoxide

c1115157

871

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

872

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

873

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

874

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

875

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

876

C₄H₇NO

2-Pyrrolidinone

c616455

877

C₄H₇NO

Methacrylamide

c79390

878

C₄H₇NO

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

c1120645

879

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

880

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

881

CH₃CH(NH₂)COOH

Alanine

alanine

882

CH₃NHCH₂COOH

Sarcosine

sarcosine

883

NH₂CH₂CH₂COOH

β–alanine

betaalanine

884

NH₂COOC₂H₅

Urethane

urethane

885

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

886

C₅H₈O

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

c1487156

887

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

888

NH₂CONHC₂H₅

Urea, ethyl-

c625525

889

C₄H₈O₂

1,3-Dioxane

dioxan13

890

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

891

C₄H₈O₂

1,4-Dioxane

dioxan14

892

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

893

C₄H₈OS

s-Ethyl thioacetate

c625605

894

C₃H₈O₃

1,2,3-Propanetriol

glycerin

895

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

896

C₄H₉NO

Butanamide

c541355

897

C₄H₉NO

Propanamide, 2-methyl-

c563837

898

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

899

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

900

C₅H₁₀O

2-Pentanone

mpk

901

C₅H₁₀O

Cyclopentanol

c96413

902

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

903

C₅H₁₀O

Pentanal

pal

904

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

905

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

906

C₅H₁₀S

Cyclopentanethiol

c1679078

907

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

908

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

909

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

910

C₄H₁₀O₂

1,3-Butanediol

budiol13

911

C₄H₁₀O₂

1,4-Butanediol

budiol14

912

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

913

C₄H₁₀OS

Diethyl sulfoxide

c70291

914

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

915

C₄H₁₁NO

Diethylhydroxylamine

c3710847

916

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

917

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

918

C₅H₁₂O

1-Pentanol

pentanol1

919

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

920

C₅H₁₂O

2-Pentanol

peol2

921

C₅H₁₂O

3-Pentanol

pentan3ol

922

C₅H₁₂O

Butane, 1-methoxy-

meobu

923

C₅H₁₂O

Propane, 1-ethoxy-

proet

924

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

925

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

926

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

927

C₅H₁₂S

1-Pentanethiol

c110667

928

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

929

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

930

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

931

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

932

C₅H₁₂S

Ethyl propyl sulfide

c4110503

933

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

934

C₅H₁₂S

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

c6163640

935

CF₃CN

Acetonitrile, trifluoro-

cf3cn

936

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

937

B₂F₄

Diboron tetrafluoride

b2f4

938

C₂F₄

Tetrafluoroethylene

c2f4

939

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

940

C₂FCl₃

fluorotrichloroethene

c2fcl3

941

C₂Cl₄

Tetrachloroethylene

c2cl4

942

AsF₅

Arsenic pentafluoride

asf5

943

PCl₅

Phosphorus pentachloride

pcl5

944

SbCl₅

Antimony pentachloride

sbcl5

945

BrF₅

bromine pentafluoride

brf5

946

ClF₅

chlorinepentafluoride

clf5

947

IF₅

pentafluoroiodine

if5

948

CF₃CHO

trifluoroacetaldehyde

cf3cho

949

CCl₃CHO

trichloroacetaldehyde

ccl3cho

950

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

951

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

952

CF₃COOH

trifluoroacetic acid

cf3cooh

953

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

954

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

955

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

956

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

957

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

958

C₄H₈Cl₂

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

c2211678

959

C₄H₈Cl₂

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

c4028562

960

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

961

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

962

C₆H₅CH₂

benzyl radical

benzyl

963

C₆H₅CH₃

toluene

964

C₇H₈

cycloheptatriene

cht

965

C₇H₈

Norbornadiene

norbor

966

C₇H₈

Quadricyclane

qucy

967

C₇H₁₂

Norbornane

nor

968

C₇H₁₆

2-methylhexane

2mhex

969

C₇H₁₆

3-methylhexane

hex3m

970

C₇H₁₆

heptane

971

C₆H₇N

2-Methylpyridine

972

C₆H₅NH₂

aniline

973

C₆H₁₃N

2-Methylpiperidine

pip2m

974

C₆H₁₃N

cyclohexanamine

cham

975

C₆H₁₅N

triethylamine

tea

976

N₂O₅

Dinitrogen pentoxide

n2o5

977

C₄H₂O₃

Maleic Anhydride

malan

978

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

979

C₆H₅O

phenoxy radical

phenoxy

980

C₅H₅NO

2(1H)-Pyridinone

c72762006

981

C₅H₅NO

2(3H)-Pyridinone

c9000048

982

C₅H₅NO

2(5H)-Pyridinone

c9000037

983

C₅H₅NO

2-Pyridinol

c109104

984

C₅H₅NO

3(2H)-Pyridinone

c9000004

985

C₅H₅NO

3(4H)-Pyridinone

c9000026

986

C₅H₅NO

3(6H)-Pyridinone

c9000015

987

C₅H₅NO

3-Pyridinol

c109002

988

C₅H₅NO

4(1H)-Pryidinone

c9000060

989

C₅H₅NO

4(3H)-Pryidinone

c9000059

990

C₅H₅NO

4-Pyridinol

c626642

991

C₆H₅OH

phenol

992

C₆H₆O

2,4-Cyclohexadienone

c24599573

993

C₆H₅SH

Benzenethiol

phsh

994

C₄H₈O₂S

Sulfolane

sulfolane

995

CH(C₂H₃)₃

trivinyl methane

tvm

996

C₆H₁₀O

cyclohexanone

chexo

997

C₆H₁₂O

hexanal

c6h12o

998

C₃H₇OC₃H₇

di-n-propyl ether

propr

999

CF₃COF

trifluoroacetyl fluoride

cf3cof

1000

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1001

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1002

CF₃CHCl₂

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

cf3chcl2

1003

CHCl₂CClF₂

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

chcl2cclf2

1004

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1005

C₆H₅F

Fluorobenzene

bzf

1006

C₆H₅Cl

chlorobenzene

bzcl

1007

C₆H₅Br

bromobenzene

bzbr

1008

C₆H₅CCH

phenylacetylene

phac

1009

C₈H₆

benzocyclobutadiene

bcbd

1010

C₈H₆

Pentalene

pentalene

1011

C₆H₅CHCH₂

Styrene

styrene

1012

C₈H₈

cyclooctatetraene

cot

1013

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1014

CH₃C₆H₄CH₃

meta-xylene

mxylene

1015

CH₃C₆H₄CH₃

paraxylene

pxylene

1016

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1017

C₈H₁₆

cyclooctane

cyclooct

1018

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1019

C₈H₁₈

Octane

c8h18

1020

C₆H₅CN

phenyl cyanide

phcn

1021

C₄O₄^--

squarate dianion

c4o4--

1022

S₈

Octasulfur

1023

C₆H₄O₂

parabenzoquinone

pbq

1024

C₄H₄N₂O₂

Uracil

uracil

1025

C₆H₅OCH₃

Anisole

anisole

1026

C₆H₁₂O₂

Methyl pivalate

c598981

1027

C₆H₁₂O₂

Hexanoic acid

hexa

1028

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1029

CF₂ClCF₂Cl

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

cf2clcf2cl

1030

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1031

CF₂ClCFCl₂

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

cf2clcfcl2

1032

CF₃CCl₃

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

cf3ccl3

1033

C₂F₆

hexafluoroethane

c2f6

1034

IF₇

Iodine heptafluoride

if7

1035

C₆H₄F₂

metadifluorobenzene

mdfb

1036

C₆H₄F₂

orthodifluorobenzene

odfb

1037

C₉H₈

Indene

indene

1038

C₉H₈

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

snt

1039

C₉H₂₀

Nonane

nonane

1040

C₅H₄N₄

purine

1041

C₈H₇N

Indole

indole

1042

C₆H₅NO₂

Nitrobenzene

c6h5no2

1043

C₆H₅COOH

benzoic acid

benzo

1044

CH₃COC₆H₅

acetophenone

acph

1045

C₃Cl₃N₃

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

c3cl3n3

1046

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1047

C₁₀H₁₆

adamantane

1048

C₆N₄

Tetracyanoethylene

tcne

1049

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1050

C₃F₈

perfluoropropane

c3f8

1051

Fe(CO)₅

Iron pentacarbonyl

ipc

1052

Fe(C₅H₅)₂

ferrocene

fecp2

1053

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1054

C₁₂H₈

Acenaphthylene

acenaph

1055

C₁₂H₁₀

biphenyl

1056

C₁₂H₁₀

Heptalene

heptalene

1057

C₆H₁₂O₆

Inositol

inositol

1058

C₆F₆

hexafluorobenzene

c6f6

1059

C₁₄H₁₀

Anthracene

anth

1060

C₁₄H₁₀

Phenanthrene

phenanthrene

1061

C₁₆H₁₀

Pyrene

pyrene

1062

C₁₈H₁₂

Tetracene

tetracene

1063

C₆₀

Buckminsterfullerene

c60

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