CCCBDB List of Species with completed calculations

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List of which calculations are completed at QCISD /aug-cc-pVTZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na^-	Sodium atom anion	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	CuH	Copper monohydride	¹Σ	C_∞v
21	Be	Beryllium atom	¹S	K_h
22	Be⁺	Beryllium atom cation	²S	K_h
23	Mg	Magnesium atom	¹S	K_h
24	Mg^-	Magnesium atom anion	²P	K_h
25	Mg⁺	Magnesium atom cation	²S	K_h
26	BeH	beryllium monohydride	²Σ	C_∞v
27	MgH	magnesium monohydride	²Σ	C_∞v
28	TiH	Titanium monohydride	⁴Φ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	ScH	Scandium monohydride	¹Σ	C_∞v
50	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
51	GaH	Gallium monohydride	¹Σ	C_∞v
52	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
53	BH₂^-	boron dihydride anion	³B₁	C_2v
54	BH₂^-	boron dihydride anion	¹A₁	C_2v
55	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
56	BH₃	boron trihydride	¹A₁^'	D_3h
57	BH₃⁺	boron trihydride cation	²B₂	C_2v
58	BH₃⁺	boron trihydride cation		C_2v
59	AlH₃	aluminum trihydride	¹A₁^'	D_3h
60	AlH₃^-	aluminum trihydride anion		C_3v
61	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
62	ScH₃	Scandium trihydride	¹A₁^'	D_3h
63	ScH₃	Scandium trihydride	¹A₁	C_3v
64	GaH₃	Gallium trihydride	¹A₁^'	D_3h
65	BH₄	borohydride	²B₂	C_2v
66	BH₄^-	borohydride anion	¹A₁	T_d
67	C	Carbon atom	³P₀	K_h
68	C	Carbon atom	³P₁	K_h
69	C^-	Carbon atom anion	²D	K_h
70	C⁺	Carbon atom cation	²P	K_h
71	Si	Silicon atom	³P	K_h
72	Si	Silicon atom	¹S	K_h
73	Si^-	Silicon atom anion	⁴S	K_h
74	Si⁺	Silicon atom cation	²P	K_h
75	Ge	Germanium atom	³P	K_h
76	Ge^-	Germanium anion	⁴S	K_h
77	Ge⁺	Germanium cation	²P	K_h
78	CH	Methylidyne	²Π_1/2	C_∞v
79	SiH	Silylidyne	²Π	C_∞v
80	SiH^-	silicon monohydride anion	³Σ	C_∞v
81	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
82	GeH	germylidene	²Π	C_∞v
83	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
84	CH₂	Methylene	³B₁	C_2v
85	CH₂	Methylene	³Σ_G	D_∞h
86	CH₂	Methylene	¹A₁	C_2v
87	CH₂^-	methylene anion	²B₁	C_2v
88	CH₂⁺	methylene cation	²A₁	C_2v
89	CH₂⁺	methylene cation	²Π	D_∞h
90	SiH₂	silicon dihydride	³B₁	C_2v
91	GeH₂	germylene	¹A₁	C_2v
92	GeH₂^-	germylene anion	²B₁	C_2v
93	CH₃	Methyl radical	²A₁	D_3h
94	CH₃^-	methyl anion	¹A₁	C_3v
95	CH₃⁺	methyl cation	¹A₁^'	D_3h
96	SiH₃	Silyl radical	²A₁	C_3v
97	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
98	GeH₃	Germyl radical	²A₁	C_3v
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CH₄^-	Methane anion	²A₁	C_3v
106	CHD₃	methane-d3	¹A₁	C_3v
107	SiH₂D₂	silane-d2
108	SiH₄	Silane	¹A₁	T_d
109	GeH₄	Germane	¹A₁	T_d
110	SiH₅⁺	Silane, protonated
111	N	Nitrogen atom	⁴S	K_h
112	N	Nitrogen atom	²D	K_h
113	N^-	Nitrogen atom anion	³S	K_h
114	N⁺	Nitrogen atom cation	³P	K_h
115	P	Phosphorus atom	⁴S	K_h
116	P^-	Phosphorus atom anion	³P	K_h
117	P⁺	Phosphorus atom cation	³P	K_h
118	V	Vanadium atom	⁴F	K_h
119	V⁺	Vanadium atom cation	⁵D	K_h
120	As	Arsenic atomic	⁴S	K_h
121	As^-	Arsenic anion	³P	K_h
122	As⁺	Arsenic cation	³P	K_h
123	PH	phosphorus monohydride	³Σ^-	C_∞v
124	AsH	Arsenic monohydride	³Σ	C_∞v
125	AsH	Arsenic monohydride	¹Σ	C_∞v
126	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
127	NH₂	Amino radical	²B₁	C_2v
128	NH₂⁺	Amino cation	³B₁	C_2v
129	NH₂⁺	Amino cation	¹A₁	C_2v
130	AsH₂	Arsenic dihydride	²A₁	C_2v
131	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
132	NH₃	Ammonia	¹A₁	C_3v
133	NH₃^-	Ammonia anion	²A₁	C_3v
134	NH₃⁺	ammonia cation	²A₂^"	D_3h
135	PH₃	Phosphine	¹A₁	C_3v
136	PH₃⁺	Phosphine cation	²A₁	C_3v
137	AsH₃	Arsine	¹A₁	C_3v
138	AsH₃⁺	Arsine cation	²A₁	C_3v
139	AsH₄⁺	Arsonium
140	NH₄	Ammonium radical
141	NH₄⁺	ammonium cation	¹A₁	T_d
142	PH₄	Phosphoranyl radical
143	PH₄⁺	phosphonium cation
144	O	Oxygen atom	³S	K_h
145	O^-	Oxygen atom anion	²P	K_h
146	O⁺	Oxygen atom cation	⁴S	K_h
147	S	Sulfur atom	³P	K_h
148	S	Sulfur atom
149	S^-	Sulfur atom anion	²P	K_h
150	S⁺	Sulfur atom cation	⁴S	K_h
151	Se	Selenium atom	³P	K_h
152	Se^-	Selenium atom anion	²P	K_h
153	Se⁺	Selenium atom cation	⁴S	K_h
154	OH	Hydroxyl radical	²Π	C_∞v
155	OH^-	hydroxide anion	¹Σ	C_∞v
156	OH⁺	hydoxyl cation	³Σ	C_∞v
157	DS	Mercapto-d	²Π	C_∞v
158	HS	Mercapto radical	²Π	C_∞v
159	HS^-	mercapto anion	¹Σ	C_∞v
160	HS⁺	sulfur monohydride cation	³Σ	C_∞v
161	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
162	HSe	Selenium monohydride	²Π	C_∞v
163	HSe^-	selenium monohydride anion	¹Σ	C_∞v
164	HSe⁺	selenium monohydride cation	³Σ	C_∞v
165	D₂O	Deuterium oxide	¹A₁	C_2v
166	H₂O	Water	¹A₁	C_2v
167	H₂O^-	water anion	²A₁	C_2v
168	H₂O^-	water anion	²A^'	C_s
169	H₂O⁺	water cation	²B₁	C_2v
170	HDO	Water-d1	¹A₁	C_2v
171	H₂S	Hydrogen sulfide	¹A₁	C_2v
172	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
173	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
174	H₂Se	Hydrogen selenide	¹A₁	C_2v
175	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
176	H₃O⁺	hydronium cation	¹A₁	C_3v
177	H₃S⁺	Sulfonium cation	¹A₁	C_3v
178	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
179	F	Fluorine atom	²P	K_h
180	F^-	Fluorine atom anion	¹S	K_h
181	F⁺	Fluorine atom cation	³S	K_h
182	F⁺	Fluorine atom cation	¹D	K_h
183	Cl	Chlorine atom	²P	K_h
184	Cl^-	Chlorine atom anion	¹S	K_h
185	Cl⁺	Chlorine atom cation	³P	K_h
186	Cl⁺	Chlorine atom cation	¹D	K_h
187	Br	Bromine atom	²P	K_h
188	Br^-	Bromine atom anion	¹S	K_h
189	Br⁺	Bromine atom cation	³P	K_h
190	DF	Hydrofluoric acid-d	¹Σ	C_∞v
191	HF	Hydrogen fluoride	¹Σ	C_∞v
192	HF^-	hydrogen fluoride anion	²Σ	C_∞v
193	HF⁺	hydrogen fluoride cation	²Π	C_∞v
194	HCl	Hydrogen chloride	¹Σ	C_∞v
195	HCl^-	hydrogen chloride anion	²Σ	C_∞v
196	HCl⁺	hydrogen chloride cation	²Π	C_∞v
197	HBr	hydrogen bromide	¹Σ	C_∞v
198	HBr^-	hydrogen bromide anion	²Σ	C_∞v
199	HBr⁺	hydrogen bromide cation	²Π	C_∞v
200	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
201	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
202	Ne	Neon atom	¹S	K_h
203	Ne	Neon atom
204	Ne^-	Neon atom anion	²S	K_h
205	Ne⁺	Neon atom cation	²P	K_h
206	Ar	Argon atom	¹S	K_h
207	Ar^-	Argon atom anion	²S	K_h
208	Ar⁺	Argon atom cation	²P	K_h
209	Kr	Krypton atom	¹S	K_h
210	Kr⁺	Krypton cation	²P	K_h
211	HeLi⁺	Helium Lithium cation
212	NeH	neon hydrogen	²Σ	C_∞v
213	ArH⁺	Argon hydride cation	¹Σ	C_∞v
214	KrH⁺	Protonated Krypton	¹Σ	C_∞v
215	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
216	Li₂	Lithium diatomic	¹Σ_g	D_∞v
217	NaLi	lithium sodium	¹Σ	C_∞v
218	Na₂	Sodium diatomic	¹Σ_g	D_∞h
219	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
220	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
221	LiBe	Lithium Beryllium	²Σ	C_∞v
222	LiMg	Lithium magnesium	²Σ	C_∞v
223	NaBe	Sodium Beryllium	²Σ	C_∞v
224	NaMg	Sodium Magnesium	²Σ	C_∞v
225	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
226	Be₂	Beryllium diatomic	³Π_g	D_∞h
227	BeMg	Beryllium Magnesium	¹Σ	C_∞v
228	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
229	LiB	Lithium boride	³Π	C_∞v
230	LiAl	Lithium Aluminum
231	NaAl	Sodium aluminum	¹Σ	C_∞v
232	BeB	Beryllium monoboride	²Π	C_∞v
233	B₂	Boron diatomic	³Σ_g	D_∞h
234	B₂	Boron diatomic	¹Σ_g	D_∞h
235	B₂	Boron diatomic	⁵Σ_u	D_∞h
236	B₂⁺	Boron diatomic cation	²Π	D_∞h
237	BAl	Boron Aluminum	³Σ	C_∞v
238	BGa	Boron Gallium	³Σ	C_∞v
239	AlGa	Aluminum Gallium	³Σ	C_∞v
240	AlGa	Aluminum Gallium	¹Σ	C_∞v
241	Ga₂	Gallium diatomic	³P_iu
242	HBBH	Diborane(2)	³Σ_G	D_∞h
243	LiBH₄	Lithium borohydride	¹A₁	C_3v
244	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
245	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
246	B₂H₆	Diborane	¹A_g	D_2h
247	B₂H₆⁺	Diborane cation
248	Al₂H₆	dialane	¹A_G	D_2h
249	Ga₂H₆	digallane	¹A_G	D_2h
250	LiC	Lithium Carbide	⁴Σ	C_∞v
251	BeC	Beryllium Carbide	³Σ^-	C_∞v
252	BeC	Beryllium Carbide
253	BC	boron monocarbide	⁴Σ^-	C_∞v
254	AlC	Aluminum carbide	⁴Σ	C_∞v
255	BSi	Boron silicide	⁴Σ	C_∞v
256	BSi	Boron silicide	²Σ	C_∞v
257	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
258	C₂	Carbon diatomic	³Σ_g^-
259	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
260	SiC	silicon monocarbide	³Σ	C_∞v
261	SiC	silicon monocarbide	¹Σ	C_∞v
262	GeC	Germanium monocarbide	¹Σ	C_∞v
263	GeC	Germanium monocarbide
264	SiGe	Silicon Germanium
265	Ge₂	Germanium diatomic	³Σ_g	D_∞h
266	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
267	C₂H	Ethynyl radical	²Σ	C_∞v
268	C₂H^-	Ethynyl anion	¹Σ	C_∞v
269	C₂H₂	Acetylene	¹Σ_g	D_∞h
270	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
271	C₂H₂⁺	acetylene cation
272	CCH₂	vinylidene	³B₂	C_2v
273	H₂CC^-	vinylidene anion
274	HCCH^-	acetylene anion
275	HCCH^-	acetylene anion
276	Si₂H₂	disilyne
277	Si₂H₂	disilyne
278	Si₂H₂	disilyne
279	Si₂H₂	disilyne
280	CH₃Li	methyl lithium	¹A₁	C_3v
281	CH₂BH	methyleneborane	¹A₁	C_2v
282	C₂H₃	vinyl	²A^'	C_s
283	C₂H₃^-	vinyl anion	¹A^'	C_s
284	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
285	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
286	C₂H₄	Ethylene	¹A_g	D_2h
287	C₂H₄^-	Ethylene anion	²A_g	C_2h
288	C₂H₄⁺	Ethylene cation	²B₃	D₂
289	Si₂H₄	Disilene
290	Si₂H₄	Disilene
291	Si₂H₄	Disilene
292	CH₃BH₂	methylborane	¹A^'	C_s
293	C₂H₅	Ethyl radical	²A^'	C_s
294	C₂H₅^-	Ethyl anion	¹A^'	C_s
295	C₂H₆	Ethane	¹A_1g	D_3d
296	C₂H₆	Ethane	¹A₁^'	D_3h
297	C₂H₆⁺	ethane cation	²B_g	C_2h
298	C₂H₆⁺	ethane cation	²A_g	C_i
299	Si₂H₆	disilane	¹E_u	D_3d
300	GeH₃CH₃	methyl germane	¹A₁	C_3v
301	C₂H₇⁺	Ethane, protonated	¹A	C₂
302	LiN	Lithium Nitride	³Σ	C_∞v
303	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
304	LiP	Lithium monophosphide
305	LiP	Lithium monophosphide
306	BeN	Beryllium mononitride	⁴Σ	C_∞v
307	BeN	Beryllium mononitride	²Π	C_∞v
308	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
309	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
310	MgN	Magnesium Nitride
311	MgN	Magnesium Nitride
312	BP	Boron monophosphide	³Π	C_∞v
313	BP	Boron monophosphide	¹Σ	C_∞v
314	AlP	Aluminum monophosphide	³Σ	C_∞v
315	AlP	Aluminum monophosphide	³Π	C_∞v
316	AlP	Aluminum monophosphide	¹Σ	C_∞v
317	GaN	Gallium mononitride	³Π	C_∞v
318	GaN	Gallium mononitride	¹Σ	C_∞v
319	GaP	Gallium monophosphide	³Σ	C_∞v
320	GaP	Gallium monophosphide	¹Σ	C_∞v
321	GaAs	Gallium arsenide	³Π
322	GaAs	Gallium arsenide	¹Σ
323	BN	boron nitride	³Π	C_∞v
324	BN	boron nitride	¹Σ	C_∞v
325	CN	Cyano radical	²Σ	C_∞v
326	CN^-	cyanide anion	¹Σ	C_∞v
327	SiP	Silicon monophosphide	²Π	C_∞v
328	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
329	N₂	Nitrogen diatomic
330	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
331	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
332	PN	Phosphorus mononitride	¹Σ	C_∞v
333	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
334	AsN	Arsenic mononitride	¹Σ	C_∞v
335	AsP	Arsenic monophosphide	¹Σ	C_∞v
336	As₂	Arsenic diatomic	¹Σ_g	D_∞h
337	HNC	hydrogen isocyanide	¹Σ	C_∞v
338	HCN	Hydrogen cyanide	¹Σ	C_∞v
339	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
340	HNC⁺	hydrogen isocyanide cation
341	HCP	Phosphaethyne	¹Σ	C_∞v
342	HCP⁺	Phosphaethyne cation
343	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
344	LiNH₂	lithium amide
345	HBNH	Boranimine	¹Σ	C_∞v
346	CNH₂	Aminomethylidyne radical	²B₂	C_2v
347	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
348	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
349	HCNH	methyleneazane	²A^'	CS cis
350	HCNH	methyleneazane	²A^'	CS trans
351	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
352	H₂NN	Isodiazene
353	N₂H₂	(E)-diazene	¹A_g	C_2h
354	N₂H₂	(Z)-Diazene	¹A₁	C_2v
355	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
356	CH₂NH	Methanimine	¹A^'	C_s
357	CH₂NH⁺	Methanimine cation
358	CHNH₂	aminomethylene
359	CHNH₂⁺	Aminocarbene cation
360	CH₂PH	Phosphaethene	¹A^'	C_s
361	BH₂NH₂	Boranamine
362	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
363	N₂H₄	Hydrazine	¹A	C₂
364	N₂H₄⁺	hydrazine cation	²A_G	C_2h
365	CH₃NH₂	methyl amine	¹A^'	C_s
366	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
367	CH₃PH₂	Methyl phosphine	¹A^'	C_s
368	SiH₃NH₂	Silane, amino
369	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
370	BH₃PH₃	borane phosphine
371	BH₃NH₃	borane ammonia	¹A₁	C_3v
372	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
373	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
374	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
375	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
376	N₂H₇⁺	ammonia ammonium dimer
377	LiO	lithium oxide	²Σ	C_∞v
378	LiS	Lithium monosulfide	²Π	C_∞v
379	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
380	NaO	sodium monoxide	²Σ	C_∞v
381	NaS	Sodium sulfide	²Π	C_∞v
382	LiSe	Lithium monoselenide
383	BeO	beryllium oxide	¹Σ	C_∞v
384	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
385	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
386	BO	boron monoxide	²Σ	C_∞v
387	ScO	Scandium monoxide	²Σ	C_∞v
388	GaO	Gallium monoxide	²Σ	C_∞v
389	GaS	Gallium monosulfide
390	CO	Carbon monoxide	¹Σ	C_∞v
391	CO	Carbon monoxide	³Π	C_∞v
392	CO^-	carbon monoxide anion	²Π	C_∞v
393	CO⁺	carbon monoxide cation	²Σ	C_∞v
394	CS	carbon monosulfide	¹Σ	C_∞v
395	SiO	Silicon monoxide	¹Σ	C_∞v
396	SiS	silicon monosulfide	¹Σ	C_∞v
397	TiO	Titanium monoxide	³Δ	C_∞v
398	CSe	Carbon monoselenide	¹Σ	C_∞v
399	GeO	Germanium monoxide	¹Σ	C_∞v
400	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
401	GeS	Germanium monosulfide	¹Σ	C_∞v
402	SiSe	Silicon Monoselenide
403	SiSe⁺	Silicon Monoselenide cation
404	GeSe	Germanium monoselenide
405	NO	Nitric oxide	²Π	C_∞v
406	NO^-	nitric oxide anion	³Σ	C_∞v
407	NO⁺	nitric oxide cation	¹Σ	C_∞v
408	NS	Mononitrogen monosulfide	²Π	C_∞v
409	NS^-	nitrogen sulfide anion	³Σ	C_∞v
410	PO	Phosphorus monoxide	²Π	C_∞v
411	PS	phosphorus sulfide	²Σ	C_∞v
412	VO	Vanadium monoxide	⁴Σ^-
413	AsO	Arsenic monoxide	²Π	C_∞v
414	NSe	Nitrogen monoselenide	²Π	C_∞v
415	AsS	Arsenic monosulfide	²Π	C_∞v
416	PSe	Phosphorus monoselenide	²Π	C_∞v
417	AsSe	Arsenic monoselenide	²Π	C_∞v
418	O₂	Oxygen diatomic	³Σ_g	D_∞h
419	O₂	Oxygen diatomic	¹Δ_g	D_∞h
420	O₂^-	oxygen diatomic anion	²Π	D_∞h
421	O₂^--	dioxygen dianion
422	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
423	SO	Sulfur monoxide	³Σ	C_∞v
424	SO	Sulfur monoxide	¹Σ	C_∞v
425	SO⁺	sulfur monoxide cation	²Π	C_∞v
426	S₂	Sulfur diatomic	³Σ_g	D_∞h
427	SeO	Selenium monoxide	³Σ	C_∞v
428	Se₂	Selenium diatomic	³Σ_g	D_∞h
429	LiOH	lithium hydroxide	¹Σ	C_∞v
430	BeOH	beryllium monohydroxide	²A^'	C_s
431	BeOH	beryllium monohydroxide	²Σ	C_∞v
432	HBO	Boron hydride oxide	¹Σ	C_∞v
433	HBS	hydrogen boron sulfide	¹Σ	C_∞v
434	COH	Hydroxymethylidyne
435	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
436	HCO	Formyl radical	²A^'	C_s
437	HCO^-	formyl anion	¹A^'	C_s
438	HCO⁺	Formyl cation	¹Σ	C_∞v
439	HNO	Nitrosyl hydride	¹A^'	C_s
440	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
441	NOH	Hydroxyimidogen	³A^"	C_s
442	NOH⁺	O-protonated nitric oxide	²A^'	C_s
443	HNS	Sulfur imide	¹A^'	C_s
444	HNS^-	Sulfur imide anion	²A	C_s
445	HO₂	Hydroperoxy radical	²A^"	C_s
446	HO₂⁺	Hydroperoxy cation	³A^"	C_s
447	HSO⁺	Sulfur Monoxide, S-protonated
448	SOH	Sulfur Hydroxide
449	SOH⁺	Sulfur Monoxide, protonated
450	HS₂	Thiosulfeno radical	²A^"	C_s
451	H₂CO	Formaldehyde	¹A₁	C_2v
452	H₂CO^-	formaldehyde anion	²A^'	C_s
453	H₂CO^-	formaldehyde anion
454	H₂CO⁺	formaldehyde cation	²B₂	C_2v
455	HOCH	hydroxycarbene	¹A^'	CS trans
456	HOCH	hydroxycarbene	¹A^'	CS cis
457	H₂CS	Thioformaldehyde	¹A₁	C_2v
458	H₂CS^-	thioformaldehyde anion
459	H₂CS^-	thioformaldehyde anion
460	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
461	H₂CSe	Selenoformaldehyde
462	H₂NO	nitroxide	²B₁	C_2v
463	H₂NO	nitroxide	²A^'	C_s
464	H₂O₂	Hydrogen peroxide	¹A	C₂
465	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
466	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
467	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
468	H₂OO	water oxide
469	HOSH	hydrogen thioperoxide
470	H₂S₂	Disulfane	¹A	C₂
471	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
472	H₂Se₂	hydrogen diselenide
473	CH₂OH	Hydroxymethyl radical	²A	C₁
474	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
475	CH₃O^-	methoxy anion	¹A₁	C_3v
476	CH₃O⁺	Methoxy cation	³A₁	C_3v
477	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
478	NH₂OH	hydroxylamine	¹A^'	C_s
479	NH₂OH⁺	Hydroxylamine cation
480	NH₃O	Ammonia Oxide	¹A₁	C_3v
481	H₂POH	Phosphinous acid	¹A₁^'	CS trans
482	H₂POH	Phosphinous acid	¹A₁^'	CS cis
483	H₃PO	Phosphine oxide	¹A₁	C_3v
484	NH₂SH	Thiohydroxylamine
485	NH₂SH	Thiohydroxylamine
486	NH₃S	sulfidoazane
487	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
488	CH₃OH	Methyl alcohol	¹A^'	C_s
489	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
490	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
491	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
492	CH₃OH⁺	Methyl alcohol cation	²A	C₁
493	CH₃SH	Methanethiol	¹A^'	C_s
494	CH₃SH⁺	Methanethiol cation	²A^"	C_s
495	SiH₃OH	silanol
496	CH₃SeH	Methane selenol	¹A^'	C_s
497	NH₂OH₂⁺	protonated hydroxylamine
498	NH₃OH⁺	N-protonated hydroxylamine
499	H₂OH₂O	water dimer	¹A^'	C_s
500	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s

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 anion

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

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

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

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

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

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

100

CD₄

methane-d4

¹A₁

T_d

101

CH₂D₂

methane-d2

¹A₁

C_2v

102

CH₃D

methane-d

¹A₁

C_3v

103

CH₄

Methane

¹A₁

T_d

104

CH₄^-

Methane anion

²A₁

T_d

105

CH₄^-

Methane anion

²A₁

C_3v

106

CHD₃

methane-d3

¹A₁

C_3v

107

SiH₂D₂

silane-d2

108

SiH₄

Silane

¹A₁

T_d

109

GeH₄

Germane

¹A₁

T_d

110

SiH₅⁺

Silane, protonated

111

Nitrogen atom

⁴S

K_h

112

Nitrogen atom

²D

K_h

113

N^-

Nitrogen atom anion

³S

K_h

114

N⁺

Nitrogen atom cation

³P

K_h

115

Phosphorus atom

⁴S

K_h

116

P^-

Phosphorus atom anion

³P

K_h

117

P⁺

Phosphorus atom cation

³P

K_h

118

Vanadium atom

⁴F

K_h

119

V⁺

Vanadium atom cation

⁵D

K_h

120

Arsenic atomic

⁴S

K_h

121

As^-

Arsenic anion

³P

K_h

122

As⁺

Arsenic cation

³P

K_h

123

phosphorus monohydride

³Σ^-

C_∞v

124

AsH

Arsenic monohydride

³Σ

C_∞v

125

AsH

Arsenic monohydride

¹Σ

C_∞v

126

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

127

NH₂

Amino radical

²B₁

C_2v

128

NH₂⁺

Amino cation

³B₁

C_2v

129

NH₂⁺

Amino cation

¹A₁

C_2v

130

AsH₂

Arsenic dihydride

²A₁

C_2v

131

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

132

NH₃

Ammonia

¹A₁

C_3v

133

NH₃^-

Ammonia anion

²A₁

C_3v

134

NH₃⁺

ammonia cation

²A₂^"

D_3h

135

PH₃

Phosphine

¹A₁

C_3v

136

PH₃⁺

Phosphine cation

²A₁

C_3v

137

AsH₃

Arsine

¹A₁

C_3v

138

AsH₃⁺

Arsine cation

²A₁

C_3v

139

AsH₄⁺

Arsonium

140

NH₄

Ammonium radical

141

NH₄⁺

ammonium cation

¹A₁

T_d

142

PH₄

Phosphoranyl radical

143

PH₄⁺

phosphonium cation

144

Oxygen atom

³S

K_h

145

O^-

Oxygen atom anion

²P

K_h

146

O⁺

Oxygen atom cation

⁴S

K_h

147

Sulfur atom

³P

K_h

148

Sulfur atom

149

S^-

Sulfur atom anion

²P

K_h

150

S⁺

Sulfur atom cation

⁴S

K_h

151

Selenium atom

³P

K_h

152

Se^-

Selenium atom anion

²P

K_h

153

Se⁺

Selenium atom cation

⁴S

K_h

154

Hydroxyl radical

²Π

C_∞v

155

OH^-

hydroxide anion

¹Σ

C_∞v

156

OH⁺

hydoxyl cation

³Σ

C_∞v

157

Mercapto-d

²Π

C_∞v

158

Mercapto radical

²Π

C_∞v

159

HS^-

mercapto anion

¹Σ

C_∞v

160

HS⁺

sulfur monohydride cation

³Σ

C_∞v

161

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

162

HSe

Selenium monohydride

²Π

C_∞v

163

HSe^-

selenium monohydride anion

¹Σ

C_∞v

164

HSe⁺

selenium monohydride cation

³Σ

C_∞v

165

D₂O

Deuterium oxide

¹A₁

C_2v

166

H₂O

Water

¹A₁

C_2v

167

H₂O^-

water anion

²A₁

C_2v

168

H₂O^-

water anion

²A^'

C_s

169

H₂O⁺

water cation

²B₁

C_2v

170

HDO

Water-d1

¹A₁

C_2v

171

H₂S

Hydrogen sulfide

¹A₁

C_2v

172

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

173

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

174

H₂Se

Hydrogen selenide

¹A₁

C_2v

175

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

176

H₃O⁺

hydronium cation

¹A₁

C_3v

177

H₃S⁺

Sulfonium cation

¹A₁

C_3v

178

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

179

Fluorine atom

²P

K_h

180

F^-

Fluorine atom anion

¹S

K_h

181

F⁺

Fluorine atom cation

³S

K_h

182

F⁺

Fluorine atom cation

¹D

K_h

183

Chlorine atom

²P

K_h

184

Cl^-

Chlorine atom anion

¹S

K_h

185

Cl⁺

Chlorine atom cation

³P

K_h

186

Cl⁺

Chlorine atom cation

¹D

K_h

187

Bromine atom

²P

K_h

188

Br^-

Bromine atom anion

¹S

K_h

189

Br⁺

Bromine atom cation

³P

K_h

190

Hydrofluoric acid-d

¹Σ

C_∞v

191

Hydrogen fluoride

¹Σ

C_∞v

192

HF^-

hydrogen fluoride anion

²Σ

C_∞v

193

HF⁺

hydrogen fluoride cation

²Π

C_∞v

194

HCl

Hydrogen chloride

¹Σ

C_∞v

195

HCl^-

hydrogen chloride anion

²Σ

C_∞v

196

HCl⁺

hydrogen chloride cation

²Π

C_∞v

197

HBr

hydrogen bromide

¹Σ

C_∞v

198

HBr^-

hydrogen bromide anion

²Σ

C_∞v

199

HBr⁺

hydrogen bromide cation

²Π

C_∞v

200

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

201

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

202

Neon atom

¹S

K_h

203

Neon atom

204

Ne^-

Neon atom anion

²S

K_h

205

Ne⁺

Neon atom cation

²P

K_h

206

Argon atom

¹S

K_h

207

Ar^-

Argon atom anion

²S

K_h

208

Ar⁺

Argon atom cation

²P

K_h

209

Krypton atom

¹S

K_h

210

Kr⁺

Krypton cation

²P

K_h

211

HeLi⁺

Helium Lithium cation

212

NeH

neon hydrogen

²Σ

C_∞v

213

ArH⁺

Argon hydride cation

¹Σ

C_∞v

214

KrH⁺

Protonated Krypton

¹Σ

C_∞v

215

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

216

Li₂

Lithium diatomic

¹Σ_g

D_∞v

217

NaLi

lithium sodium

¹Σ

C_∞v

218

Na₂

Sodium diatomic

¹Σ_g

D_∞h

219

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

220

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

221

LiBe

Lithium Beryllium

²Σ

C_∞v

222

LiMg

Lithium magnesium

²Σ

C_∞v

223

NaBe

Sodium Beryllium

²Σ

C_∞v

224

NaMg

Sodium Magnesium

²Σ

C_∞v

225

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

226

Be₂

Beryllium diatomic

³Π_g

D_∞h

227

BeMg

Beryllium Magnesium

¹Σ

C_∞v

228

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

229

LiB

Lithium boride

³Π

C_∞v

230

LiAl

Lithium Aluminum

231

NaAl

Sodium aluminum

¹Σ

C_∞v

232

BeB

Beryllium monoboride

²Π

C_∞v

233

B₂

Boron diatomic

³Σ_g

D_∞h

234

B₂

Boron diatomic

¹Σ_g

D_∞h

235

B₂

Boron diatomic

⁵Σ_u

D_∞h

236

B₂⁺

Boron diatomic cation

²Π

D_∞h

237

BAl

Boron Aluminum

³Σ

C_∞v

238

BGa

Boron Gallium

³Σ

C_∞v

239

AlGa

Aluminum Gallium

³Σ

C_∞v

240

AlGa

Aluminum Gallium

¹Σ

C_∞v

241

Ga₂

Gallium diatomic

³P_iu

242

HBBH

Diborane(2)

³Σ_G

D_∞h

243

LiBH₄

Lithium borohydride

¹A₁

C_3v

244

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

245

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

246

B₂H₆

Diborane

¹A_g

D_2h

247

B₂H₆⁺

Diborane cation

248

Al₂H₆

dialane

¹A_G

D_2h

249

Ga₂H₆

digallane

¹A_G

D_2h

250

LiC

Lithium Carbide

⁴Σ

C_∞v

251

BeC

Beryllium Carbide

³Σ^-

C_∞v

252

BeC

Beryllium Carbide

253

boron monocarbide

⁴Σ^-

C_∞v

254

AlC

Aluminum carbide

⁴Σ

C_∞v

255

BSi

Boron silicide

⁴Σ

C_∞v

256

BSi

Boron silicide

²Σ

C_∞v

257

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

258

C₂

Carbon diatomic

³Σ_g^-

259

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

260

SiC

silicon monocarbide

³Σ

C_∞v

261

SiC

silicon monocarbide

¹Σ

C_∞v

262

GeC

Germanium monocarbide

¹Σ

C_∞v

263

GeC

Germanium monocarbide

264

SiGe

Silicon Germanium

265

Ge₂

Germanium diatomic

³Σ_g

D_∞h

266

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

267

C₂H

Ethynyl radical

²Σ

C_∞v

268

C₂H^-

Ethynyl anion

¹Σ

C_∞v

269

C₂H₂

Acetylene

¹Σ_g

D_∞h

270

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

271

C₂H₂⁺

acetylene cation

272

CCH₂

vinylidene

³B₂

C_2v

273

H₂CC^-

vinylidene anion

274

HCCH^-

acetylene anion

275

HCCH^-

acetylene anion

276

Si₂H₂

disilyne

277

Si₂H₂

disilyne

278

Si₂H₂

disilyne

279

Si₂H₂

disilyne

280

CH₃Li

methyl lithium

¹A₁

C_3v

281

CH₂BH

methyleneborane

¹A₁

C_2v

282

C₂H₃

vinyl

²A^'

C_s

283

C₂H₃^-

vinyl anion

¹A^'

C_s

284

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

285

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

286

C₂H₄

Ethylene

¹A_g

D_2h

287

C₂H₄^-

Ethylene anion

²A_g

C_2h

288

C₂H₄⁺

Ethylene cation

²B₃

D₂

289

Si₂H₄

Disilene

290

Si₂H₄

Disilene

291

Si₂H₄

Disilene

292

CH₃BH₂

methylborane

¹A^'

C_s

293

C₂H₅

Ethyl radical

²A^'

C_s

294

C₂H₅^-

Ethyl anion

¹A^'

C_s

295

C₂H₆

Ethane

¹A_1g

D_3d

296

C₂H₆

Ethane

¹A₁^'

D_3h

297

C₂H₆⁺

ethane cation

²B_g

C_2h

298

C₂H₆⁺

ethane cation

²A_g

C_i

299

Si₂H₆

disilane

¹E_u

D_3d

300

GeH₃CH₃

methyl germane

¹A₁

C_3v

301

C₂H₇⁺

Ethane, protonated

¹A

C₂

302

LiN

Lithium Nitride

³Σ

C_∞v

303

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

304

LiP

Lithium monophosphide

305

LiP

Lithium monophosphide

306

BeN

Beryllium mononitride

⁴Σ

C_∞v

307

BeN

Beryllium mononitride

²Π

C_∞v

308

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

309

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

310

MgN

Magnesium Nitride

311

MgN

Magnesium Nitride

312

Boron monophosphide

³Π

C_∞v

313

Boron monophosphide

¹Σ

C_∞v

314

AlP

Aluminum monophosphide

³Σ

C_∞v

315

AlP

Aluminum monophosphide

³Π

C_∞v

316

AlP

Aluminum monophosphide

¹Σ

C_∞v

317

GaN

Gallium mononitride

³Π

C_∞v

318

GaN

Gallium mononitride

¹Σ

C_∞v

319

GaP

Gallium monophosphide

³Σ

C_∞v

320

GaP

Gallium monophosphide

¹Σ

C_∞v

321

GaAs

Gallium arsenide

³Π

322

GaAs

Gallium arsenide

¹Σ

323

boron nitride

³Π

C_∞v

324

boron nitride

¹Σ

C_∞v

325

Cyano radical

²Σ

C_∞v

326

CN^-

cyanide anion

¹Σ

C_∞v

327

SiP

Silicon monophosphide

²Π

C_∞v

328

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

329

N₂

Nitrogen diatomic

330

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

331

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

332

Phosphorus mononitride

¹Σ

C_∞v

333

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

334

AsN

Arsenic mononitride

¹Σ

C_∞v

335

AsP

Arsenic monophosphide

¹Σ

C_∞v

336

As₂

Arsenic diatomic

¹Σ_g

D_∞h

337

HNC

hydrogen isocyanide

¹Σ

C_∞v

338

HCN

Hydrogen cyanide

¹Σ

C_∞v

339

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

340

HNC⁺

hydrogen isocyanide cation

341

HCP

Phosphaethyne

¹Σ

C_∞v

342

HCP⁺

Phosphaethyne cation

343

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

344

LiNH₂

lithium amide

345

HBNH

Boranimine

¹Σ

C_∞v

346

CNH₂

Aminomethylidyne radical

²B₂

C_2v

347

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

348

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

349

HCNH

methyleneazane

²A^'

CS cis

350

HCNH

methyleneazane

²A^'

CS trans

351

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

352

H₂NN

Isodiazene

353

N₂H₂

(E)-diazene

¹A_g

C_2h

354

N₂H₂

(Z)-Diazene

¹A₁

C_2v

355

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

356

CH₂NH

Methanimine

¹A^'

C_s

357

CH₂NH⁺

Methanimine cation

358

CHNH₂

aminomethylene

359

CHNH₂⁺

Aminocarbene cation

360

CH₂PH

Phosphaethene

¹A^'

C_s

361

BH₂NH₂

Boranamine

362

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

363

N₂H₄

Hydrazine

¹A

C₂

364

N₂H₄⁺

hydrazine cation

²A_G

C_2h

365

CH₃NH₂

methyl amine

¹A^'

C_s

366

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

367

CH₃PH₂

Methyl phosphine

¹A^'

C_s

368

SiH₃NH₂

Silane, amino

369

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

370

BH₃PH₃

borane phosphine

371

BH₃NH₃

borane ammonia

¹A₁

C_3v

372

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

373

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

374

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

375

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

376

N₂H₇⁺

ammonia ammonium dimer

377

LiO

lithium oxide

²Σ

C_∞v

378

LiS

Lithium monosulfide

²Π

C_∞v

379

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

380

NaO

sodium monoxide

²Σ

C_∞v

381

NaS

Sodium sulfide

²Π

C_∞v

382

LiSe

Lithium monoselenide

383

BeO

beryllium oxide

¹Σ

C_∞v

384

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

385

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

386

boron monoxide

²Σ

C_∞v

387

ScO

Scandium monoxide

²Σ

C_∞v

388

GaO

Gallium monoxide

²Σ

C_∞v

389

GaS

Gallium monosulfide

390

Carbon monoxide

¹Σ

C_∞v

391

Carbon monoxide

³Π

C_∞v

392

CO^-

carbon monoxide anion

²Π

C_∞v

393

CO⁺

carbon monoxide cation

²Σ

C_∞v

394

carbon monosulfide

¹Σ

C_∞v

395

SiO

Silicon monoxide

¹Σ

C_∞v

396

SiS

silicon monosulfide

¹Σ

C_∞v

397

TiO

Titanium monoxide

³Δ

C_∞v

398

CSe

Carbon monoselenide

¹Σ

C_∞v

399

GeO

Germanium monoxide

¹Σ

C_∞v

400

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

401

GeS

Germanium monosulfide

¹Σ

C_∞v

402

SiSe

Silicon Monoselenide

403

SiSe⁺

Silicon Monoselenide cation

404

GeSe

Germanium monoselenide

405

Nitric oxide

²Π

C_∞v

406

NO^-

nitric oxide anion

³Σ

C_∞v

407

NO⁺

nitric oxide cation

¹Σ

C_∞v

408

Mononitrogen monosulfide

²Π

C_∞v

409

NS^-

nitrogen sulfide anion

³Σ

C_∞v

410

Phosphorus monoxide

²Π

C_∞v

411

phosphorus sulfide

²Σ

C_∞v

412

Vanadium monoxide

⁴Σ^-

413

AsO

Arsenic monoxide

²Π

C_∞v

414

NSe

Nitrogen monoselenide

²Π

C_∞v

415

AsS

Arsenic monosulfide

²Π

C_∞v

416

PSe

Phosphorus monoselenide

²Π

C_∞v

417

AsSe

Arsenic monoselenide

²Π

C_∞v

418

O₂

Oxygen diatomic

³Σ_g

D_∞h

419

O₂

Oxygen diatomic

¹Δ_g

D_∞h

420

O₂^-

oxygen diatomic anion

²Π

D_∞h

421

O₂^--

dioxygen dianion

422

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

423

Sulfur monoxide

³Σ

C_∞v

424

Sulfur monoxide

¹Σ

C_∞v

425

SO⁺

sulfur monoxide cation

²Π

C_∞v

426

S₂

Sulfur diatomic

³Σ_g

D_∞h

427

SeO

Selenium monoxide

³Σ

C_∞v

428

Se₂

Selenium diatomic

³Σ_g

D_∞h

429

LiOH

lithium hydroxide

¹Σ

C_∞v

430

BeOH

beryllium monohydroxide

²A^'

C_s

431

BeOH

beryllium monohydroxide

²Σ

C_∞v

432

HBO

Boron hydride oxide

¹Σ

C_∞v

433

HBS

hydrogen boron sulfide

¹Σ

C_∞v

434

COH

Hydroxymethylidyne

435

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

436

HCO

Formyl radical

²A^'

C_s

437

HCO^-

formyl anion

¹A^'

C_s

438

HCO⁺

Formyl cation

¹Σ

C_∞v

439

HNO

Nitrosyl hydride

¹A^'

C_s

440

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

441

NOH

Hydroxyimidogen

³A^"

C_s

442

NOH⁺

O-protonated nitric oxide

²A^'

C_s

443

HNS

Sulfur imide

¹A^'

C_s

444

HNS^-

Sulfur imide anion

²A

C_s

445

HO₂

Hydroperoxy radical

²A^"

C_s

446

HO₂⁺

Hydroperoxy cation

³A^"

C_s

447

HSO⁺

Sulfur Monoxide, S-protonated

448

SOH

Sulfur Hydroxide

449

SOH⁺

Sulfur Monoxide, protonated

450

HS₂

Thiosulfeno radical

²A^"

C_s

451

H₂CO

Formaldehyde

¹A₁

C_2v

452

H₂CO^-

formaldehyde anion

²A^'

C_s

453

H₂CO^-

formaldehyde anion

454

H₂CO⁺

formaldehyde cation

²B₂

C_2v

455

HOCH

hydroxycarbene

¹A^'

CS trans

456

HOCH

hydroxycarbene

¹A^'

CS cis

457

H₂CS

Thioformaldehyde

¹A₁

C_2v

458

H₂CS^-

thioformaldehyde anion

459

H₂CS^-

thioformaldehyde anion

460

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

461

H₂CSe

Selenoformaldehyde

462

H₂NO

nitroxide

²B₁

C_2v

463

H₂NO

nitroxide

²A^'

C_s

464

H₂O₂

Hydrogen peroxide

¹A

C₂

465

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

466

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

467

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

468

H₂OO

water oxide

469

HOSH

hydrogen thioperoxide

470

H₂S₂

Disulfane

¹A

C₂

471

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

472

H₂Se₂

hydrogen diselenide

473

CH₂OH

Hydroxymethyl radical

²A

C₁

474

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

475

CH₃O^-

methoxy anion

¹A₁

C_3v

476

CH₃O⁺

Methoxy cation

³A₁

C_3v

477

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

478

NH₂OH

hydroxylamine

¹A^'

C_s

479

NH₂OH⁺

Hydroxylamine cation

480

NH₃O

Ammonia Oxide

¹A₁

C_3v

481

H₂POH

Phosphinous acid

¹A₁^'

CS trans

482

H₂POH

Phosphinous acid

¹A₁^'

CS cis

483

H₃PO

Phosphine oxide

¹A₁

C_3v

484

NH₂SH

Thiohydroxylamine

485

NH₂SH

Thiohydroxylamine

486

NH₃S

sulfidoazane

487

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

488

CH₃OH

Methyl alcohol

¹A^'

C_s

489

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

490

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

491

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

492

CH₃OH⁺

Methyl alcohol cation

²A

C₁

493

CH₃SH

Methanethiol

¹A^'

C_s

494

CH₃SH⁺

Methanethiol cation

²A^"

C_s

495

SiH₃OH

silanol

496

CH₃SeH

Methane selenol

¹A^'

C_s

497

NH₂OH₂⁺

protonated hydroxylamine

498

NH₃OH⁺

N-protonated hydroxylamine

499

H₂OH₂O

water dimer

¹A^'

C_s

500

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

501

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

502

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

503

LiF

lithium fluoride

¹Σ

C_∞v

504

LiCl

lithium chloride

¹Σ

C_∞v

505

NaF

sodium fluoride

¹Σ

C_∞v

506

NaF⁺

sodium fluoride cation

²Σ

C_∞v

507

NaCl

Sodium Chloride

¹Σ

C_∞v

508

LiBr

Lithium Bromide

¹Σ

C_∞v

509

LiF⁺

lithium fluoride cation

²Π

C_∞v

510

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

511

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

512

TiCl

Titanium Monochloride

⁴Σ

C_∞v

513

ZnF

Zinc monofluoride

²Σ

C_∞v

514

Boron monofluoride

¹Σ

C_∞v

515

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

516

AlCl

Aluminum monochloride

¹Σ

C_∞v

517

ScF

Scandium monofluoride

¹Σ

C_∞v

518

BBr

Boron monobromide

¹Σ

C_∞v

519

GaF

Gallium monofluoride

¹Σ

C_∞v

520

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

521

AlBr

Aluminum monobromide

522

GaCl

Gallium monochloride

¹Σ_G

C_∞v

523

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

524

GaBr

Gallium monobromide

525

Fluoromethylidyne

²Π

C_∞v

526

SiF

silicon monofluoride

²Π

C_∞v

527

SiF^-

silicon monofluoride anion

³Σ

C_∞v

528

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

529

SiCl

Clorosilylidyne

²Π

C_∞v

530

CBr

Carbon monobromide

²Π

C_∞v

531

GeF

Germanium monofluoride

²Π

C_∞v

532

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

533

GeCl

Germanium monochloride

²Π

C_∞v

534

GeCl⁺

Germanium monochloride cation

535

SiBr

Silicon monobromide

²Π

C_∞v

536

SiBr⁺

Silicon monobromide cation

537

NCl

nitrogen monochloride

³Σ

C_∞v

538

AsF

Arsenic monofluoride

³Σ

C_∞v

539

AsF

Arsenic monofluoride

¹Δ

C_∞v

540

NBr

nitrogen monobromide

³Σ^-

C_∞v

541

AsCl

Arsenic monochloride

³Σ

C_∞v

542

PBr

Phosphorus monobromide

543

Oxygen monofluoride

²Π

C_∞v

544

ClO

Monochlorine monoxide

²Π

C_∞v

545

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

546

Monosulfur monofluoride

²Π

C_∞v

547

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

548

SCl

sulfur monochloride

²Π

C_∞v

549

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

550

BrO

Bromine monoxide

²Π

C_∞v

551

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

552

BrO⁺

Bromine monoxide cation

553

SeF

Selenium monofluoride

²Π

C_∞v

554

SBr

Sulfur monobromide radical

555

SBr⁺

Sulfur monobromide cation

556

SeCl

Selenium monochloride

²Π

C_∞v

557

SeBr

Selenium monobromide

558

BrCl

Bromine monochloride

¹Σ

C_∞v

559

F₂

Fluorine diatomic

¹Σ_g

D_∞h

560

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

561

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

562

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

563

ClF⁺

clorine monofluoride cation

²Π

C_∞v

564

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

565

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

566

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

567

BrF

Bromine monofluoride

¹Σ

C_∞v

568

Br₂

Bromine diatomic

¹Σ_g

D_∞h

569

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

570

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

571

HCF

Fluoromethylene

¹A^'

C_s

572

HCF

Fluoromethylene

³A^"

C_s

573

HCCl

Chloromethylene

¹A^'

C_s

574

HCCl

Chloromethylene

³A^"

C_s

575

HSiF

fluorosilylene

576

HSiCl

Chlorosilylene

577

HSiBr

monobromosilylene

578

CHBr

bromomethylene

¹A^'

C_s

579

CHBr

bromomethylene

³A^"

C_s

580

HOF

Hypofluorous acid

¹A^'

C_s

581

HOCl

hypochlorous acid

¹A^'

C_s

582

HOCl⁺

hypochlorous acid cation

583

HOBr

Hypobromous acid

¹A^'

C_s

584

HOBr⁺

Hypobromous acid cation

²A^"

C_s

585

F₂H⁺

Fluorine, protonated

¹A^'

C_s

586

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

587

ClFH⁺

Chlorine fluoride, F-protonated

588

FClH⁺

Chlorine fluoride, Cl-protonated

589

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

590

CH₂Br

bromomethyl radical

²A^'

C_s

591

CH₂Br

bromomethyl radical

592

CH₂F

fluoromethyl radical

²A

C_s

593

CH₂F⁺

fluoromethyl cation

594

CH₂Cl⁺

chloromethyl cation

595

CH₂Cl

chloromethyl radical

²B₁

C_2v

596

NH₂Cl

chloramine

¹A^'

C_s

597

CH₃F⁺

methyl fluoride cation

598

CD₃F

methylfluoride-d3

¹A₁

C_3v

599

CH₃F

Methyl fluoride

¹A₁

C_3v

600

CD₃Cl

methyl chloride d3

¹A₁

C_3v

601

CH₃Cl

Methyl chloride

¹A₁

C_3v

602

CH₃Cl⁺

Methyl chloride cation

603

SiH₃F

monofluorosilane

¹A₁

C_3v

604

SiH₃Cl

chlorosilane

¹A₁

C₁

605

CH₃Br

methyl bromide

¹A₁

C_3v

606

GeH₃F

monofluorogermane

607

GeH₃Cl

monochlorogermane

608

SiH₃Br

bromosilane

¹A₁

C_3v

609

NH₃Cl⁺

protonated monochloroammonia

610

CH₃ClH⁺

methyl chloride, protonated

611

NH₄Cl

Ammonium chloride

612

LiNe⁺

Lithium Neon cation

613

Ne₂

Neon diatomic

¹Σ_g

D_∞h

614

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

615

Ar₂

Argon diatomic

¹S_g

D_∞h

616

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

617

Li₃

Lithium trimer

²B₂

C_2v

618

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

619

C₃

carbon trimer

¹Σ_g

D_∞h

620

C₃

carbon trimer

¹A₁

C_2v

621

SiC₂

Silicon dicarbide

622

C₃H₃

cyclopropenyl radical

²A^'

C_s

623

C₃H₄

cyclopropene

¹A₁

C_2v

624

CH₂CCH₂

allene

¹A₁

D_2d

625

CH₃CCH

propyne

¹A^'

C_3v

626

C₃H₅

Allyl radical

²A₂

C_2v

627

C₃H₅

Allyl radical

²A^"

C_s

628

C₃H₅⁺

Allyl cation

¹A₁

C_2v

629

CH₃CHCH

1-propenyl radical

²A^'

C_s

630

C₃H₆

Cyclopropane

¹A₁^'

D_3h

631

CH₂CHCH₃

Propene

¹A^'

C_s

632

C₃H₇

n-Propyl radical

²A^"

C₁

633

C₃H₇⁺

cyclopropane, protonated

634

CH₃CHCH₃

Isopropyl radical

²A

C₂

635

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

636

C₃H₈

Propane

¹A₁

C_2v

637

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

638

Si₃H₈

trisilane

639

LiCN

lithium cyanide

¹Σ

C*V LiCN

640

LiCN

lithium cyanide

¹A^'

C_s

641

LiCN

lithium cyanide

¹Σ

C*V LiNC

642

NaCN

Sodium Cyanide

¹Σ

C_∞v

643

NaCN

Sodium Cyanide

¹A

C_s

644

NaCN

Sodium Cyanide

¹Σ

C_∞v

645

ZnCN

Zinc monocyanide

²Σ

C_∞v

646

ZnNC

Zinc isocyanide

²Σ

C_∞v

647

AlCN

Aluminum monocyanide

648

AlNC

Aluminum isocyanide

649

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

650

CNN

Diazocarbene

651

NCN

Cyanoimidogen

³Σ_g

D_∞h

652

NCN

Cyanoimidogen

¹Σ_g

D_∞h

653

N₃

azide radical

²Π_g

D_∞h

654

N₃⁺

azide cation

³Σ_g

D_∞h

655

N₃⁺

azide cation

³Σ

C_∞v

656

HCCN

cyanomethylene

³A^"

C_s

657

HCCN

cyanomethylene

³Σ

C_∞v

658

HCCN

cyanomethylene

659

HN₃

hydrogen azide

¹A^'

C_s

660

HN₃⁺

Hydrazoic acid cation

661

HNCNH

diiminomethane

¹A

C₂

662

NH₂CN

cyanamide

¹A₁

C_2v

663

HNNNH⁺

1,2-Triazadienium

664

NH₂NN⁺

hydrazoic acid, protonated

665

CH₃CN

Acetonitrile

¹A₁

C_3v

666

CH₃CN^-

acetonitrile anion

²E

C_3v

667

CH₃CN^-

acetonitrile anion

²A^'

C_s

668

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

669

CH₃NC

methyl isocyanide

¹A₁

C_3v

670

CHNCH₂

2H-Azirine

671

CHNHCH

1H-Azirine

672

H₂CCNH

Ethenimine

673

H₂CNCH

methyleneaminomethylene

674

HCCNH₂

Ethynamine

675

HCNCH₂⁺

2H-Azirine cation

676

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

677

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

678

NH₂CNH⁺

cyanamide, cn protonated

679

NH₃CN⁺

cyanamide, amine protonated

680

CH₂CHNH

vinylazine

²A^"

CS cis

681

CH₂CHNH

vinylazine

²A^"

CS trans

682

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

683

CH₃CHNH

ethanimine

¹A^'

CS NH down

684

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

685

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

686

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

687

CH₃CH₂NH₂

Ethylamine

688

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

689

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

690

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

691

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

692

Li₂O

dilithium oxide

¹Σ_g

D_∞h

693

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

694

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

695

Li₂S

dilithium sulfide

¹A₁

C_2v

696

Na₂O

disodium monoxide

¹Σ_g

Linear

697

Na₂O

disodium monoxide

¹A₁

C_2v

698

Na₂S

Sodium sulfide

699

Na₂S

Sodium sulfide

700

LiO₂

Lithium dioxide

701

NaO₂

Sodium superoxide

702

CCO

Dicarbon monoxide

³Σ

C_∞v

703

CCO

Dicarbon monoxide

¹Π

C_∞v

704

NCO

isocyanato radical

²Π

C_∞v

705

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

706

N₂O

Nitrous oxide

¹Σ

C_∞v

707

N₂O^-

Nitrous oxide anion

²A^'

C_s

708

NNS

Nitrogen sulfide

¹Σ

C_∞v

709

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

710

CO₂

Carbon dioxide

¹Σ_g

D_∞h

711

CO₂^-

Carbon dioxide anion

²A₁

C_2v

712

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

713

OCS

Carbonyl sulfide

¹Σ

C_∞v

714

CS₂

Carbon disulfide

¹Σ_g

D_∞h

715

CS₂^-

Carbon disulfide anion

²A₁

C_2v

716

TiO₂

Titanium dioxide

¹A₁

C_2v

717

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

718

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

719

OCSe

Carbonyl selenide

¹Σ

C_∞v

720

SCSe

Carbon sulfide selenide

721

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

722

CSe₂

Carbon diselenide

¹A₁

D_∞h

723

NO₂

Nitrogen dioxide

²A₁

C_2v

724

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

725

NSO

sulfinyl amidogen

726

SNO

Nitrogen oxide sulfide

727

AsO₂

Aresenic dioxide

²A₁

C_2v

728

O₃

Ozone

¹A₁

C_s

729

SO₂

Sulfur dioxide

¹A₁

C_2v

730

SSO

Disulfur monoxide

¹A^'

C_s

731

S₃

Sulfur trimer

¹A₁

C_2v

732

S₃

Sulfur trimer

733

S₃^-

Sulfur trimer anion

²B₁

C_2v

734

S₃⁺

Sulfur trimer cation

²B₂

C_2v

735

SeO₂

Selenium dioxide

¹A₁

C_2v

736

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

737

HCCO

ketenyl radical

²Π

C_∞v

738

HCCO

ketenyl radical

²A^"

C_s

739

HCNO

fulminic acid

¹Σ

C_∞v

740

HCNO

fulminic acid

¹A^'

C_s

741

HNCS

Isothiocyanic acid

742

HSCN

thiocyanic acid

¹A^'

C_s

743

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

744

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

745

HCOO

formate neutral radical

²A^'

C_s

746

HOCO

Hydrocarboxyl radical

¹A^'

cis

747

HOCO

Hydrocarboxyl radical

¹A^'

trans

748

O₃H⁺

protonated ozone

¹A^'

C_s

749

O₃H⁺

protonated ozone

750

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

751

C₂H₂O

Oxirene

¹A₁

C_2v

752

CH₂CO

Ketene

¹A₁

C_2v

753

CH₂CS

Thioketene

754

Be(OH)₂

Beryllium hydroxide

755

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

756

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

757

NH₂NO

Nitrosamide

¹A

C₁

758

CH₂O₂

Dioxirane

¹A₁

C_2v

759

H₂COO

Dioxymethyl radical

²A^'

C_s

760

H₂COO⁺

dioxymethyl cation

²A^'

C_s

761

HCOOH

Formic acid

¹A^'

C_s

762

HCOOH

Formic acid

763

H₂O₃

Hydrogen trioxide

¹A

C₂

764

HSSSH

trisulfane

¹A

C₂

765

HSSSH

trisulfane

¹A^'

C_s

766

NaOCH₃

Sodium methoxide

¹A₁

C_3v

767

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

768

BH₃CO

Borane carbonyl

¹A₁

C_3v

769

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

770

CH₂CHO

Vinyloxy radical

²A^"

C_s

771

CH₂COH⁺

ketene, protonated

772

CH₂NOH

formaldoxime

¹A^'

C_s

773

CH₃NO

nitrosomethane

¹A^'

C_s

774

CHONH₂

formamide

¹A^'

Planar

775

CHONH₂

formamide

¹A

Non-Planar

776

CNOH₃

1,2-oxaziridine

¹A

C₁

777

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

778

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

779

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

780

CHSNH₂

thioformamide

781

NHCHSH

Methanimidothioic acid

782

CH₂OOH

CH2OOH radical

²A

C₁

783

C₂H₄O

Ethylene oxide

¹A₁

C_2v

784

C₂H₄O⁺

ethylene oxide cation

785

CH₃CHO

Acetaldehyde

¹A^'

C_s

786

CH₃CHO⁺

acetaldehyde cation

787

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

788

C₂H₄S

Thiirane

¹A₁

C_2v

789

CH₂CHSH

Ethenethiol

790

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

791

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

792

NH₂CHOH⁺

Formamide, O-protonated

793

CH₂(OH)₂

methanediol

¹A

C₂

794

CH₃SSH

Hydrogen methyl disulfide

795

HSCH₂SH

Methanedithiol

796

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

797

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

798

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

799

CH₃CH₂O

Ethoxy radical

²A^'

C_s

800

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

801

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

802

CH₃OCH₂

methoxymethyl radical

²A

C₁

803

NH₂CH₂OH

aminomethanol

804

CH₃CH₂OH

Ethanol

¹A^'

C_s

805

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

806

CH₃CH₂SH

ethanethiol

¹A^'

C_s

807

CH₃CH₂SH

ethanethiol

¹A

C₁

808

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

809

CH₃SCH₃⁺

dimethyl sulfide cation

810

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

811

CuF₂

Copper difluoride

²Π_g

D_∞h

812

CNF

iso cyanogen fluoride

¹Σ

C_∞v

813

FCN

Cyanogen fluoride

¹Σ

C_∞v

814

ClCN

chlorocyanogen

¹Σ

C_∞v

815

BrCN

Cyanogen bromide

¹Σ

C_∞v

816

FBO

Boron monofluoride monoxide

817

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

818

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

819

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

820

BeBr₂

Beryllium bromide

821

FCO

Carbonyl fluoride

²A^'

C_s

822

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

823

ClCO

carbonyl monochloride

²A^'

C_s

824

BF₂

Boron difluoride radical

²A₁

C_2v

825

FNO

Nitrosyl fluoride

¹A^'

C_s

826

ClNO

Nitrosyl chloride

¹A^'

C_s

827

FNS

Thionitrosyl fluoride

¹A^'

C_s

828

FSN

Thiazyl fluoride

¹A^'

C_s

829

OPCl

Phosphorus oxychloride

830

BrNO

Nitrosyl bromide

¹A^'

C_s

831

CF₂

Difluoromethylene

¹A₁

D_∞h

832

CF₂

Difluoromethylene

³B₁

C_2v

833

CFCl

chlorofluoromethylene

¹A^'

C_s

834

SiF₂

Silicon difluoride

¹A₁

C_2v

835

SiF₂

Silicon difluoride

³B₁

C_2v

836

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

837

CCl₂^-

dichloromethylene anion

²B₁

C_2v

838

GeF₂

Germanium difluoride

¹A₁

C_2v

839

GeCl₂

Germanium dichloride

¹A₁

C_2v

840

CBr₂

dibromomethylene

¹A₁

C_2v

841

CBr₂

dibromomethylene

³B₁

C_2v

842

FOO⁺

Fluorine dioxide cation

843

OClO

Chlorine dioxide

²B₁

D_∞h

844

OClO^-

Chlorine dioxide anion

¹A^'

C_s

845

ClSO

Sulfur chloride oxide

²A^"

C_s

846

BrOO

Bromine dioxide

847

OBrO

Bromine dioxide radical

²B₁

C_2v

848

PF₂

Phosphorus difluoride

849

PF₂⁺

Phosphorus difluoride cation

850

FClO

chlorosyl fluoride

¹A^'

C_s

851

F₂O

Difluorine monoxide

¹A₁

C_2v

852

ClOF

Chlorine hypofluorite

¹A^'

C_s

853

SF₂

sulfur difluoride

¹A₁

C_2v

854

SF₂^-

sulfur difluoride anion

²A^'

C_s

855

SF₂^-

sulfur difluoride anion

²Π

D_∞h

856

SCl₂

Sulfur dichloride

¹A₁

C_2v

857

SeF₂

Selenium difluoride

858

BrOCl

Bromine hypochlorite

¹A^'

C_s

859

SeCl₂

Selenium Dichloride

860

SBr₂

Sulfur dibromide

861

SeBr₂

Selenium dibromide

862

BrOBr

Bromine oxide

¹A₁

C_2v

863

F₃^-

trifluoride anion

¹Σ_g

D_∞h

864

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

865

Br₃^-

tribromide anion

866

SFCl

Sulfur chloride fluoride

867

HCCF

Fluoroacetylene

¹Σ

C_∞v

868

HCCCl

Chloroacetylene

¹Σ

C_∞v

869

HCCBr

bromoacetylene

¹Σ

C_∞v

870

HFCO

formyl fluoride

¹A^'

C_s

871

HFCO⁺

formyl fluoride cation

²A^'

C_s

872

COHCl

Formyl chloride

¹A^'

C_s

873

COHBr

Formyl bromide

¹A^'

C_s

874

CHCl₂

dichloromethyl radical

²B₁

C_2v

875

CHCl₂

dichloromethyl radical

²A^'

C_s

876

CHF₂

difluoromethyl radical

²A

C_s

877

CHF₂⁺

difluoromethyl cation

878

CHFCl

Chlorofluoromethyl radical

879

CHFCl⁺

Chlorofluoromethyl cation

880

CHCl₂⁺

dichloromethyl cation

881

CHBr₂

dibromomethyl radical

882

HOClO

Chlorous acid

¹A

C₁

883

NHF₂

difluoramine

884

NHCl₂

dichloroamine

885

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

886

CH₂FCl

fluorochloromethane

¹A^'

C_s

887

SiH₂F₂

difluorosilane

888

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

889

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

890

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

891

CH₂Br₂

dibromomethane

¹A₁

C_2v

892

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

893

CH₃MgBr

Methyl Magnesium Bromide

894

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

895

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

896

C₂H₃Br

vinyl bromide

¹A^'

C_s

897

CH₂FOH

fluoromethanol

898

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

899

CHClCH₃

1-chloroethyl radical

²A

C₁

900

C₂H₅F

fluoroethane

¹A^'

C_s

901

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

902

C₂H₅Br

Ethyl bromide

¹A^'

C_s

903

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

904

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

905

C₄

Carbon tetramer

³Σ_g

D_∞h

906

C₄

Carbon tetramer

907

C₄H₂

Diacetylene

¹Σ_g

D_∞h

908

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

909

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

910

C₄H₄

cyclobutadiene

¹A_g

D_2h

911

C₄H₄

Tetrahedrane

912

C₄H₆

1-Methylcyclopropene

¹A

C₁

913

C₄H₆

Cyclobutene

¹A₁

C_2v

914

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

915

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

916

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

917

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

918

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

919

C₄H₈

methylcyclopropane

¹A^'

C_s

920

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

921

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

922

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

923

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

924

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

925

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

926

Li₃N

trilithium nitride

¹A^'

D_3h

927

Li₃N

trilithium nitride

¹A₁

C_3v

928

C₂N₂

Cyanogen

¹Σ_g

D_∞h

929

As₄

Arsenic tetramer

¹A₁

T_d

930

HCCCN

Cyanoacetylene

¹Σ

C_∞v

931

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

932

H₂CNCN

cyanamide, methylene

933

HNCCNH

Ethenediimine

934

C₃H₃N

acrylonitrile

¹A^'

C_s

935

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

936

CH₃N₃

methyl azide

¹A^'

C_s

937

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

938

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

939

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

940

C₂H₅CN

ethyl cyanide

¹A^'

C_s

941

CH₅N₃

Guanidine

¹A

C₁

942

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

943

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

944

H₂NCHCHNH₂

diaminoethylene

945

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

946

CH₆N₃⁺

guanidinium

¹A₁

D₃

947

C₃H₇N

Cyclopropylamine

¹A^'

C₁

948

CH₇N₃

triaminomethane

949

C₄H₈

cyclobutane

¹A₁

D_2d

950

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

951

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

952

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

953

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

954

N(SiH₃)₃

trisilylamine

955

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

956

C₃O

Tricarbon monoxide

¹Σ

C_∞v

957

ONNO

NO dimer

¹A_g

trans C2H

958

ONNO

NO dimer

¹A₁

cis C2V

959

S₂N₂

Disulfur dinitride

¹A_G

D_2h

960

CS₃^--

Carbonotrithioate

961

NO₃^-

nitrate anion

¹A₁^'

D_3h

962

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

963

SO₃

Sulfur trioxide

¹A₁^'

D_3h

964

SO₃^--

Sulfate dianion

965

SeO₃

selenium trioxide

¹A₁^'

D_3h

966

S₄

Sulfur tetramer

967

S₄

Sulfur tetramer

968

S₄

Sulfur tetramer

969

HNO₃

Nitric acid

¹A^'

C_s

970

NH₂NO₂

nitramide

¹A^'

C_s

971

C₃H₂O

Propadienal

972

C₃H₂O

Propadienal

973

C₂H₂O₂

Ethanedial

¹A_g

C_2h

974

H₂CO₃

Carbonic acid

¹A₁

C_2v

975

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

976

H₂SO₃

Sulfurous acid

¹A^'

C_s

977

CH₃NCO

methylisocyante

978

HOCH₂CN

cyanomethanol

979

CH₃NO₂

Methane, nitro-

¹A^'

C_s

980

CH₃ONO

Methyl nitrite

¹A^'

C₁

981

NH₂COOH

Carbamic acid

¹A^'

C_s

982

NH₂COOH

Carbamic acid

¹A

C₁

983

H₃AlO₃

Aluminum hydroxide

984

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

985

C₃H₄O

Cyclopropanone

¹A₁

C_2v

986

CH₂CHCHO

Acrolein

¹A^'

C_s

987

CH₂CHCHO

Acrolein

988

NH₂CONH₂

Urea

¹A

C₂

989

NH₂CONH₂

Urea

¹A^'

C_s

990

NH₂CONH₂

Urea

¹A₁

C_2v

991

CH₃COOH

Acetic acid

¹A^'

C_s

992

CH₃OCHO

methyl formate

¹A^'

C_s

993

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

994

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

995

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

996

CH₃COCH₂

Acetonyl radical

²A^"

C_s

997

CH₂C(OH)NH₂

1-amino vinyl alchohol

998

CH₃C(OH)=NH

Ethaninidic acid

999

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1000

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1001

CH₃CONH₂

Acetamide

¹A^'

C₁

1002

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1003

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1004

CH₃CSNH₂

Ethanethioamide

1005

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1006

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1007

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1008

C₃H₅OH

Cyclopropanol

¹A

C₁

1009

C₃H₆O

2-Propen-1-ol

¹A

C₁

1010

C₃H₆O

Acetone enol

¹A^'

C_s

1011

C₃H₆O

Oxetane

¹A₁

C_2v

1012

C₃H₆O

Oxetane

¹A^'

C_s

1013

C₃H₆O

Propylene oxide

¹A

C₁

1014

CH₃CH₂CHO

Propanal

¹A^'

C_s

1015

C₃H₆S

Thietane

¹A^'

C_s

1016

C₃H₆S

Thiirane, methyl-

¹A

C₁

1017

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1018

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1019

C₃H₇OH

1-Propanol

¹A^'

C_s

1020

C₃H₇OH

1-Propanol

1021

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1022

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1023

Li₂F₂

Lithium fluoride dimer

1024

FNO₂

Nitryl fluoride

¹A₁

C_2v

1025

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1026

ClNO₂

Nitryl chloride

¹A₁

C_2v

1027

ClONO

chlorine nitrite

¹A^'

CS cis

1028

BrONO

Bromine nitrite

¹A^'

CS trans

1029

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1030

CF₂O

Carbonic difluoride

¹A₁

C_2v

1031

CF₂O⁺

Carbonic difluoride cation

1032

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1033

CCl₂O

Phosgene

¹A₁

C_2v

1034

Cl₂CS

Thiophosgene

¹A₁

C_2v

1035

COBr₂

Carbonic dibromide

¹A₁

C_2v

1036

BF₃

Borane, trifluoro-

¹A^'

D_3h

1037

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1038

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1039

BF₃⁺

boron trifluoride cation

1040

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1041

BClF₂

Chlorodifluoroborane

1042

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1043

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1044

BCl₃⁺

Boron Trichloride cation

1045

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1046

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1047

BBr₃

Boron tribromide

¹A₁^'

D_3h

1048

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1049

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1050

CF₂Cl

difluorochloromethyl radical

1051

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1052

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1053

CFCl₂

dichlorofluoromethyl radical

1054

CBr₃

tribromomethyl radical

1055

FOOF

Perfluoroperoxide

¹A

C₂

1056

ClO₂F

Chloryl fluoride

¹A^'

C_s

1057

F₂SO

Thionyl Fluoride

¹A^'

C_s

1058

ClOOCl

Dichlorine dioxide

¹A

C₂

1059

SOCl₂

thionyl chloride

¹A^'

C_s

1060

SSCl₂

Thiothionyl chloride

1061

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1062

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1063

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1064

NCl₃

nitrogen trichloride

¹A₁

C_3v

1065

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1066

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1067

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1068

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1069

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1070

SF₃

Sulfur trifluoride

²A^'

C_s

1071

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1072

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1073

HClO₃

Chloric Acid

¹A^'

C_s

1074

HClO₃

Chloric Acid

¹A

C₁

1075

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1076

SiHF₃

trifluorosilane

1077

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1078

CDCl₃

trichloromethane-d

¹A₁

C_3v

1079

CHCl₃

Chloroform

¹A₁

C_3v

1080

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1081

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1082

CHFClBr

fluorochlorobromomethane

¹A

C₁

1083

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1084

CHBr₂F

dibromofluoromethane

1085

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1086

CHBr₃

bromoform

¹A₁

C_3v

1087

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1088

AsF₃H⁺

Arsenic trifluoride, protonated

1089

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1090

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1091

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1092

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1093

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1094

CHClCHCl

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

¹A₁

C_2v

1095

CHBrCHBr

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

1096

CHBrCHBr

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

1097

CH₃COF

Acetyl fluoride

¹A^'

NULL

1098

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1099

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1100

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1101

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1102

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1103

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1104

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1105

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1106

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1107

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1108

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1109

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1110

CH₂CHCH₂F

Allyl Fluoride

1111

CH₂CHCH₂F

Allyl Fluoride

1112

CH₃CHCHF

trans-1-Fluoro-1-propene

1113

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1114

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1115

CH₂FCH₂OH

2-fluoroethanol

1116

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1117

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1118

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1119

CH₂FCH₂CH₃

1-Fluoropropane

1120

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1121

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1122

B₅H₉

pentaborane9

1123

C₅H₄

pentatetraene

1124

C₅H₆

Propellane

¹A₁

D_3h

1125

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1126

C₅H₈

Bicyclo[1.1.1]pentane

1127

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1128

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1129

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1130

C₄H₄N

pyrrolide radical

²A₂

C_2v

1131

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1132

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1133

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1134

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1135

C₄H₅N

Pyrrole

¹A₁

C_2v

1136

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1137

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1138

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1139

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1140

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1141

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1142

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1143

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1144

B₂O₃

diboron trioxide

1145

B₂O₃

diboron trioxide

1146

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1147

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1148

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1149

HOONO₂

peroxy nitric acid

¹A

C₁

1150

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1151

CHOOCHO

diformyl ether

1152

C₃H₃NO

Isoxazole

¹A^'

C_s

1153

C₃H₃NO

Oxazole

¹A^'

C_s

1154

C₃H₃NS

Thiazole

1155

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1156

C₄H₄Se

selenophene

1157

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1158

HOCHCCHOH

allenediol

¹A

C₂

1159

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1160

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1161

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1162

CH₂CHSCHCH₂

Divinyl sulfide

1163

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1164

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1165

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1166

C₄H₁₀O

1-Butanol

¹A^'

C_s

1167

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1168

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1169

C₄H₉SH

1-Butanethiol

1170

BrONO₂

Bromine nitrate

¹A^'

C_s

1171

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1172

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1173

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1174

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1175

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1176

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1177

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1178

CBrCl₂F

bromodichlorofluoromethane

1179

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1180

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1181

CBr₂ClF

dibromochlorofluoromethane

1182

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1183

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1184

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1185

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1186

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1187

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1188

SeF₄

Selenium tetrafluoride

1189

SCl₄

Sulfur tetrachloride

1190

HClO₄

perchloric acid

¹A

C_s

1191

CF₃OH

trifluoromethanol

¹A^'

C_s

1192

CH₂ClCCCl

1,3-dichloropropyne

1193

CHCl₂CCH

3,3-dichloropropyne

1194

CHCl₂CHO

dichloroacetaldehyde

1195

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1196

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1197

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1198

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1199

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1200

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1201

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1202

CH₂FCH₂CH₂F

1,3-difluoropropane

1203

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1204

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1205

C₂H₂N₂O

Furazan

1206

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1207

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1208

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1209

C₆H₅^-

phenyl anion

¹A₁

C_2v

1210

C₆H₆

Prismane

1211

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1212

C₆H₆

Benzvalene

¹A₁

C_2v

1213

C₆H₆

Dewar Benzene

1214

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1215

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1216

C₆H₈

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

¹A^'

C_2h

1217

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1218

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1219

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1220

C₆H₁₂

hex-1-ene

¹A^'

C_s

1221

N₃P₃

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

1222

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1223

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1224

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1225

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1226

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1227

C₃H₂O₃

vinylene carbonate

1228

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1229

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1230

C₅H₆O

2H-Pyran

1231

C₅H₆O

Pentadienal

1232

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1233

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1234

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1235

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1236

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1237

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1238

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1239

C₄F₂

difluorobutadiyne

1240

C₂ClF₃

Ethene, chlorotrifluoro-

1241

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1242

CFClCClF

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

¹A_G

C_2h

1243

CFClCFCl

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

¹A₁

C_2v

1244

C₂Br₄

tetrabromoethene

1245

SiF₅^-

silicon pentafluoride anion

1246

SF₅

Sulfur pentafluoride

²A₁

C_4v

1247

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1248

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1249

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1250

CHCl₂CHCl₂

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

1251

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1252

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1253

C₄H₈O₂

Butanoic acid

¹A

C₁

1254

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1255

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1256

C₇H₁₂

Norbornane

¹A₁

C_2v

1257

C₇H₁₄

cycloheptane

¹A

C₂

1258

CH(CN)₃

tricyanomethane

1259

HN=C=C(CN)₂

Dicyanoketenimine

1260

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1261

C₇H₁₀

Norbornene

1262

C₆H₁₂O

Oxepane

1263

F₂CCCF₂

tetrafluoroallene

1264

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1265

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1266

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1267

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1268

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1269

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1270

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1271

S₄N₄

Tetrasulfur tetranitride

1272

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1273

C₅H₉NO₂

Proline

¹A

C₁

1274

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1275

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1276

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1277

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1278

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1279

C₆H₄Cl₂

1,4-dichlorobenzene

1280

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1281

C(CN)₄

tetracyanomethane

¹A₁

T_d

1282

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1283

C₃F₆

hexafluoropropene

1284

C₁₀H₈

naphthalene

¹A_g

D_2h

1285

C₁₀H₁₀

bullvalene

1286

C₄F₆

perfluorobutadiene

¹A

C₂

1287

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1288

C₁₂H₈

biphenylene

¹A_g

D_2h

1289

C₆H₅COC₆H₅

benzophenone

¹A

C₂

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na⁺	Sodium atom cation	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	Be^-	Beryllium atom anion	be-
22	Ca	Calcium atom	ca
23	Ca^-	Calcium atom anion	ca-
24	Ca⁺	Calcium atom cation	ca+
25	Zn	Zinc atom	zn
26	Zn^-	Zinc atom anion	zn-
27	Zn⁺	Zinc atom cation	zn+
28	BeH^-	berylium monohydride anion	beh-
29	BeH⁺	beryllium monohydride cation	beh+
30	MgH^-	magnesium monohydride anion	mgh-
31	MgH⁺	magnesium monohydride cation	mgh+
32	CaH	Calcium monohydride	cah
33	CaH⁺	Calcium monohydride cation	cah+
34	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	BH₂	boron dihydride	bh2
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃^-	boron trihydride anion	bh3-
48	AlH₄^-	Aluminum tetrahydride anion	alh4-
49	C^-	Carbon atom anion	c-
50	Ti	Titanium atom	ti
51	Ti^-	Titanium atom anion	ti-
52	Ti⁺	Titanium atom cation	ti+
53	Sn	Tin atom	sn
54	Sn⁺	Tin cation	sn+
55	CH^-	methylidyne anion	ch-
56	CH⁺	Methylidyne cation	ch+
57	SiH₂^-	silicon dihydride anion	sih2-
58	SiH₂⁺	silicon dihydride cation	sih2+
59	SiH₃^-	Silyl anion	sih3-
60	CH₄⁺	Methane cation	ch4+
61	SnH₄	Stannane	snh4
62	Sb	Antimony atom	sb
63	NH	Imidogen	nh
64	NH^-	Imidogen anion	nh-
65	NH⁺	imidogen cation	nh+
66	PH^-	phosphorus monohydride anion	ph-
67	PH⁺	phosphorus monohydride cation	ph+
68	SbH	Antimony monohydride	sbh
69	ND₂	Amidogen-d2	nd2
70	PH₂	Phosphino radical	ph2
71	PH₂^-	Phosphino anion	ph2-
72	PH₂⁺	Phosphino cation	ph2+
73	ND₃	Ammonia-d3	nd3
74	SbH₃	Stibine	sbh3
75	Cr	Chromium atom	cr
76	Te	Tellurium atom	te
77	Te⁺	Tellurium atom cation	te+
78	DO	Hydroxyl-d	od
79	TeH	Telluryl radical	teh
80	D₂S	Hydrogen sulfide-d2	d2s
81	H₂Te	Hydrogen Telluride	h2te
82	Mn	Manganese atom	mn
83	I	Iodine atom	iodine
84	I^-	Iodine atom anion	iodine-
85	I⁺	Iodine atom cation	iodine+
86	DCl	Hydrochloric acid-d	dcl
87	HI	Hydrogen iodide	hi
88	HI⁺	Hydrogen iodide cation	hi+
89	H₂F⁺	dihydrogen fluoride cation	h2f+
90	H₂I⁺	Iodonium	h2i+
91	Fe	Iron atom	fe
92	Xe	Xenon atom	xe
93	NeH⁺	neon hydrogen cation	neh+
94	XeH⁺	Xenon, protonated	xeh+
95	Co	Cobalt atom	cobalt
96	Ni	Nickel atom	ni
97	Li₂^-	lithium diatomic anion	li2-
98	NaLi^-	lithium sodium anion	lina-
99	NaLi⁺	lithium sodium cation	lina+
100	LiK	Lithium Potassium	lik
101	NaK	Sodium Potassium	nak
102	NaK⁺	Sodium Potassium diatomic cation	nak+
103	K₂	Potassium diatomic	k2
104	Cu₂	Copper diatomic	cu2
105	Be₂^-	Beryllium diatomic anion	be2-
106	Be₂⁺	Beryllium diatomic cation	be2+
107	Mg₂^-	magnesium diatomic anion	mg2-
108	Mg₂⁺	magnesium diatomic cation	mg2+
109	Ca₂	Calcium diatomic	ca2
110	B₂^-	Boron diatomic anion	b2-
111	Al₂	Aluminum diatomic	al2
112	Al₂^-	aluminum diatomic anion	al2-
113	Al₂⁺	aluminum diatomic cation	al2+
114	CaC	Calcium monocarbide	cac
115	BC^-	boron monocarbide anion	bc-
116	BC⁺	boron monocarbide cation	bc+
117	C₂^-	carbon diatomic anion	c2-
118	SiC^-	silicon monocarbide anion	sic-
119	SiC⁺	silicon monocarbide cation	sic+
120	Si₂	Silicon diatomic	si2
121	Si₂^-	silcon diatomic anion	si2-
122	Si₂⁺	silcon diatomic cation	si2+
123	C₂H⁺	Ethynyl cation	c2h+
124	ZnCH₂	Zinc methylene	znch2
125	CCH₂	vinylidene	vinylidene
126	CuCH₃	monomethyl copper	cuch3
127	ZnCH₃	Zinc monomethyl	znch3
128	CH₃CH	methylmethylene	ch3ch
129	CH₂SiH₂	silaethylene	ch2sih2
130	C₂H₅⁺	Ethyl cation	c2h5+
131	CH₃SiH₃	methyl silane	ch3sih3
132	BeN^-	Beryllium mononitride anion	ben-
133	BN^-	boron nitride anion	bn-
134	AlN^-	aluminum mononitride anion	aln-
135	AlN⁺	aluminum mononitride cation	aln+
136	BN⁺	boron nitride cation	bn+
137	AlN	Aluminum nitride	aln
138	CN⁺	Cyano cation	cn+
139	CP	Carbon monophosphide	cp
140	CP^-	carbon monophosphide anion	cp-
141	CP⁺	carbon monophosphide cation	cp+
142	SiN	Silicon nitride	sin
143	SiN^-	silicon mononitride anion	sin-
144	SiN⁺	silicon mononitride cation	sin+
145	SiP^-	Silicon monophosphide anion	sip-
146	SiP⁺	Silicon monophosphide cation	sip+
147	TiN	Titanium mononitride	tin
148	PN^-	phosphorus nitride anion	pn-
149	PN⁺	phosphorus nitride cation	pn+
150	P₂^-	phosphorus diatomic anion	p2-
151	P₂⁺	phosphorus diatomic cation	p2+
152	SbN	Antimony nitride	sbn
153	HNB	hydrogen nitrogen boron	hnb
154	HCN^-	Hydrogen cyanide anion	hcn-
155	NNH	Dinitrogen monohydride	nnh
156	HPO	Hydrogen phosphorus oxide	hpo
157	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
158	H₂CN⁺	hydrocyanonium cation	h2cn+
159	P₂H₄	Diphosphine	p2h4
160	CH₃NH₃⁺	protonated methylamine	ch3nh3+
161	LiO^-	lithium oxide anion	lio-
162	LiO⁺	lithium oxide cation	lio+
163	NaO^-	sodium oxide anion	nao-
164	NaO⁺	sodium oxide cation	nao+
165	KO	Potassium monoxide	ko
166	KO⁺	Potassium monoxide cation	ko+
167	CuO	Copper Monoxide	cuo
168	BeO^-	Beryllium monoxide anion	beo-
169	BeS	beryllium sulfide	bes
170	MgO	magnesium oxide	mgo
171	MgO^-	magnesium oxide anion	mgo-
172	MgO⁺	magnesium oxide cation	mgo+
173	CaO	Calcium monoxide	cao
174	MgS	magnesium sulfide	mgs
175	MgS^-	magnesium sulfide anion	mgs-
176	MgS⁺	magnesium sulfide cation	mgs+
177	CaS	Calcium sulfide	cas
178	ZnO	zinc monoxide	zno
179	BeS^-	Beryllium monosulfide anion	bes-
180	BeS⁺	Beryllium monosulfide cation	bes+
181	BO^-	boron monoxide anion	bo-
182	AlO	Aluminum monoxide	alo
183	AlO^-	Aluminum monoxide anion	alo-
184	AlO⁺	aluminum monoxide cation	alo+
185	BS	boron sulfide	bs
186	BS^-	boron monosulfide anion	bs-
187	BS⁺	boron monosulfide cation	bs+
188	AlS	Aluminum sulfide	als
189	AlS^-	aluminum monosulfide anion	als-
190	AlS⁺	aluminum monosulfide cation	als+
191	BO⁺	boron monoxide cation	bo+
192	CS^-	carbon monosulfide anion	cs-
193	CS⁺	carbon monosulfide cation	cs+
194	SiO^-	silicon monoxide anion	sio-
195	SiO⁺	silicon monoxide cation	sio+
196	SiS^-	silicon monosulfide anion	sis-
197	SiS⁺	silicon monosulfide cation	sis+
198	CSe^-	Carbon monoselenide anion	cse-
199	CSe⁺	Carbon monoselenide cation	cse+
200	NS⁺	nitrogen sulfide cation	ns+
201	PO^-	phosphorus monoxide anion	po-
202	PO⁺	phosphorus monoxide cation	po+
203	PS^-	phosphorus monosulfide anion	ps-
204	PS⁺	phosphorus monosulfide cation	ps+
205	SO^-	sulfur monoxide anion	so-
206	S₂^-	sulfur diatomic anion	s2-
207	S₂⁺	sulfur diatomic cation	s2+
208	SeO^-	selenium monoxide anion	seo-
209	SeO⁺	selenium monoxide cation	seo+
210	SeS	Selenium monosulfide	ses
211	SeS^-	selenium monosulfide anion	ses-
212	SeS⁺	selenium monosulfide cation	ses+
213	TeO	Tellurium monoxide	teo
214	Se₂^-	selenium diatomic anion	se2-
215	Se₂⁺	selenium diatomic cation	se2+
216	Te₂	Tellurium diatomic	te2
217	NaOH	sodium hydroxide	naoh
218	KOH	Potassium hydroxide	koh
219	MgOH	magnesium hydroxide	mgoh
220	CaOH	Calcium monohydroxide	caoh
221	HCS	Thioformyl radical	hcs
222	HCS^-	Thioformyl anion	hcs-
223	HCS⁺	Thioformyl cation	hcs+
224	HNO^-	Nitrosyl hydride anion	hno-
225	HO₂^-	Hydroperoxy anion	ho2-
226	CH₃O	Methoxy radical	ch3o
227	CH₃S	thiomethoxy	ch3s
228	H₂ONH₃	Water Ammonia Dimer	h2onh3
229	LiCl^-	lithium chloride anion	licl-
230	LiCl⁺	lithium chloride cation	licl+
231	NaF^-	sodium fluoride anion	naf-
232	KF	Potassium Fluoride	kf
233	NaCl^-	sodium chloride anion	nacl-
234	NaCl⁺	sodium chloride cation	nacl+
235	KCl	Potassium Chloride	kcl
236	CuF	Copper monofluoride	cuf
237	LiBr^-	lithium bromide anion	libr-
238	LiBr⁺	lithium bromide cation	libr+
239	CuCl	Copper monochloride	cucl
240	NaBr	Sodium Bromide	nabr
241	NaBr^-	sodium bromide anion	nabr-
242	NaBr⁺	sodium bromide cation	nabr+
243	KBr	Potassium Bromide	kbr
244	LiI	Lithium Iodide	lii
245	NaI	Sodium Iodide	nai
246	KI	Potassium Iodide	ki
247	LiF^-	lithium fluoride anion	lif-
248	BeF	Beryllium monofluoride	bef
249	BeF⁺	Beryllium monofluoride cation	bef+
250	BeCl	beryllium monochloride	becl
251	MgF	Magnesium monofluoride	mgf
252	MgF^-	magnesium fluoride anion	mgf-
253	CaF	Calcium monofluoride	caf
254	MgCl	magnesium monochloride	mgcl
255	MgCl^-	magnesium monochloride anion	mgcl-
256	MgCl⁺	magnesium monochloride cation	mgcl+
257	CaCl	calcium monochloride	cacl
258	ZnF^-	Zinc monofluoride anion	znf-
259	ZnF⁺	Zinc monofluoride cation	znf+
260	ZnCl	Zinc monochloride	zncl
261	CaBr	Calcium monobromide	cabr
262	BeCl^-	beryllium monochloride anion	becl-
263	BeCl⁺	beryllium monochloride cation	becl+
264	BF^-	Boron monofluoride anion	bf-
265	BF⁺	Boron monofluoride cation	bf+
266	AlF^-	Aluminum monofluoride anion	alf-
267	AlF⁺	Aluminum monofluoride cation	alf+
268	BCl	boron monochloride	bcl
269	BCl^-	boron monochloride anion	bcl-
270	BCl⁺	boron monochloride cation	bcl+
271	AlCl^-	aluminum monochloride anion	alcl-
272	AlCl⁺	aluminum monochloride cation	alcl+
273	AlI	Aluminum monoiodide	ali
274	CF^-	carbon monofluoride anion	cf-
275	CF⁺	carbon monofluoride cation	cf+
276	CCl	carbon monochloride	ccl
277	CCl^-	carbon monochloride anion	ccl-
278	CCl⁺	carbon monochloride cation	ccl+
279	SiCl^-	silicon monochloride anion	sicl-
280	SiCl⁺	silicon monochloride cation	sicl+
281	NF	nitrogen fluoride	nf
282	NF^-	nitrogen monofluorine anion	nf-
283	NF⁺	nitrogen monofluoirde cation	nf+
284	NCl^-	nitrogen monochloride anion	ncl-
285	NCl⁺	nitrogen monochloride cation	ncl+
286	PF	phosphorus monofluoride	pf
287	PF^-	phosphorus monofluoride anion	pf-
288	PF⁺	phosphorus monofluoride cation	pf+
289	PCl	phosphorus chloride	pcl
290	PCl^-	phosphorus monochloride anion	pcl-
291	PCl⁺	phosphorus monochloride cation	pcl+
292	SbF	Antimony monofluoride	sbf
293	SbCl	Antimony monochloride	sbcl
294	FO^-	flourine oxide anion	fo-
295	FO⁺	fluorine monoxide cation	fo+
296	ClO^-	chlorine monoxide anion	clo-
297	SF^-	sulfur monofluoride anion	sf-
298	SCl^-	sulfur monochloride anion	scl-
299	IO	Iodine monoxide	io
300	ClF^-	clorine monofluoride anion	clf-
301	BrF^-	bromine fluoride anion	brf-
302	BrF⁺	bromine fluoride cation	brf+
303	BrCl^-	bromine chloride anion	brcl-
304	BrCl⁺	bromine chloride cation	brcl+
305	IF	Iodine monofluoride	if
306	ICl	Iodine monochloride	icl
307	IBr	Iodine monobromide	ibr
308	I₂	Iodine diatomic	i2
309	I₂⁺	Iodine diatomic cation	i2+
310	DOCl	Hypochlorous acid-d	docl
311	HOI	Hypoiodous acid	hoi
312	FHF	Hydrogen difluoride	fhf
313	NH₂F	monofluoroamine	nh2f
314	H₂F₂	Hydrogen fluoride dimer	h2f2
315	CH₃I	methyl iodide	ch3i
316	SiH₃I	Silyl Iodide	sih3i
317	C₃⁺	carbon trimer cation	c3+
318	C₃H₃	Propargyl radical	propargyl
319	C₃H₃^-	Propargyl anion	c3h3-
320	C₃H₃⁺	cyclopropenyl cation	cpr+
321	C₃H₃⁺	Propargyl cation	c3h3+
322	Zn(CH₃)₂	dimethyl zinc	dmz
323	KCN	Potassium cyanide	kcn
324	CuCN	Copper cyanide	cucn
325	N₃^-	azide anion	n3-
326	HCNN	diazomethyl radical	hcnn
327	CH₂N₂	diazirine	ch2n2
328	CH₂NN	diazomethane	ch2nn
329	NHCHNH₂	aminomethanimine	cn2h4
330	C₂H₅N	Aziridine	c2h5n
331	CH₂CHNH₂	aminoethene	aminoethene
332	CH₂NCH₃	N-methylmethanimine	nmm
333	NH₂BHNH₂	diaminoborane	nh2bhnh2
334	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
335	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
336	CNO^-	fulminate	cno-
337	NCO^-	cyanate	nco-
338	SCN	thiocyanato radical	scn
339	SCN^-	thiocyanide anion	scn-
340	BO₂	Boron dioxide	bo2
341	BO₂⁺	Boron dioxide cation	bo2+
342	N₂O⁺	Nitrous oxide cation	n2o+
343	OCS⁺	Carbonyl sulfide cation	cos+
344	SiO₂	silicon dioxide	sio2
345	CS₂⁺	Carbon disulfide cation	cs2+
346	SCTe	Carbon sulfide Telluride	scte
347	NO₂^-	Nitrogen dioxide anion	no2-
348	PO₂	Phosphorus dioxide	po2
349	PO₂^-	Phosphorus dioxide anion	po2-
350	PO₂⁺	Phosphorus dioxide cation	po2+
351	O₃^-	Ozone anion	o3-
352	O₃⁺	Ozone cation	o3+
353	SO₂^-	Sulfur dioxide anion	so2-
354	SO₂⁺	Sulfur dioxide cation	so2+
355	TeO₂	Tellurium Dioxide	teo2
356	CS₂H⁺	Carbon disulfide, protonated	cs2h+
357	HNCO	Isocyanic acid	hnco
358	HOCN	cyanic acid	hocn
359	HCO₂^-	formate anion	hco2-
360	HNNO	nitrosoazane	hnno
361	HOCO⁺	Hydrocarboxyl cation	hoco+
362	HNO₂	Nitrous acid	hno2
363	HNO₂⁺	nitrous acid cation	hno2+
364	CH₂CO⁺	Ketene cation	ch2co+
365	HCCOH	ethynol	hccoh
366	CH₃CO	Acetyl radical	ch3co
367	CH₃CO^-	Acetyl anion	ch3co-
368	CH₃CO⁺	acetyl cation	ch3co+
369	CH₃OO	methylperoxy radical	ch3oo
370	CH₃OO^-	methylperoxy anion	ch3oo-
371	CH₃OO⁺	methylperoxy cation	ch3oo+
372	CH₂CHOH	ethenol	ch2choh
373	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
374	CH₃OOH	Methyl peroxide	ch3ooh
375	H₂OH₂CO	water formaldehyde dimer	h2oh2co
376	CH₃OHH₂O	methanol water dimer	ch3ohh2o
377	H₂OCH₃OH	water methanol dimer	h2och3oh
378	ZnF₂	Zinc difluoride	znf2
379	ICN	Cyanogen iodide	icn
380	MgCl₂	Magnesium dichloride	mgcl2
381	CaCl₂	Calcium Chloride	cacl2
382	ZnCl₂	Zinc dichloride	zncl2
383	CaBr₂	Calcium dibromide	cabr2
384	CaF₂	Calcium difluoride	caf2
385	INO	Nitrosyl iodide	ino
386	CF₂^-	Difluoromethylene anion	cf2-
387	CF₂⁺	Difluoromethylene cation	cf2+
388	CCl₂	dichloromethylene	ccl2
389	CCl₂⁺	dichloromethylene cation	ccl2+
390	SiCl₂	Dichlorosilylene	sicl2
391	FOO	Dioxygen monofluoride radical	foo
392	ClOO	chloroperoxy radical	cloo
393	ClOO⁺	chloroperoxy cation	cloo+
394	OClO⁺	Chlorine dioxide cation	oclo+
395	ClS₂	Sulfur chloride	cls2
396	NF₂	Difluoroamino radical	nf2
397	NF₂⁺	Difluoroamino cation	nf2+
398	SF₂⁺	sulfur difluoride cation	sf2+
399	Cl₂O	Dichlorine monoxide	cl2o
400	I₃^-	triiodide	i3-
401	HCCF⁺	fluoroacetylene cation	hccf+
402	BHF₂	Difluoroborane	bhf2
403	BHCl₂	Borane, dichloro-	bhcl2
404	CH₂FI	fluoroiodomethane	ch2fi
405	CH₂ClI	chloroiodomethane	ch2cli
406	CH₂BrI	bromoiodomethane	ch2bri
407	CH₂I₂	Diiodomethane	ch2i2
408	CH₂CHF⁺	fluoroethene cation	ch2chf+
409	C₂H₃I	Vinyl iodide	c2h3i
410	CH₃OCl	methyl hypochlorite	ch3ocl
411	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
412	C₂H₅I	Ethyl iodide	c2h5i
413	XeF₂	Xenon difluoride	xef2
414	C₄⁺	Carbon tetramer cation	c4+
415	H₂CCCCH₂	Butatriene	h2cccch2
416	CH₃CCCH₃	2-Butyne	c503173
417	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
418	B(CH₃)₃	trimethylborane	bme3
419	Al(CH₃)₃	trimethyl aluminum	tma
420	C(CH₃)₃	Tert-butyl radical	tbutyl
421	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
422	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
423	SiH(CH₃)₃	trimethylsilane	trimsi
424	C₂N₂⁺	Cyanogen cation	c2n2+
425	P₄	Phosphorus tetramer	p4
426	C₃H₇N	Azetidine	azet
427	C₂H₈N₂	Ethylenediamine	ethdiam
428	CH₃NHNHCH₃	dimethyl hydrazine	dmh
429	As(CH₃)₃	trimethyl arsine	tmas
430	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
431	Li₂O₂	dilithium dioxide	li2o2
432	K₂O₂	dipotassium dioxide	k2o2
433	B₂O₂	Diboron dioxide	b2o2
434	CO₃^--	carbonate	co3--
435	NO₃	Nitrogen trioxide	no3
436	SO₃^-	Sulfur trioxide anion	so3-
437	SO₃⁺	Sulfur trioxide cation	so3+
438	TeO₃	Tellurium trioxide	teo3
439	HCO₃^-	bicarbonate anion	hco3-
440	HSO₃	Hydroxysulfonyl radical	hso3
441	C₂H₂CO	cyclopropenone	c2h2co
442	HCCCHO	2-propynal	hcccho
443	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
444	H₂CS₃	thiocarbonic acid	h2cs3
445	C₂H₃NO	Nitrosoethylene	c2h3no
446	CH₃COO^-	acetate anion	ch3coo-
447	H₃BO₃	Boric acid	h3bo3
448	C₃H₄O	2-Propyn-1-ol	c107197
449	C₃H₄O	allenol	c9000071
450	C₃H₄O	Methylketene	c6004440
451	NH₂CONH₂⁺	Urea cation	urea+
452	NH₂CSNH₂	Thiourea	thiourea
453	C₂H₄O₂	1,3-dioxetane	c2h4o2
454	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
455	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
456	HCOOHH₂O	Formic acid water dimer	hcoohh2o
457	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
458	C₂H₅OO	ethylperoxy radical	c2h5oo
459	CH₃COCH₃	Acetone	acetone
460	CH₃COCH₃^-	acetone anion	ch3coch3-
461	C₂H₆O₂	1,2-Ethanediol	ethdiol
462	CH₃OOCH₃	dimethylperoxide	dmp
463	CH₃SOCH₃	Dimethyl sulfoxide	dmso
464	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
465	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
466	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
467	C₃H₇SH	1-Propanethiol	prsh
468	CH₃CHSHCH₃	2-Propanethiol	isoprsh
469	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
470	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
471	Na₂F₂	Sodium Fluoride Dimer	na2f2
472	Na₂Cl₂	Disodium dichloride	na2cl2
473	C₂F₂	difluoroacetylene	c2f2
474	C₂Cl₂	dichloroacetylene	c2cl2
475	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
476	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
477	AlF₂Cl	Aluminum chloride difluoride	alclf2
478	AlFCl₂	Aluminum dichloride fluoride	alcl2f
479	AlCl₃	Aluminum trichloride	alcl3
480	AlBr₃	Aluminum Bromide	albr3
481	ClO₃	Chlorine trioxide	clo3
482	ClO₃^-	chlorate anion	clo3-
483	BrO₃^-	Bromate anion	bro3-
484	CF₃	Trifluoromethyl radical	cf3
485	CCl₃	Trichloromethyl radical	ccl3
486	CCl₃^-	Trichloromethyl anion	ccl3-
487	CCl₃⁺	Trichloromethyl cation	ccl3+
488	SiCl₃	trichlorosilyl radical	sicl3
489	SiCl₃⁺	trichlorosilyl cation	sicl3+
490	FSSF	Difluorodisulfane	fssf
491	S₂F₂	Thio-thionyl fluoride	s2f2
492	SeOCl₂	selenium oxychloride	seocl2
493	NF₃⁺	Nitrogen trifluoride cation	nf3+
494	SbF₃	Antimony Trifluoride	sbf3
495	SbCl₃	Antimony Trichloride	sbcl3
496	AsBr₃	Arsenic tribromide	asbr3
497	NI₃	Nitrogen triiodide	ni3
498	PI₃	Phosphorus triiodide	pi3
499	ClSSCl	Disulfur dichloride	s2cl2
500	BrF₃	Bromine trifluoride	brf3

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 cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

Be^-

Beryllium atom anion

be-

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-

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+

SnH₄

Stannane

snh4

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

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

TeH

Telluryl radical

teh

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

100

LiK

Lithium Potassium

lik

101

NaK

Sodium Potassium

nak

102

NaK⁺

Sodium Potassium diatomic cation

nak+

103

K₂

Potassium diatomic

104

Cu₂

Copper diatomic

cu2

105

Be₂^-

Beryllium diatomic anion

be2-

106

Be₂⁺

Beryllium diatomic cation

be2+

107

Mg₂^-

magnesium diatomic anion

mg2-

108

Mg₂⁺

magnesium diatomic cation

mg2+

109

Ca₂

Calcium diatomic

ca2

110

B₂^-

Boron diatomic anion

b2-

111

Al₂

Aluminum diatomic

al2

112

Al₂^-

aluminum diatomic anion

al2-

113

Al₂⁺

aluminum diatomic cation

al2+

114

CaC

Calcium monocarbide

cac

115

BC^-

boron monocarbide anion

bc-

116

BC⁺

boron monocarbide cation

bc+

117

C₂^-

carbon diatomic anion

c2-

118

SiC^-

silicon monocarbide anion

sic-

119

SiC⁺

silicon monocarbide cation

sic+

120

Si₂

Silicon diatomic

si2

121

Si₂^-

silcon diatomic anion

si2-

122

Si₂⁺

silcon diatomic cation

si2+

123

C₂H⁺

Ethynyl cation

c2h+

124

ZnCH₂

Zinc methylene

znch2

125

CCH₂

vinylidene

126

CuCH₃

monomethyl copper

cuch3

127

ZnCH₃

Zinc monomethyl

znch3

128

CH₃CH

methylmethylene

ch3ch

129

CH₂SiH₂

silaethylene

ch2sih2

130

C₂H₅⁺

Ethyl cation

c2h5+

131

CH₃SiH₃

methyl silane

ch3sih3

132

BeN^-

Beryllium mononitride anion

ben-

133

BN^-

boron nitride anion

bn-

134

AlN^-

aluminum mononitride anion

aln-

135

AlN⁺

aluminum mononitride cation

aln+

136

BN⁺

boron nitride cation

bn+

137

AlN

Aluminum nitride

aln

138

CN⁺

Cyano cation

cn+

139

Carbon monophosphide

140

CP^-

carbon monophosphide anion

cp-

141

CP⁺

carbon monophosphide cation

cp+

142

SiN

Silicon nitride

sin

143

SiN^-

silicon mononitride anion

sin-

144

SiN⁺

silicon mononitride cation

sin+

145

SiP^-

Silicon monophosphide anion

sip-

146

SiP⁺

Silicon monophosphide cation

sip+

147

TiN

Titanium mononitride

tin

148

PN^-

phosphorus nitride anion

pn-

149

PN⁺

phosphorus nitride cation

pn+

150

P₂^-

phosphorus diatomic anion

p2-

151

P₂⁺

phosphorus diatomic cation

p2+

152

SbN

Antimony nitride

sbn

153

HNB

hydrogen nitrogen boron

hnb

154

HCN^-

Hydrogen cyanide anion

hcn-

155

NNH

Dinitrogen monohydride

nnh

156

HPO

Hydrogen phosphorus oxide

hpo

157

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

158

H₂CN⁺

hydrocyanonium cation

h2cn+

159

P₂H₄

Diphosphine

p2h4

160

CH₃NH₃⁺

protonated methylamine

ch3nh3+

161

LiO^-

lithium oxide anion

lio-

162

LiO⁺

lithium oxide cation

lio+

163

NaO^-

sodium oxide anion

nao-

164

NaO⁺

sodium oxide cation

nao+

165

Potassium monoxide

166

KO⁺

Potassium monoxide cation

ko+

167

CuO

Copper Monoxide

cuo

168

BeO^-

Beryllium monoxide anion

beo-

169

BeS

beryllium sulfide

bes

170

MgO

magnesium oxide

mgo

171

MgO^-

magnesium oxide anion

mgo-

172

MgO⁺

magnesium oxide cation

mgo+

173

CaO

Calcium monoxide

cao

174

MgS

magnesium sulfide

mgs

175

MgS^-

magnesium sulfide anion

mgs-

176

MgS⁺

magnesium sulfide cation

mgs+

177

CaS

Calcium sulfide

cas

178

ZnO

zinc monoxide

zno

179

BeS^-

Beryllium monosulfide anion

bes-

180

BeS⁺

Beryllium monosulfide cation

bes+

181

BO^-

boron monoxide anion

bo-

182

AlO

Aluminum monoxide

alo

183

AlO^-

Aluminum monoxide anion

alo-

184

AlO⁺

aluminum monoxide cation

alo+

185

boron sulfide

186

BS^-

boron monosulfide anion

bs-

187

BS⁺

boron monosulfide cation

bs+

188

AlS

Aluminum sulfide

als

189

AlS^-

aluminum monosulfide anion

als-

190

AlS⁺

aluminum monosulfide cation

als+

191

BO⁺

boron monoxide cation

bo+

192

CS^-

carbon monosulfide anion

cs-

193

CS⁺

carbon monosulfide cation

cs+

194

SiO^-

silicon monoxide anion

sio-

195

SiO⁺

silicon monoxide cation

sio+

196

SiS^-

silicon monosulfide anion

sis-

197

SiS⁺

silicon monosulfide cation

sis+

198

CSe^-

Carbon monoselenide anion

cse-

199

CSe⁺

Carbon monoselenide cation

cse+

200

NS⁺

nitrogen sulfide cation

ns+

201

PO^-

phosphorus monoxide anion

po-

202

PO⁺

phosphorus monoxide cation

po+

203

PS^-

phosphorus monosulfide anion

ps-

204

PS⁺

phosphorus monosulfide cation

ps+

205

SO^-

sulfur monoxide anion

so-

206

S₂^-

sulfur diatomic anion

s2-

207

S₂⁺

sulfur diatomic cation

s2+

208

SeO^-

selenium monoxide anion

seo-

209

SeO⁺

selenium monoxide cation

seo+

210

SeS

Selenium monosulfide

ses

211

SeS^-

selenium monosulfide anion

ses-

212

SeS⁺

selenium monosulfide cation

ses+

213

TeO

Tellurium monoxide

teo

214

Se₂^-

selenium diatomic anion

se2-

215

Se₂⁺

selenium diatomic cation

se2+

216

Te₂

Tellurium diatomic

te2

217

NaOH

sodium hydroxide

naoh

218

KOH

Potassium hydroxide

koh

219

MgOH

magnesium hydroxide

mgoh

220

CaOH

Calcium monohydroxide

caoh

221

HCS

Thioformyl radical

hcs

222

HCS^-

Thioformyl anion

hcs-

223

HCS⁺

Thioformyl cation

hcs+

224

HNO^-

Nitrosyl hydride anion

hno-

225

HO₂^-

Hydroperoxy anion

ho2-

226

CH₃O

Methoxy radical

ch3o

227

CH₃S

thiomethoxy

ch3s

228

H₂ONH₃

Water Ammonia Dimer

h2onh3

229

LiCl^-

lithium chloride anion

licl-

230

LiCl⁺

lithium chloride cation

licl+

231

NaF^-

sodium fluoride anion

naf-

232

Potassium Fluoride

233

NaCl^-

sodium chloride anion

nacl-

234

NaCl⁺

sodium chloride cation

nacl+

235

KCl

Potassium Chloride

kcl

236

CuF

Copper monofluoride

cuf

237

LiBr^-

lithium bromide anion

libr-

238

LiBr⁺

lithium bromide cation

libr+

239

CuCl

Copper monochloride

cucl

240

NaBr

Sodium Bromide

nabr

241

NaBr^-

sodium bromide anion

nabr-

242

NaBr⁺

sodium bromide cation

nabr+

243

KBr

Potassium Bromide

kbr

244

LiI

Lithium Iodide

lii

245

NaI

Sodium Iodide

nai

246

Potassium Iodide

247

LiF^-

lithium fluoride anion

lif-

248

BeF

Beryllium monofluoride

bef

249

BeF⁺

Beryllium monofluoride cation

bef+

250

BeCl

beryllium monochloride

becl

251

MgF

Magnesium monofluoride

mgf

252

MgF^-

magnesium fluoride anion

mgf-

253

CaF

Calcium monofluoride

caf

254

MgCl

magnesium monochloride

mgcl

255

MgCl^-

magnesium monochloride anion

mgcl-

256

MgCl⁺

magnesium monochloride cation

mgcl+

257

CaCl

calcium monochloride

cacl

258

ZnF^-

Zinc monofluoride anion

znf-

259

ZnF⁺

Zinc monofluoride cation

znf+

260

ZnCl

Zinc monochloride

zncl

261

CaBr

Calcium monobromide

cabr

262

BeCl^-

beryllium monochloride anion

becl-

263

BeCl⁺

beryllium monochloride cation

becl+

264

BF^-

Boron monofluoride anion

bf-

265

BF⁺

Boron monofluoride cation

bf+

266

AlF^-

Aluminum monofluoride anion

alf-

267

AlF⁺

Aluminum monofluoride cation

alf+

268

BCl

boron monochloride

bcl

269

BCl^-

boron monochloride anion

bcl-

270

BCl⁺

boron monochloride cation

bcl+

271

AlCl^-

aluminum monochloride anion

alcl-

272

AlCl⁺

aluminum monochloride cation

alcl+

273

AlI

Aluminum monoiodide

ali

274

CF^-

carbon monofluoride anion

cf-

275

CF⁺

carbon monofluoride cation

cf+

276

CCl

carbon monochloride

ccl

277

CCl^-

carbon monochloride anion

ccl-

278

CCl⁺

carbon monochloride cation

ccl+

279

SiCl^-

silicon monochloride anion

sicl-

280

SiCl⁺

silicon monochloride cation

sicl+

281

nitrogen fluoride

282

NF^-

nitrogen monofluorine anion

nf-

283

NF⁺

nitrogen monofluoirde cation

nf+

284

NCl^-

nitrogen monochloride anion

ncl-

285

NCl⁺

nitrogen monochloride cation

ncl+

286

phosphorus monofluoride

287

PF^-

phosphorus monofluoride anion

pf-

288

PF⁺

phosphorus monofluoride cation

pf+

289

PCl

phosphorus chloride

pcl

290

PCl^-

phosphorus monochloride anion

pcl-

291

PCl⁺

phosphorus monochloride cation

pcl+

292

SbF

Antimony monofluoride

sbf

293

SbCl

Antimony monochloride

sbcl

294

FO^-

flourine oxide anion

fo-

295

FO⁺

fluorine monoxide cation

fo+

296

ClO^-

chlorine monoxide anion

clo-

297

SF^-

sulfur monofluoride anion

sf-

298

SCl^-

sulfur monochloride anion

scl-

299

Iodine monoxide

300

ClF^-

clorine monofluoride anion

clf-

301

BrF^-

bromine fluoride anion

brf-

302

BrF⁺

bromine fluoride cation

brf+

303

BrCl^-

bromine chloride anion

brcl-

304

BrCl⁺

bromine chloride cation

brcl+

305

Iodine monofluoride

306

ICl

Iodine monochloride

icl

307

IBr

Iodine monobromide

ibr

308

I₂

Iodine diatomic

309

I₂⁺

Iodine diatomic cation

i2+

310

DOCl

Hypochlorous acid-d

docl

311

HOI

Hypoiodous acid

hoi

312

FHF

Hydrogen difluoride

fhf

313

NH₂F

monofluoroamine

nh2f

314

H₂F₂

Hydrogen fluoride dimer

h2f2

315

CH₃I

methyl iodide

ch3i

316

SiH₃I

Silyl Iodide

sih3i

317

C₃⁺

carbon trimer cation

c3+

318

C₃H₃

Propargyl radical

propargyl

319

C₃H₃^-

Propargyl anion

c3h3-

320

C₃H₃⁺

cyclopropenyl cation

cpr+

321

C₃H₃⁺

Propargyl cation

c3h3+

322

Zn(CH₃)₂

dimethyl zinc

dmz

323

KCN

Potassium cyanide

kcn

324

CuCN

Copper cyanide

cucn

325

N₃^-

azide anion

n3-

326

HCNN

diazomethyl radical

hcnn

327

CH₂N₂

diazirine

ch2n2

328

CH₂NN

diazomethane

ch2nn

329

NHCHNH₂

aminomethanimine

cn2h4

330

C₂H₅N

Aziridine

c2h5n

331

CH₂CHNH₂

aminoethene

332

CH₂NCH₃

N-methylmethanimine

nmm

333

NH₂BHNH₂

diaminoborane

nh2bhnh2

334

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

335

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

336

CNO^-

fulminate

cno-

337

NCO^-

cyanate

nco-

338

SCN

thiocyanato radical

scn

339

SCN^-

thiocyanide anion

scn-

340

BO₂

Boron dioxide

bo2

341

BO₂⁺

Boron dioxide cation

bo2+

342

N₂O⁺

Nitrous oxide cation

n2o+

343

OCS⁺

Carbonyl sulfide cation

cos+

344

SiO₂

silicon dioxide

sio2

345

CS₂⁺

Carbon disulfide cation

cs2+

346

SCTe

Carbon sulfide Telluride

scte

347

NO₂^-

Nitrogen dioxide anion

no2-

348

PO₂

Phosphorus dioxide

po2

349

PO₂^-

Phosphorus dioxide anion

po2-

350

PO₂⁺

Phosphorus dioxide cation

po2+

351

O₃^-

Ozone anion

o3-

352

O₃⁺

Ozone cation

o3+

353

SO₂^-

Sulfur dioxide anion

so2-

354

SO₂⁺

Sulfur dioxide cation

so2+

355

TeO₂

Tellurium Dioxide

teo2

356

CS₂H⁺

Carbon disulfide, protonated

cs2h+

357

HNCO

Isocyanic acid

hnco

358

HOCN

cyanic acid

hocn

359

HCO₂^-

formate anion

hco2-

360

HNNO

nitrosoazane

hnno

361

HOCO⁺

Hydrocarboxyl cation

hoco+

362

HNO₂

Nitrous acid

hno2

363

HNO₂⁺

nitrous acid cation

hno2+

364

CH₂CO⁺

Ketene cation

ch2co+

365

HCCOH

ethynol

hccoh

366

CH₃CO

Acetyl radical

ch3co

367

CH₃CO^-

Acetyl anion

ch3co-

368

CH₃CO⁺

acetyl cation

ch3co+

369

CH₃OO

methylperoxy radical

ch3oo

370

CH₃OO^-

methylperoxy anion

ch3oo-

371

CH₃OO⁺

methylperoxy cation

ch3oo+

372

CH₂CHOH

ethenol

ch2choh

373

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

374

CH₃OOH

Methyl peroxide

ch3ooh

375

H₂OH₂CO

water formaldehyde dimer

h2oh2co

376

CH₃OHH₂O

methanol water dimer

ch3ohh2o

377

H₂OCH₃OH

water methanol dimer

h2och3oh

378

ZnF₂

Zinc difluoride

znf2

379

ICN

Cyanogen iodide

icn

380

MgCl₂

Magnesium dichloride

mgcl2

381

CaCl₂

Calcium Chloride

cacl2

382

ZnCl₂

Zinc dichloride

zncl2

383

CaBr₂

Calcium dibromide

cabr2

384

CaF₂

Calcium difluoride

caf2

385

INO

Nitrosyl iodide

ino

386

CF₂^-

Difluoromethylene anion

cf2-

387

CF₂⁺

Difluoromethylene cation

cf2+

388

CCl₂

dichloromethylene

ccl2

389

CCl₂⁺

dichloromethylene cation

ccl2+

390

SiCl₂

Dichlorosilylene

sicl2

391

FOO

Dioxygen monofluoride radical

foo

392

ClOO

chloroperoxy radical

cloo

393

ClOO⁺

chloroperoxy cation

cloo+

394

OClO⁺

Chlorine dioxide cation

oclo+

395

ClS₂

Sulfur chloride

cls2

396

NF₂

Difluoroamino radical

nf2

397

NF₂⁺

Difluoroamino cation

nf2+

398

SF₂⁺

sulfur difluoride cation

sf2+

399

Cl₂O

Dichlorine monoxide

cl2o

400

I₃^-

triiodide

i3-

401

HCCF⁺

fluoroacetylene cation

hccf+

402

BHF₂

Difluoroborane

bhf2

403

BHCl₂

Borane, dichloro-

bhcl2

404

CH₂FI

fluoroiodomethane

ch2fi

405

CH₂ClI

chloroiodomethane

ch2cli

406

CH₂BrI

bromoiodomethane

ch2bri

407

CH₂I₂

Diiodomethane

ch2i2

408

CH₂CHF⁺

fluoroethene cation

ch2chf+

409

C₂H₃I

Vinyl iodide

c2h3i

410

CH₃OCl

methyl hypochlorite

ch3ocl

411

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

412

C₂H₅I

Ethyl iodide

c2h5i

413

XeF₂

Xenon difluoride

xef2

414

C₄⁺

Carbon tetramer cation

c4+

415

H₂CCCCH₂

Butatriene

h2cccch2

416

CH₃CCCH₃

2-Butyne

c503173

417

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

418

B(CH₃)₃

trimethylborane

bme3

419

Al(CH₃)₃

trimethyl aluminum

tma

420

C(CH₃)₃

Tert-butyl radical

tbutyl

421

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

422

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

423

SiH(CH₃)₃

trimethylsilane

trimsi

424

C₂N₂⁺

Cyanogen cation

c2n2+

425

P₄

Phosphorus tetramer

426

C₃H₇N

Azetidine

azet

427

C₂H₈N₂

Ethylenediamine

ethdiam

428

CH₃NHNHCH₃

dimethyl hydrazine

dmh

429

As(CH₃)₃

trimethyl arsine

tmas

430

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

431

Li₂O₂

dilithium dioxide

li2o2

432

K₂O₂

dipotassium dioxide

k2o2

433

B₂O₂

Diboron dioxide

b2o2

434

CO₃^--

carbonate

co3--

435

NO₃

Nitrogen trioxide

no3

436

SO₃^-

Sulfur trioxide anion

so3-

437

SO₃⁺

Sulfur trioxide cation

so3+

438

TeO₃

Tellurium trioxide

teo3

439

HCO₃^-

bicarbonate anion

hco3-

440

HSO₃

Hydroxysulfonyl radical

hso3

441

C₂H₂CO

cyclopropenone

c2h2co

442

HCCCHO

2-propynal

hcccho

443

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

444

H₂CS₃

thiocarbonic acid

h2cs3

445

C₂H₃NO

Nitrosoethylene

c2h3no

446

CH₃COO^-

acetate anion

ch3coo-

447

H₃BO₃

Boric acid

h3bo3

448

C₃H₄O

2-Propyn-1-ol

c107197

449

C₃H₄O

allenol

c9000071

450

C₃H₄O

Methylketene

c6004440

451

NH₂CONH₂⁺

Urea cation

urea+

452

NH₂CSNH₂

Thiourea

thiourea

453

C₂H₄O₂

1,3-dioxetane

c2h4o2

454

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

455

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

456

HCOOHH₂O

Formic acid water dimer

hcoohh2o

457

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

458

C₂H₅OO

ethylperoxy radical

c2h5oo

459

CH₃COCH₃

Acetone

acetone

460

CH₃COCH₃^-

acetone anion

ch3coch3-

461

C₂H₆O₂

1,2-Ethanediol

ethdiol

462

CH₃OOCH₃

dimethylperoxide

dmp

463

CH₃SOCH₃

Dimethyl sulfoxide

dmso

464

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

465

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

466

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

467

C₃H₇SH

1-Propanethiol

prsh

468

CH₃CHSHCH₃

2-Propanethiol

isoprsh

469

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

470

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

471

Na₂F₂

Sodium Fluoride Dimer

na2f2

472

Na₂Cl₂

Disodium dichloride

na2cl2

473

C₂F₂

difluoroacetylene

c2f2

474

C₂Cl₂

dichloroacetylene

c2cl2

475

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

476

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

477

AlF₂Cl

Aluminum chloride difluoride

alclf2

478

AlFCl₂

Aluminum dichloride fluoride

alcl2f

479

AlCl₃

Aluminum trichloride

alcl3

480

AlBr₃

Aluminum Bromide

albr3

481

ClO₃

Chlorine trioxide

clo3

482

ClO₃^-

chlorate anion

clo3-

483

BrO₃^-

Bromate anion

bro3-

484

CF₃

Trifluoromethyl radical

cf3

485

CCl₃

Trichloromethyl radical

ccl3

486

CCl₃^-

Trichloromethyl anion

ccl3-

487

CCl₃⁺

Trichloromethyl cation

ccl3+

488

SiCl₃

trichlorosilyl radical

sicl3

489

SiCl₃⁺

trichlorosilyl cation

sicl3+

490

FSSF

Difluorodisulfane

fssf

491

S₂F₂

Thio-thionyl fluoride

s2f2

492

SeOCl₂

selenium oxychloride

seocl2

493

NF₃⁺

Nitrogen trifluoride cation

nf3+

494

SbF₃

Antimony Trifluoride

sbf3

495

SbCl₃

Antimony Trichloride

sbcl3

496

AsBr₃

Arsenic tribromide

asbr3

497

NI₃

Nitrogen triiodide

ni3

498

PI₃

Phosphorus triiodide

pi3

499

ClSSCl

Disulfur dichloride

s2cl2

500

BrF₃

Bromine trifluoride

brf3

501

IF₃

iodone trifluoride

if3

502

CHF₂Cl

difluorochloromethane

chf2cl

503

CHF₂I

difluoroiodomethane

chf2i

504

CHFClI

fluorochloroiodomethane

chfcli

505

CHCl₂I

dichloroiodomethane

chcl2i

506

CHI₃

Iodoform

chi3

507

C₂H₂F₂

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

c2h2f2e

508

C₂H₂F₂

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

c2h2f2z

509

CHClCHCl

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

chclchcle

510

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

511

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

512

CH₂ClCHO

chloroacetaldehyde

ch2clcho

513

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

514

CH₂CFCH₃

2-fluoropropene

2fpro

515

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

516

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

517

CH₃CH₂CH₂Br

n-propyl bromide

prbr

518

CH₃CHBrCH₃

i-propyl bromide

iprbr

519

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

520

C₅H₅

cyclopentadienyl radical

c5h5

521

C₅H₅^-

cylopentadienyl anion

c5h5-

522

C₅H₆

1,3-Cyclopentadiene

c542927

523

C₅H₆

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

c78808

524

C₅H₆

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

c2004695

525

C₅H₆

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

c1574409

526

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

527

C₅H₆

Cyclopropylacetylene

c6746947

528

C₅H₇

1,3-pentadienyl radical

pdyl

529

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

530

C₅H₈

1,2-Pentadiene

c591957

531

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

532

C₅H₈

1,3-Pentadiene, (E)-

c2004708

533

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

534

C₅H₈

1,4-Pentadiene

c591935

535

C₅H₈

1-pentyne

a1pentyne

536

C₅H₈

2,3-Pentadiene

c591968

537

C₅H₈

Cyclobutane, methylene-

c1120565

538

C₅H₈

Cyclopentene

c142290

539

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

540

C₅H₁₀

1-Butene, 2-methyl-

c563462

541

C₅H₁₀

2-Butene, 2-methyl-

c513359

542

C₅H₁₀

2-Pentene, (E)-

c646048

543

C₅H₁₀

2-Pentene, (Z)-

c627203

544

C₅H₁₀

Cyclopentane

c287923

545

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

546

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

547

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

548

C₅H₁₂

Butane, 2-methyl-

buta2

549

C₅H₁₂

Pentane

pentane

550

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

551

Si(CH₃)₄

tetramethylsilane

tms

552

N₂O₃

Dinitrogen trioxide

n2o3

553

C₃H₂N₂

Malononitrile

c3h2n2

554

CH₂N₄

1H-Tetrazole

1htz

555

C₂H₃N₃

1H-1,2,4-Triazole

c288880

556

C₃H₄N₂

1H-Pyrazole

1hpyraz

557

C₄H₅N

(E)-2-Butenenitrile

c627269

558

C₄H₅N

(Z)-2-Butenenitrile

c1190767

559

C₄H₅N

2H-pyrrole

pyrrole2

560

C₄H₅N

3H-pyrrole

pyrrole3

561

C₄H₅N

Cyclopropanecarbonitrile

c5500210

562

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

563

C₃H₆N₂

3-Aminopropionitrile

c151188

564

C₅H₈

Bicyclo[2.1.0]pentane

c185944

565

C₅H₈

Spiropentane

c157404

566

C₄H₉N

Cyclobutylamine

cbam

567

C₄H₉N

Pyrrolidine

pyrrolidine

568

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

569

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

570

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

571

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

572

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

573

C₃O₂⁺

Carbon suboxide cation

c3o2+

574

CaCO₃

Calcium Carbonate

caco3

575

PO₄^---

phosphate

po4---

576

SO₄^--

sulfate

so4--

577

HSO₄^-

bisulfate anion

hso4-

578

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

579

CHOCOOH

oxo acetic acid

oaa

580

H₂SO₄

Sulfuric acid

h2so4

581

H₂SeO₄

Selenic acid

h2seo4

582

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

583

CH₃NO₃

Methyl nitrate

ch3no3

584

H₃PO₄

Phosphoric Acid

h3po4

585

C₄H₄O

Furan

furan

586

C₄H₄O⁺

Furan cation

furan+

587

C₄H₄S

Thiophene

furans

588

C₃H₄O₂

β–Propiolactone

beta

589

C₃H₄O₂

2-Propenoic acid

propenoic2

590

C₃H₄O₂

propanedial

591

C₃H₄O₂

propenalol

592

C₂H₄O₃

trioxolane124

triox

593

CH₂CHCONH₂

Acrylamide

c79061

594

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

595

CH₅N₃S

Hydrazinecarbothioamide

c79196

596

H₂NCH₂COOH

Glycine

glycine

597

C₄H₆O

cis-2-butenal

butenal2c

598

C₄H₆O

Cyclobutanone

cbutone

599

C₄H₆O

Furan, 2,3-dihydro-

furan23h

600

C₄H₆O

Furan, 2,5-dihydro-

furan25h

601

CH₂CHOCHCH₂

Vinyl ether

vinylether

602

CHOCHCHCH₃

2-Butenal

butenal2

603

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

604

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

605

C₂H₆N₂O

Urea, methyl-

c598505

606

C₃H₆O₂

1,3-Dioxolane

dioxolane

607

CH₃CH₂COOH

Propanoic Acid

propanoic

608

CH₃COOCH₃

methyl acetate

aame

609

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

610

C₃H₇NO

dimethylformamide

dmf

611

C₃H₇NO

Propanamide

propanam

612

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

613

C₄H₈O

Cyclobutanol

c2919235

614

C₄H₈O

Furan, tetrahydro-

thf

615

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

616

CH₃COCH₂CH₃

2-Butanone

buta2one

617

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

618

CHOCH₂CH₂CH₃

Butanal

butanal

619

C₃H₈O₂

1,3-Propanediol

c504632

620

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

621

C₃H₈O₂

Methane, dimethoxy-

c109875

622

C₃H₈O₂

Propylene glycol

c57556

623

C₃H₈S₂

1,3-Propanedithiol

c109808

624

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

625

C₄H₁₀O

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

butanol2

626

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

627

C₄H₁₀O

Ethoxy ethane

etoet

628

C₄H₁₀O

Propane, 2-methoxy-

c598538

629

C₄H₁₀O⁺

1-Butanol cation

butanol1+

630

C₂H₅SC₂H₅

Diethyl sulfide

etset

631

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

632

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

633

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

634

FNO₃

Fluorine nitrate

fno3

635

ClONO₂

Chlorine nitrate

clono2

636

TiCl₄

Titanium tetrachloride

ticl4

637

ClO₄^-

perchlorate anion

clo4-

638

BF₄^-

tetrafluoroboron anion

bf4-

639

ClFO₃

Perchloryl fluoride

clfo3

640

SO₂Cl₂

Sulfuryl chloride

so2cl2

641

F₃NO

Nitrogen trifluoride oxide

f3no

642

F₃PO

Phosphoryl fluoride

pf3o

643

Cl₃PO

Phosphoryl chloride

pcl3o

644

CF₄

Carbon tetrafluoride

cf4

645

SiF₄

Silicon tetrafluoride

sif4

646

CFCl₃

Trichloromonofluoromethane

cfcl3

647

CCl₄

Carbon tetrachloride

ccl4

648

CCl₄⁺

Carbon tetrachloride cation

ccl4+

649

SiCl₄

Silane, tetrachloro-

sicl4

650

CF₃I

trifluoroiodomethane

cf3i

651

CBrCl₃

Methane, bromotrichloro-

cbrcl3

652

CCl₃I

trichloroiodomethane

ccl3i

653

CFClBrI

fluorochlorobromoiodomethane

cfclbri

654

CF₂I₂

difluorodiiodomethane

cf2i2

655

CBr₄

Carbon tetrabromide

cbr4

656

CCl₂I₂

dichlorodiiodomethane

ccl2i2

657

CBr₃I

tribromoiododmethane

cbr3i

658

GeBr₄

Germanium tetrabromide

gebr4

659

CI₄

tetraiodomethane

ci4

660

SiI₄

silicon tetraiodide

sii4

661

C₂HF₃

Trifluoroethylene

c2hf3

662

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

663

CHClCCl₂

Trichloroethylene

chclccl2

664

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

665

HSO₃F

Fluorosulfonic acid

hso3f

666

CHClCCHCl

1,3-dichloroallene

chclcchcl

667

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

668

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

669

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

670

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

671

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

672

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

673

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

674

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

675

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

676

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

677

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

678

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

679

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

680

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

681

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

682

CH₃CClCHCH₃

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

bute2cl2e

683

CH₃CClCHCH₃

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

bute2cl2z

684

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

685

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

686

C₄H₉F

1-fluorobutane

butaf1

687

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

688

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

689

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

690

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

691

XeF₄

Xenon tetrafluoride

xef4

692

C₆H₄

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

c6h4e

693

C₆H₄

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

c6h4z

694

C₆H₄

Benzyne

benzyne

695

C₆H₅

phenyl

696

C₆H₆

2,4-Hexadiyne

hexadiyne

697

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

698

C₆H₆

Benzene

benzene

699

C₆H₆⁺

Benzene cation

c6h6+

700

C₆H₇⁺

benzene, protonated

c6h7+

701

C₆H₈

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

c821078

702

C₆H₈

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

hexatri135

703

C₆H₈

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

hetr234c

704

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

705

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

706

C₆H₈

3-Methylenecyclopentene

c930267

707

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

708

C₆H₈

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

c30830207

709

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

710

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

711

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

712

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

713

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

714

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

715

C₆H₁₀

1-Hexyne

hexyne1

716

C₆H₁₀

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

hexdi24ee

717

C₆H₁₀

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

hexdi24ez

718

C₆H₁₀

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

hexdi24zz

719

C₆H₁₀

2-Hexyne

c764352

720

C₆H₁₀

3-Hexyne

hexyne3

721

C₆H₁₀

cyclohexene

722

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

723

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

724

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

725

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

726

C₆H₁₂

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

dmcb12t

727

C₆H₁₂

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

dmcb13t

728

C₆H₁₂

(E)-2-Hexene

e2hexene

729

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

730

C₆H₁₂

(E)-hex-3-ene

e3hexene

731

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

732

C₆H₁₂

(Z)-hex-2-ene

z2hexene

733

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

734

C₆H₁₂

3-methylenepentane

c760214

735

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

736

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

737

C₆H₁₂

Cyclohexane

cyclohexane

738

C₆H₁₂

Cyclopentane, methyl-

c96377

739

C₆H₁₂

Ethylcyclobutane

c4806615

740

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

741

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

742

C₆H₁₄

Hexane

hexane

743

C₆H₁₄

Pentane, 2-methyl-

penta2

744

C₆H₁₄

Pentane, 3-methyl-

penta3

745

C₄N₂

2-Butynedinitrile

c4n2

746

C₂H₂N₄

sym-tetrazine

ttz

747

C₃H₃N₃

1,3,5-Triazine

triazine135

748

CH₃N₅

5-Aminotetrazole

c4418615

749

C₄H₄N₂

1,3-Diazine

diazine13

750

C₄H₄N₂

Pyrazine

pyrazine

751

C₄H₄N₂

Pyridazine

pyridazine

752

C₄H₄N₂

Succinonitrile

c110612

753

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

754

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

755

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

756

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

757

C₅H₅N

E-2,4-pentadienenitrile

bdcn

758

C₅H₅N

Pyridine

pyridine

759

B₃N₃H₆

borazine

760

C₆H₆

Fulvene

fulvene

761

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

762

C₅H₇N

(E)-2-Pentenenitrile

c26294984

763

C₅H₇N

(E)-3-Pentenenitrile

c16529661

764

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

765

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

766

C₅H₇N

Cyclobutanecarbonitrile

c4426113

767

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

768

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

769

C₅H₉N

Pentanenitrile

c110598

770

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

771

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

772

C₅H₁₁N

Cyclopentanamine

cypentam

773

C₅H₁₁N

Piperidine

piper

774

C₄H₁₂N₂

1,2-Butanediamine

c4426486

775

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

776

Li₂CO₃

Lithium Carbonate

li2co3

777

C₂O₄^--

oxalate anion

c2o4

778

C₂H₂O₄

Oxalic Acid

oxalic

779

C₂H₃NO₃

Oxamic acid

oxamic

780

C₄H₄O₂

2(5H)-Furanone

furanone

781

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

782

C₂H₄N₂O₂

Oxalamide

oxalamide

783

C₂H₄N₂S₂

Ethanedithioamide

c79403

784

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

785

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

786

C₂H₄O₄

Formic acid dimer

fadimer

787

C₄H₅NO

3-Methylisoxazole

isox3m

788

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

789

C₄H₅NS

4-Methylthiazole

c693958

790

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

791

C₅H₆O

2-methylfuran

furan2m

792

C₅H₆O

3-Methylfuran

furan3m

793

C₅H₆S

Thiophene, 2-methyl-

c554143

794

C₅H₆S

Thiophene, 3-methyl-

c616444

795

C₄H₆O₂

2,3-Butanedione

c431038

796

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

797

C₄H₆O₂

Crotonic Acid

crot

798

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

799

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

800

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

801

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

802

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

803

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

804

C₄H₆OS

Vinyl sulfoxide

c1115157

805

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

806

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

807

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

808

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

809

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

810

C₄H₇NO

2-Pyrrolidinone

c616455

811

C₄H₇NO

Ethoxyacetonitrile

etoaccn

812

C₄H₇NO

Methacrylamide

c79390

813

C₄H₇NO

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

c1120645

814

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

815

C₃H₇ONO

Propyl nitrite

prono

816

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

817

CH₃CH(NH₂)COOH

Alanine

alanine

818

CH₃NHCH₂COOH

Sarcosine

sarcosine

819

NH₂CH₂CH₂COOH

β–alanine

betaalanine

820

NH₂COOC₂H₅

Urethane

urethane

821

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

822

C₅H₈O

Cyclopentanone

c120923

823

C₅H₈O

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

c1487156

824

C₅H₈O

Methyl cyclopropyl ketone

c765435

825

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

826

NH₂CONHC₂H₅

Urea, ethyl-

c625525

827

C₄H₈O₂

1,3-Dioxane

dioxan13

828

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

829

C₄H₈O₂

1,4-Dioxane

dioxan14

830

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

831

C₄H₈OS

s-Ethyl thioacetate

c625605

832

C₃H₈O₃

1,2,3-Propanetriol

glycerin

833

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

834

C₄H₉NO

Butanamide

c541355

835

C₄H₉NO

Propanamide, 2-methyl-

c563837

836

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

837

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

838

C₅H₁₀O

2-Pentanone

mpk

839

C₅H₁₀O

Cyclopentanol

c96413

840

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

841

C₅H₁₀O

Pentanal

pal

842

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

843

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

844

C₅H₁₀S

Cyclopentanethiol

c1679078

845

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

846

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

847

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

848

C₄H₁₀O₂

1,3-Butanediol

budiol13

849

C₄H₁₀O₂

1,4-Butanediol

budiol14

850

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

851

C₄H₁₀OS

Diethyl sulfoxide

c70291

852

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

853

C₄H₁₁NO

Diethylhydroxylamine

c3710847

854

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

855

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

856

C₅H₁₂O

1-Pentanol

pentanol1

857

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

858

C₅H₁₂O

2-Pentanol

peol2

859

C₅H₁₂O

3-Pentanol

pentan3ol

860

C₅H₁₂O

Butane, 1-methoxy-

meobu

861

C₅H₁₂O

Propane, 1-ethoxy-

proet

862

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

863

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

864

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

865

C₅H₁₂S

1-Pentanethiol

c110667

866

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

867

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

868

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

869

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

870

C₅H₁₂S

Ethyl propyl sulfide

c4110503

871

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

872

C₅H₁₂S

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

c6163640

873

ClCOClCO

Oxalyl chloride

oxcl

874

CF₃CN

Acetonitrile, trifluoro-

cf3cn

875

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

876

B₂F₄

Diboron tetrafluoride

b2f4

877

B₂Cl₄

Diboron tetrachloride

b2cl4

878

C₂F₄

Tetrafluoroethylene

c2f4

879

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

880

C₂FCl₃

fluorotrichloroethene

c2fcl3

881

C₂Cl₄

Tetrachloroethylene

c2cl4

882

CF₃OF

Trifluoromethylhypofluorite

cf3of

883

SOF₄

Sulfur tetrafluoride oxide

sof4

884

PF₅

Phosphorus pentafluoride

pf5

885

AsF₅

Arsenic pentafluoride

asf5

886

PCl₅

Phosphorus pentachloride

pcl5

887

SbCl₅

Antimony pentachloride

sbcl5

888

BrF₅

bromine pentafluoride

brf5

889

ClF₅

chlorinepentafluoride

clf5

890

IF₅

pentafluoroiodine

if5

891

CF₃CHO

trifluoroacetaldehyde

cf3cho

892

CCl₃CHO

trichloroacetaldehyde

ccl3cho

893

CHFClCHClF

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

chfclchclf

894

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

895

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

896

CHFClCHFCl

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

chfclchfcl

897

CF₃COOH

trifluoroacetic acid

cf3cooh

898

C₄H₃ClO

Furan, 2-chloro

fur2cl

899

C₄H₃ClO

Furan,3-chloro

fur3cl

900

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

901

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

902

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

903

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

904

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

905

C₄H₈Cl₂

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

c2211678

906

C₄H₈Cl₂

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

c4028562

907

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

908

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

909

C₆H₅CH₂

benzyl radical

benzyl

910

C₆H₅CH₃

toluene

911

C₇H₈

cycloheptatriene

cht

912

C₇H₈

Norbornadiene

norbor

913

C₇H₈

Quadricyclane

qucy

914

C₇H₁₆

2-methylhexane

2mhex

915

C₇H₁₆

3-methylhexane

hex3m

916

C₇H₁₆

heptane

917

C₆H₇N

2-Methylpyridine

918

C₆H₅NH₂

aniline

919

C₆H₁₃N

2-Methylpiperidine

pip2m

920

C₆H₁₃N

cyclohexanamine

cham

921

C₆H₁₅N

triethylamine

tea

922

N₂O₅

Dinitrogen pentoxide

n2o5

923

C₄H₂O₃

Maleic Anhydride

malan

924

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

925

C₅H₄O₂

furfural

926

C₆H₅O

phenoxy radical

phenoxy

927

C₅H₅NO

2(1H)-Pyridinone

c72762006

928

C₅H₅NO

2(3H)-Pyridinone

c9000048

929

C₅H₅NO

2(5H)-Pyridinone

c9000037

930

C₅H₅NO

2-Pyridinol

c109104

931

C₅H₅NO

3(2H)-Pyridinone

c9000004

932

C₅H₅NO

3(4H)-Pyridinone

c9000026

933

C₅H₅NO

3(6H)-Pyridinone

c9000015

934

C₅H₅NO

3-Pyridinol

c109002

935

C₅H₅NO

4(1H)-Pryidinone

c9000060

936

C₅H₅NO

4(3H)-Pryidinone

c9000059

937

C₅H₅NO

4-Pyridinol

c626642

938

C₆H₅OH

phenol

939

C₆H₆O

2,4-Cyclohexadienone

c24599573

940

C₆H₅SH

Benzenethiol

phsh

941

HO₂CCHNH₂CH₂OH

Serine

serine

942

C₅H₈O₂

Acetylacetone

acac

943

C₄H₈O₂S

Sulfolane

sulfolane

944

CH(C₂H₃)₃

trivinyl methane

tvm

945

C₆H₁₀O

cyclohexanone

chexo

946

C₆H₁₂O

hexanal

c6h12o

947

C₃H₇OC₃H₇

di-n-propyl ether

propr

948

CF₃COF

trifluoroacetyl fluoride

cf3cof

949

CF₃COCl

trifluoroacetyl chloride

cf3cocl

950

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

951

CF₃CHCl₂

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

cf3chcl2

952

CHCl₂CClF₂

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

chcl2cclf2

953

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

954

C₆H₅F

Fluorobenzene

bzf

955

C₆H₅Cl

chlorobenzene

bzcl

956

C₆H₅Br

bromobenzene

bzbr

957

C₈H₆

Calicene

calicene

958

C₆H₅CCH

phenylacetylene

phac

959

C₈H₆

benzocyclobutadiene

bcbd

960

C₈H₆

Pentalene

pentalene

961

C₆H₅CHCH₂

Styrene

styrene

962

C₈H₈

cubane

963

C₈H₈

cyclooctatetraene

cot

964

C₆H₅CH₂CH₃

Ethylbenzene

etbz

965

CH₃C₆H₄CH₃

meta-xylene

mxylene

966

CH₃C₆H₄CH₃

paraxylene

pxylene

967

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

968

C₈H₁₆

cyclooctane

cyclooct

969

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

970

C₈H₁₈

Octane

c8h18

971

C₆H₅CN

phenyl cyanide

phcn

972

C₆H₁₂N₂

Triethylenediamine

ted

973

C₄O₄^--

squarate dianion

c4o4--

974

S₈

Octasulfur

975

C₆H₄O₂

parabenzoquinone

pbq

976

C₄H₄N₂O₂

Uracil

uracil

977

C₆H₅OCH₃

Anisole

anisole

978

C₆H₁₂O₂

Methyl pivalate

c598981

979

C₆H₁₂O₂

Hexanoic acid

hexa

980

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

981

CF₂ClCF₂Cl

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

cf2clcf2cl

982

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

983

CF₂ClCFCl₂

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

cf2clcfcl2

984

CF₃CCl₃

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

cf3ccl3

985

C₂F₆

hexafluoroethane

c2f6

986

IF₇

Iodine heptafluoride

if7

987

C₆H₄F₂

metadifluorobenzene

mdfb

988

C₆H₄F₂

orthodifluorobenzene

odfb

989

C₆H₄F₂

1,4-difluorobenzene

pdfb

990

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

991

C₉H₈

Indene

indene

992

C₉H₈

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

snt

993

C₉H₁₂

n-propyl benzene

prbz

994

C₉H₂₀

Nonane

nonane

995

C₅H₄N₄

purine

996

C₈H₇N

Indole

indole

997

C₆H₅NO₂

Nitrobenzene

c6h5no2

998

C₆H₅COOH

benzoic acid

benzo

999

CH₃COC₆H₅

acetophenone

acph

1000

C₃Cl₃N₃

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

c3cl3n3

1001

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1002

C₈H₁₈O

1-Octanol

octanol

1003

C₁₀H₈

Azulene

azu

1004

C₁₀H₁₆

adamantane

1005

C₆N₄

Tetracyanoethylene

tcne

1006

C₆N₄^-

tetracyanoethylene anion

tcne-

1007

C₁₀H₂₂

Decane

decane

1008

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1009

C₃F₈

perfluoropropane

c3f8

1010

Fe(CO)₅

Iron pentacarbonyl

ipc

1011

Fe(C₅H₅)₂

ferrocene

fecp2

1012

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1013

C₁₂H₈

Acenaphthylene

acenaph

1014

C₁₂H₁₀

biphenyl

1015

C₁₂H₁₀

Heptalene

heptalene

1016

C₆H₁₂O₆

Inositol

inositol

1017

C₆F₆

hexafluorobenzene

c6f6

1018

S₂F₁₀

disulphur decafluoride

s2f10

1019

C₁₃H₁₀

Fluorene

fluorene

1020

C₁₄H₁₀

Anthracene

anth

1021

C₁₄H₁₀

Phenanthrene

phenanthrene

1022

C₁₂H₁₀N₂

azobenzene

1023

C₁₆H₁₀

Pyrene

pyrene

1024

C₁₈H₁₂

Tetracene

tetracene

1025

C₂₄H₁₂

Coronene

coronene

1026

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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