CCCBDB List of Species with completed calculations

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List of which calculations are completed at SVWN /6-311G*

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	CaH	Calcium monohydride	²Σ	C_∞v
30	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH⁺	Zinc, protonated
33	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
34	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
35	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	ScH₃	Scandium trihydride	¹A₁^'	D_3h
65	ScH₃	Scandium trihydride	¹A₁	C_3v
66	GaH₃	Gallium trihydride	¹A₁^'	D_3h
67	BH₄	borohydride	²B₂	C_2v
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	²D	K_h
72	C⁺	Carbon atom cation	²P	K_h
73	Si	Silicon atom	³P	K_h
74	Si	Silicon atom	¹S	K_h
75	Si^-	Silicon atom anion	⁴S	K_h
76	Si⁺	Silicon atom cation	²P	K_h
77	Ge	Germanium atom	³P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	CH	Methylidyne	²Π_1/2	C_∞v
81	SiH	Silylidyne	²Π	C_∞v
82	SiH^-	silicon monohydride anion	³Σ	C_∞v
83	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
84	GeH	germylidene	²Π	C_∞v
85	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
86	CH₂	Methylene	³B₁	C_2v
87	CH₂	Methylene	³Σ_G	D_∞h
88	CH₂	Methylene	¹A₁	C_2v
89	CH₂^-	methylene anion	²B₁	C_2v
90	CH₂⁺	methylene cation	²A₁	C_2v
91	CH₂⁺	methylene cation	²Π	D_∞h
92	SiH₂	silicon dihydride	¹A₁	C_2v
93	SiH₂	silicon dihydride	³B₁	C_2v
94	GeH₂	germylene	¹A₁	C_2v
95	GeH₂^-	germylene anion	²B₁	C_2v
96	CH₃	Methyl radical	²A₁	D_3h
97	CH₃^-	methyl anion	¹A₁	C_3v
98	CH₃⁺	methyl cation	¹A₁^'	D_3h
99	SiH₃	Silyl radical	²A₁	C_3v
100	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
101	GeH₃	Germyl radical	²A₁	C_3v
102	GeH₃⁺	germyl cation	¹A₁^'	D_3h
103	CD₄	methane-d4	¹A₁	T_d
104	CH₂D₂	methane-d2	¹A₁	C_2v
105	CH₃D	methane-d	¹A₁	C_3v
106	CH₄	Methane	¹A₁	T_d
107	CH₄^-	Methane anion	²A₁	T_d
108	CH₄^-	Methane anion	²A₁	C_3v
109	CH₄⁺	Methane cation	²B₁	C_2v
110	CH₄⁺	Methane cation	²T₂	T_d
111	CH₄⁺	Methane cation	²B₂	D_2d
112	CHD₃	methane-d3	¹A₁	C_3v
113	SiH₂D₂	silane-d2
114	SiH₄	Silane	¹A₁	T_d
115	GeH₄	Germane	¹A₁	T_d
116	SiH₅⁺	Silane, protonated
117	N	Nitrogen atom	⁴S	K_h
118	N	Nitrogen atom	²D	K_h
119	N⁺	Nitrogen atom cation	³P	K_h
120	P	Phosphorus atom	⁴S	K_h
121	V	Vanadium atom	⁴F	K_h
122	V⁺	Vanadium atom cation	⁵D	K_h
123	As	Arsenic atomic	⁴S	K_h
124	As^-	Arsenic anion	³P	K_h
125	As⁺	Arsenic cation	³P	K_h
126	PH	phosphorus monohydride	³Σ^-	C_∞v
127	AsH	Arsenic monohydride	³Σ	C_∞v
128	AsH	Arsenic monohydride	¹Σ	C_∞v
129	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
130	NH₂	Amino radical	²B₁	C_2v
131	NH₂⁺	Amino cation	³B₁	C_2v
132	NH₂⁺	Amino cation	¹A₁	C_2v
133	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
134	NH₃	Ammonia	¹A₁	C_3v
135	NH₃^-	Ammonia anion	²A₁	C_3v
136	NH₃⁺	ammonia cation	²A₂^"	D_3h
137	PH₃	Phosphine	¹A₁	C_3v
138	PH₃⁺	Phosphine cation	²A₁	C_3v
139	AsH₃	Arsine	¹A₁	C_3v
140	AsH₃⁺	Arsine cation	²A₁	C_3v
141	AsH₄⁺	Arsonium
142	NH₄	Ammonium radical
143	NH₄⁺	ammonium cation	¹A₁	T_d
144	PH₄	Phosphoranyl radical
145	PH₄⁺	phosphonium cation
146	O	Oxygen atom	³S	K_h
147	O⁺	Oxygen atom cation	⁴S	K_h
148	S	Sulfur atom	³P	K_h
149	S	Sulfur atom
150	S^-	Sulfur atom anion	²P	K_h
151	S⁺	Sulfur atom cation	⁴S	K_h
152	Se	Selenium atom	³P	K_h
153	Se^-	Selenium atom anion	²P	K_h
154	Se⁺	Selenium atom cation	⁴S	K_h
155	OH	Hydroxyl radical	²Π	C_∞v
156	OH^-	hydroxide anion	¹Σ	C_∞v
157	OH⁺	hydoxyl cation	³Σ	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	⁶Σ	C_∞v
162	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
163	HSe	Selenium monohydride	²Π	C_∞v
164	HSe^-	selenium monohydride anion	¹Σ	C_∞v
165	HSe⁺	selenium monohydride cation	³Σ	C_∞v
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	HF	Hydrogen fluoride	¹Σ	C_∞v
191	HF^-	hydrogen fluoride anion	²Σ	C_∞v
192	HF⁺	hydrogen fluoride cation	²Π	C_∞v
193	HCl	Hydrogen chloride	¹Σ	C_∞v
194	HCl^-	hydrogen chloride anion	²Σ	C_∞v
195	HCl⁺	hydrogen chloride cation	²Π	C_∞v
196	HBr	hydrogen bromide	¹Σ	C_∞v
197	HBr^-	hydrogen bromide anion	²Σ	C_∞v
198	HBr⁺	hydrogen bromide cation	²Π	C_∞v
199	HI⁺	Hydrogen iodide cation
200	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
201	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
202	H₂I⁺	Iodonium
203	Ne	Neon atom	¹S	K_h
204	Ne	Neon atom
205	Ne⁺	Neon atom cation	²P	K_h
206	Ar	Argon atom	¹S	K_h
207	Kr	Krypton atom	¹S	K_h
208	Kr⁺	Krypton cation	²P	K_h
209	HeLi⁺	Helium Lithium cation
210	NeH	neon hydrogen	²Σ	C_∞v
211	ArH⁺	Argon hydride cation	¹Σ	C_∞v
212	KrH⁺	Protonated Krypton	¹Σ	C_∞v
213	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
214	Li₂	Lithium diatomic	¹Σ_g	D_∞v
215	NaLi	lithium sodium	¹Σ	C_∞v
216	LiK	Lithium Potassium	¹Σ	C_∞v
217	Na₂	Sodium diatomic	¹Σ_g	D_∞h
218	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
219	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
220	NaK	Sodium Potassium	¹Σ	C_∞v
221	NaK⁺	Sodium Potassium diatomic cation		1
222	K₂	Potassium diatomic	¹Σ_g	D_∞h
223	LiBe	Lithium Beryllium	²Σ	C_∞v
224	LiMg	Lithium magnesium	²Σ	C_∞v
225	NaBe	Sodium Beryllium	²Σ	C_∞v
226	NaMg	Sodium Magnesium	²Σ	C_∞v
227	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
228	Be₂	Beryllium diatomic	³Π_g	D_∞h
229	BeMg	Beryllium Magnesium	¹Σ	C_∞v
230	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
231	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
232	LiB	Lithium boride	³Π	C_∞v
233	LiAl	Lithium Aluminum
234	NaAl	Sodium aluminum	¹Σ	C_∞v
235	BeB	Beryllium monoboride	²Π	C_∞v
236	B₂	Boron diatomic	³Σ_g	D_∞h
237	B₂	Boron diatomic	¹Σ_g	D_∞h
238	B₂	Boron diatomic	⁵Σ_u	D_∞h
239	B₂⁺	Boron diatomic cation	²Π	D_∞h
240	BAl	Boron Aluminum	³Σ	C_∞v
241	BGa	Boron Gallium	³Σ	C_∞v
242	AlGa	Aluminum Gallium	³Σ	C_∞v
243	AlGa	Aluminum Gallium	¹Σ	C_∞v
244	Ga₂	Gallium diatomic	³P_iu
245	HBBH	Diborane(2)	³Σ_G	D_∞h
246	LiBH₄	Lithium borohydride	¹A₁	C_3v
247	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
248	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
249	B₂H₆	Diborane	¹A_g	D_2h
250	B₂H₆⁺	Diborane cation
251	Al₂H₆	dialane	¹A_G	D_2h
252	Ga₂H₆	digallane	¹A_G	D_2h
253	LiC	Lithium Carbide	⁴Σ	C_∞v
254	BeC	Beryllium Carbide	³Σ^-	C_∞v
255	BeC	Beryllium Carbide
256	CaC	Calcium monocarbide
257	BC	boron monocarbide	⁴Σ^-	C_∞v
258	AlC	Aluminum carbide	⁴Σ	C_∞v
259	BSi	Boron silicide	⁴Σ	C_∞v
260	BSi	Boron silicide	²Σ	C_∞v
261	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
262	C₂	Carbon diatomic	³Σ_g^-
263	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
264	SiC	silicon monocarbide	³Σ	C_∞v
265	SiC	silicon monocarbide	¹Σ	C_∞v
266	GeC	Germanium monocarbide	¹Σ	C_∞v
267	GeC	Germanium monocarbide
268	SiGe	Silicon Germanium
269	Ge₂	Germanium diatomic	³Σ_g	D_∞h
270	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
271	C₂H	Ethynyl radical	²Σ	C_∞v
272	C₂H^-	Ethynyl anion	¹Σ	C_∞v
273	C₂H₂	Acetylene	¹Σ_g	D_∞h
274	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
275	C₂H₂⁺	acetylene cation
276	CCH₂	vinylidene	³B₂	C_2v
277	H₂CC^-	vinylidene anion
278	HCCH^-	acetylene anion
279	HCCH^-	acetylene anion
280	Si₂H₂	disilyne
281	Si₂H₂	disilyne
282	Si₂H₂	disilyne
283	Si₂H₂	disilyne
284	CH₃Li	methyl lithium	¹A₁	C_3v
285	CH₂BH	methyleneborane	¹A₁	C_2v
286	C₂H₃	vinyl	²A^'	C_s
287	C₂H₃^-	vinyl anion	¹A^'	C_s
288	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
289	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
290	C₂H₄	Ethylene	¹A_g	D_2h
291	C₂H₄^-	Ethylene anion	²B_2g	D_2h
292	C₂H₄^-	Ethylene anion	²A_g	C_2h
293	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
294	C₂H₄⁺	Ethylene cation	²B₃	D₂
295	Si₂H₄	Disilene
296	Si₂H₄	Disilene
297	Si₂H₄	Disilene
298	CH₃BH₂	methylborane	¹A^'	C_s
299	C₂H₅	Ethyl radical	²A^'	C_s
300	C₂H₅^-	Ethyl anion	¹A^'	C_s
301	C₂H₆	Ethane	¹A_1g	D_3d
302	C₂H₆	Ethane	¹A₁^'	D_3h
303	C₂H₆⁺	ethane cation	²B_g	C_2h
304	C₂H₆⁺	ethane cation	²A_g	C_i
305	Si₂H₆	disilane	¹E_u	D_3d
306	C₂H₇⁺	Ethane, protonated	¹A	C₂
307	LiN	Lithium Nitride	³Σ	C_∞v
308	LiP	Lithium monophosphide
309	LiP	Lithium monophosphide
310	BeN	Beryllium mononitride	⁴Σ	C_∞v
311	BeN	Beryllium mononitride	²Π	C_∞v
312	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
313	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
314	MgN	Magnesium Nitride
315	MgN	Magnesium Nitride
316	BP	Boron monophosphide	³Π	C_∞v
317	BP	Boron monophosphide	¹Σ	C_∞v
318	AlP	Aluminum monophosphide	³Σ	C_∞v
319	AlP	Aluminum monophosphide	³Π	C_∞v
320	AlP	Aluminum monophosphide	¹Σ	C_∞v
321	GaN	Gallium mononitride	³Π	C_∞v
322	GaN	Gallium mononitride	¹Σ	C_∞v
323	GaP	Gallium monophosphide	³Σ	C_∞v
324	GaP	Gallium monophosphide	¹Σ	C_∞v
325	GaAs	Gallium arsenide	³Π
326	GaAs	Gallium arsenide	¹Σ
327	BN	boron nitride	³Π	C_∞v
328	BN	boron nitride	¹Σ	C_∞v
329	CN	Cyano radical	²Σ	C_∞v
330	CN^-	cyanide anion	¹Σ	C_∞v
331	SiP	Silicon monophosphide	²Π	C_∞v
332	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
333	N₂	Nitrogen diatomic
334	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
335	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
336	PN	Phosphorus mononitride	¹Σ	C_∞v
337	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
338	AsN	Arsenic mononitride	¹Σ	C_∞v
339	AsP	Arsenic monophosphide	¹Σ	C_∞v
340	HCN	Hydrogen cyanide	¹Σ	C_∞v
341	HCN^-	Hydrogen cyanide anion	²A^'	C_s
342	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
343	HNC⁺	hydrogen isocyanide cation
344	HCP⁺	Phosphaethyne cation
345	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
346	LiNH₂	lithium amide
347	HBNH	Boranimine	¹Σ	C_∞v
348	CNH₂	Aminomethylidyne radical	²B₂	C_2v
349	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
350	HCNH	methyleneazane	²A^'	CS cis
351	HCNH	methyleneazane	²A^'	CS trans
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	SiH₃NH₂	Silane, amino
368	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
369	BH₃PH₃	borane phosphine
370	BH₃NH₃	borane ammonia	¹A₁	C_3v
371	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
372	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
373	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
374	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
375	N₂H₇⁺	ammonia ammonium dimer
376	LiO	lithium oxide	²Σ	C_∞v
377	LiS	Lithium monosulfide	²Π	C_∞v
378	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
379	NaO	sodium monoxide	²Σ	C_∞v
380	KO	Potassium monoxide	²Σ	C_∞v
381	KO⁺	Potassium monoxide cation	³Σ	C_∞v
382	NaS	Sodium sulfide	²Π	C_∞v
383	LiSe	Lithium monoselenide
384	BeO	beryllium oxide	¹Σ	C_∞v
385	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
386	CaO	Calcium monoxide	¹Σ	C_∞v
387	CaS	Calcium sulfide	¹Σ	C_∞v
388	BO	boron monoxide	²Σ	C_∞v
389	ScO	Scandium monoxide	²Σ	C_∞v
390	GaO	Gallium monoxide	²Σ	C_∞v
391	GaS	Gallium monosulfide
392	CO	Carbon monoxide	¹Σ	C_∞v
393	CO	Carbon monoxide	³Π	C_∞v
394	CO^-	carbon monoxide anion	²Π	C_∞v
395	CO⁺	carbon monoxide cation	²Σ	C_∞v
396	SiO	Silicon monoxide	¹Σ	C_∞v
397	SiS	silicon monosulfide	¹Σ	C_∞v
398	TiO	Titanium monoxide	³Δ	C_∞v
399	CSe	Carbon monoselenide	¹Σ	C_∞v
400	GeO	Germanium monoxide	¹Σ	C_∞v
401	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
402	GeS	Germanium monosulfide	¹Σ	C_∞v
403	SiSe	Silicon Monoselenide
404	SiSe⁺	Silicon Monoselenide cation
405	GeSe	Germanium monoselenide
406	NO	Nitric oxide	²Π	C_∞v
407	NO^-	nitric oxide anion	³Σ	C_∞v
408	NO⁺	nitric oxide cation	¹Σ	C_∞v
409	NS	Mononitrogen monosulfide	²Π	C_∞v
410	NS^-	nitrogen sulfide anion	³Σ	C_∞v
411	PO	Phosphorus monoxide	²Π	C_∞v
412	PS	phosphorus sulfide	²Σ	C_∞v
413	VO	Vanadium monoxide	⁴Σ^-
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	KOH	Potassium hydroxide	¹Σ	C_∞v
431	BeOH	beryllium monohydroxide	²A^'	C_s
432	BeOH	beryllium monohydroxide	²Σ	C_∞v
433	HBO	Boron hydride oxide	¹Σ	C_∞v
434	HBS	hydrogen boron sulfide	¹Σ	C_∞v
435	COH	Hydroxymethylidyne
436	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
437	HCO	Formyl radical	²A^'	C_s
438	HCO^-	formyl anion	¹A^'	C_s
439	HCO⁺	Formyl cation	¹Σ	C_∞v
440	HNO	Nitrosyl hydride	¹A^'	C_s
441	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
442	NOH	Hydroxyimidogen	³A^"	C_s
443	NOH⁺	O-protonated nitric oxide	²A^'	C_s
444	HO₂	Hydroperoxy radical	²A^"	C_s
445	HO₂⁺	Hydroperoxy cation	³A^"	C_s
446	HSO⁺	Sulfur Monoxide, S-protonated
447	SOH	Sulfur Hydroxide
448	SOH⁺	Sulfur Monoxide, protonated
449	HS₂	Thiosulfeno radical	²A^"	C_s
450	H₂CO	Formaldehyde	¹A₁	C_2v
451	H₂CO^-	formaldehyde anion	²A^'	C_s
452	H₂CO^-	formaldehyde anion
453	H₂CO⁺	formaldehyde cation	²B₂	C_2v
454	HOCH	hydroxycarbene	¹A^'	CS trans
455	HOCH	hydroxycarbene	¹A^'	CS cis
456	H₂CS	Thioformaldehyde	¹A₁	C_2v
457	H₂CS^-	thioformaldehyde anion
458	H₂CS^-	thioformaldehyde anion
459	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
460	H₂CSe	Selenoformaldehyde
461	H₂NO	nitroxide	²B₁	C_2v
462	H₂NO	nitroxide	²A^'	C_s
463	H₂O₂	Hydrogen peroxide	¹A	C₂
464	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
465	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
466	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
467	H₂OO	water oxide
468	HOSH	hydrogen thioperoxide
469	H₂S₂	Disulfane	¹A	C₂
470	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
471	H₂Se₂	hydrogen diselenide
472	CH₂OH	Hydroxymethyl radical	²A	C₁
473	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
474	CH₃O^-	methoxy anion	¹A₁	C_3v
475	CH₃O⁺	Methoxy cation	³A₁	C_3v
476	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
477	NH₂OH	hydroxylamine	¹A^'	C_s
478	NH₂OH⁺	Hydroxylamine cation
479	NH₃O	Ammonia Oxide	¹A₁	C_3v
480	H₂POH	Phosphinous acid	¹A₁^'	CS trans
481	H₂POH	Phosphinous acid	¹A₁^'	CS cis
482	H₃PO	Phosphine oxide	¹A₁	C_3v
483	NH₂SH	Thiohydroxylamine
484	NH₂SH	Thiohydroxylamine
485	NH₃S	sulfidoazane
486	CH₃OH	Methyl alcohol	¹A^'	C_s
487	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
488	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
489	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
490	CH₃OH⁺	Methyl alcohol cation	²A	C₁
491	CH₃SH	Methanethiol	¹A^'	C_s
492	CH₃SH⁺	Methanethiol cation	²A^"	C_s
493	SiH₃OH	silanol
494	CH₃SeH	Methane selenol	¹A^'	C_s
495	NH₂OH₂⁺	protonated hydroxylamine
496	NH₃OH⁺	N-protonated hydroxylamine
497	H₂OH₂O	water dimer	¹A^'	C_s
498	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
499	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
500	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

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

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

100

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

101

GeH₃

Germyl radical

²A₁

C_3v

102

GeH₃⁺

germyl cation

¹A₁^'

D_3h

103

CD₄

methane-d4

¹A₁

T_d

104

CH₂D₂

methane-d2

¹A₁

C_2v

105

CH₃D

methane-d

¹A₁

C_3v

106

CH₄

Methane

¹A₁

T_d

107

CH₄^-

Methane anion

²A₁

T_d

108

CH₄^-

Methane anion

²A₁

C_3v

109

CH₄⁺

Methane cation

²B₁

C_2v

110

CH₄⁺

Methane cation

²T₂

T_d

111

CH₄⁺

Methane cation

²B₂

D_2d

112

CHD₃

methane-d3

¹A₁

C_3v

113

SiH₂D₂

silane-d2

114

SiH₄

Silane

¹A₁

T_d

115

GeH₄

Germane

¹A₁

T_d

116

SiH₅⁺

Silane, protonated

117

Nitrogen atom

⁴S

K_h

118

Nitrogen atom

²D

K_h

119

N⁺

Nitrogen atom cation

³P

K_h

120

Phosphorus atom

⁴S

K_h

121

Vanadium atom

⁴F

K_h

122

V⁺

Vanadium atom cation

⁵D

K_h

123

Arsenic atomic

⁴S

K_h

124

As^-

Arsenic anion

³P

K_h

125

As⁺

Arsenic cation

³P

K_h

126

phosphorus monohydride

³Σ^-

C_∞v

127

AsH

Arsenic monohydride

³Σ

C_∞v

128

AsH

Arsenic monohydride

¹Σ

C_∞v

129

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

130

NH₂

Amino radical

²B₁

C_2v

131

NH₂⁺

Amino cation

³B₁

C_2v

132

NH₂⁺

Amino cation

¹A₁

C_2v

133

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

134

NH₃

Ammonia

¹A₁

C_3v

135

NH₃^-

Ammonia anion

²A₁

C_3v

136

NH₃⁺

ammonia cation

²A₂^"

D_3h

137

PH₃

Phosphine

¹A₁

C_3v

138

PH₃⁺

Phosphine cation

²A₁

C_3v

139

AsH₃

Arsine

¹A₁

C_3v

140

AsH₃⁺

Arsine cation

²A₁

C_3v

141

AsH₄⁺

Arsonium

142

NH₄

Ammonium radical

143

NH₄⁺

ammonium cation

¹A₁

T_d

144

PH₄

Phosphoranyl radical

145

PH₄⁺

phosphonium cation

146

Oxygen atom

³S

K_h

147

O⁺

Oxygen atom cation

⁴S

K_h

148

Sulfur atom

³P

K_h

149

Sulfur atom

150

S^-

Sulfur atom anion

²P

K_h

151

S⁺

Sulfur atom cation

⁴S

K_h

152

Selenium atom

³P

K_h

153

Se^-

Selenium atom anion

²P

K_h

154

Se⁺

Selenium atom cation

⁴S

K_h

155

Hydroxyl radical

²Π

C_∞v

156

OH^-

hydroxide anion

¹Σ

C_∞v

157

OH⁺

hydoxyl cation

³Σ

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

⁶Σ

C_∞v

162

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

163

HSe

Selenium monohydride

²Π

C_∞v

164

HSe^-

selenium monohydride anion

¹Σ

C_∞v

165

HSe⁺

selenium monohydride cation

³Σ

C_∞v

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

Hydrogen fluoride

¹Σ

C_∞v

191

HF^-

hydrogen fluoride anion

²Σ

C_∞v

192

HF⁺

hydrogen fluoride cation

²Π

C_∞v

193

HCl

Hydrogen chloride

¹Σ

C_∞v

194

HCl^-

hydrogen chloride anion

²Σ

C_∞v

195

HCl⁺

hydrogen chloride cation

²Π

C_∞v

196

HBr

hydrogen bromide

¹Σ

C_∞v

197

HBr^-

hydrogen bromide anion

²Σ

C_∞v

198

HBr⁺

hydrogen bromide cation

²Π

C_∞v

199

HI⁺

Hydrogen iodide cation

200

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

201

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

202

H₂I⁺

Iodonium

203

Neon atom

¹S

K_h

204

Neon atom

205

Ne⁺

Neon atom cation

²P

K_h

206

Argon atom

¹S

K_h

207

Krypton atom

¹S

K_h

208

Kr⁺

Krypton cation

²P

K_h

209

HeLi⁺

Helium Lithium cation

210

NeH

neon hydrogen

²Σ

C_∞v

211

ArH⁺

Argon hydride cation

¹Σ

C_∞v

212

KrH⁺

Protonated Krypton

¹Σ

C_∞v

213

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

214

Li₂

Lithium diatomic

¹Σ_g

D_∞v

215

NaLi

lithium sodium

¹Σ

C_∞v

216

LiK

Lithium Potassium

¹Σ

C_∞v

217

Na₂

Sodium diatomic

¹Σ_g

D_∞h

218

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

219

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

220

NaK

Sodium Potassium

¹Σ

C_∞v

221

NaK⁺

Sodium Potassium diatomic cation

222

K₂

Potassium diatomic

¹Σ_g

D_∞h

223

LiBe

Lithium Beryllium

²Σ

C_∞v

224

LiMg

Lithium magnesium

²Σ

C_∞v

225

NaBe

Sodium Beryllium

²Σ

C_∞v

226

NaMg

Sodium Magnesium

²Σ

C_∞v

227

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

228

Be₂

Beryllium diatomic

³Π_g

D_∞h

229

BeMg

Beryllium Magnesium

¹Σ

C_∞v

230

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

231

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

232

LiB

Lithium boride

³Π

C_∞v

233

LiAl

Lithium Aluminum

234

NaAl

Sodium aluminum

¹Σ

C_∞v

235

BeB

Beryllium monoboride

²Π

C_∞v

236

B₂

Boron diatomic

³Σ_g

D_∞h

237

B₂

Boron diatomic

¹Σ_g

D_∞h

238

B₂

Boron diatomic

⁵Σ_u

D_∞h

239

B₂⁺

Boron diatomic cation

²Π

D_∞h

240

BAl

Boron Aluminum

³Σ

C_∞v

241

BGa

Boron Gallium

³Σ

C_∞v

242

AlGa

Aluminum Gallium

³Σ

C_∞v

243

AlGa

Aluminum Gallium

¹Σ

C_∞v

244

Ga₂

Gallium diatomic

³P_iu

245

HBBH

Diborane(2)

³Σ_G

D_∞h

246

LiBH₄

Lithium borohydride

¹A₁

C_3v

247

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

248

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

249

B₂H₆

Diborane

¹A_g

D_2h

250

B₂H₆⁺

Diborane cation

251

Al₂H₆

dialane

¹A_G

D_2h

252

Ga₂H₆

digallane

¹A_G

D_2h

253

LiC

Lithium Carbide

⁴Σ

C_∞v

254

BeC

Beryllium Carbide

³Σ^-

C_∞v

255

BeC

Beryllium Carbide

256

CaC

Calcium monocarbide

257

boron monocarbide

⁴Σ^-

C_∞v

258

AlC

Aluminum carbide

⁴Σ

C_∞v

259

BSi

Boron silicide

⁴Σ

C_∞v

260

BSi

Boron silicide

²Σ

C_∞v

261

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

262

C₂

Carbon diatomic

³Σ_g^-

263

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

264

SiC

silicon monocarbide

³Σ

C_∞v

265

SiC

silicon monocarbide

¹Σ

C_∞v

266

GeC

Germanium monocarbide

¹Σ

C_∞v

267

GeC

Germanium monocarbide

268

SiGe

Silicon Germanium

269

Ge₂

Germanium diatomic

³Σ_g

D_∞h

270

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

271

C₂H

Ethynyl radical

²Σ

C_∞v

272

C₂H^-

Ethynyl anion

¹Σ

C_∞v

273

C₂H₂

Acetylene

¹Σ_g

D_∞h

274

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

275

C₂H₂⁺

acetylene cation

276

CCH₂

vinylidene

³B₂

C_2v

277

H₂CC^-

vinylidene anion

278

HCCH^-

acetylene anion

279

HCCH^-

acetylene anion

280

Si₂H₂

disilyne

281

Si₂H₂

disilyne

282

Si₂H₂

disilyne

283

Si₂H₂

disilyne

284

CH₃Li

methyl lithium

¹A₁

C_3v

285

CH₂BH

methyleneborane

¹A₁

C_2v

286

C₂H₃

vinyl

²A^'

C_s

287

C₂H₃^-

vinyl anion

¹A^'

C_s

288

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

289

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

290

C₂H₄

Ethylene

¹A_g

D_2h

291

C₂H₄^-

Ethylene anion

²B_2g

D_2h

292

C₂H₄^-

Ethylene anion

²A_g

C_2h

293

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

294

C₂H₄⁺

Ethylene cation

²B₃

D₂

295

Si₂H₄

Disilene

296

Si₂H₄

Disilene

297

Si₂H₄

Disilene

298

CH₃BH₂

methylborane

¹A^'

C_s

299

C₂H₅

Ethyl radical

²A^'

C_s

300

C₂H₅^-

Ethyl anion

¹A^'

C_s

301

C₂H₆

Ethane

¹A_1g

D_3d

302

C₂H₆

Ethane

¹A₁^'

D_3h

303

C₂H₆⁺

ethane cation

²B_g

C_2h

304

C₂H₆⁺

ethane cation

²A_g

C_i

305

Si₂H₆

disilane

¹E_u

D_3d

306

C₂H₇⁺

Ethane, protonated

¹A

C₂

307

LiN

Lithium Nitride

³Σ

C_∞v

308

LiP

Lithium monophosphide

309

LiP

Lithium monophosphide

310

BeN

Beryllium mononitride

⁴Σ

C_∞v

311

BeN

Beryllium mononitride

²Π

C_∞v

312

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

313

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

314

MgN

Magnesium Nitride

315

MgN

Magnesium Nitride

316

Boron monophosphide

³Π

C_∞v

317

Boron monophosphide

¹Σ

C_∞v

318

AlP

Aluminum monophosphide

³Σ

C_∞v

319

AlP

Aluminum monophosphide

³Π

C_∞v

320

AlP

Aluminum monophosphide

¹Σ

C_∞v

321

GaN

Gallium mononitride

³Π

C_∞v

322

GaN

Gallium mononitride

¹Σ

C_∞v

323

GaP

Gallium monophosphide

³Σ

C_∞v

324

GaP

Gallium monophosphide

¹Σ

C_∞v

325

GaAs

Gallium arsenide

³Π

326

GaAs

Gallium arsenide

¹Σ

327

boron nitride

³Π

C_∞v

328

boron nitride

¹Σ

C_∞v

329

Cyano radical

²Σ

C_∞v

330

CN^-

cyanide anion

¹Σ

C_∞v

331

SiP

Silicon monophosphide

²Π

C_∞v

332

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

333

N₂

Nitrogen diatomic

334

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

335

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

336

Phosphorus mononitride

¹Σ

C_∞v

337

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

338

AsN

Arsenic mononitride

¹Σ

C_∞v

339

AsP

Arsenic monophosphide

¹Σ

C_∞v

340

HCN

Hydrogen cyanide

¹Σ

C_∞v

341

HCN^-

Hydrogen cyanide anion

²A^'

C_s

342

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

343

HNC⁺

hydrogen isocyanide cation

344

HCP⁺

Phosphaethyne cation

345

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

346

LiNH₂

lithium amide

347

HBNH

Boranimine

¹Σ

C_∞v

348

CNH₂

Aminomethylidyne radical

²B₂

C_2v

349

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

350

HCNH

methyleneazane

²A^'

CS cis

351

HCNH

methyleneazane

²A^'

CS trans

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

SiH₃NH₂

Silane, amino

368

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

369

BH₃PH₃

borane phosphine

370

BH₃NH₃

borane ammonia

¹A₁

C_3v

371

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

372

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

373

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

374

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

375

N₂H₇⁺

ammonia ammonium dimer

376

LiO

lithium oxide

²Σ

C_∞v

377

LiS

Lithium monosulfide

²Π

C_∞v

378

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

379

NaO

sodium monoxide

²Σ

C_∞v

380

Potassium monoxide

²Σ

C_∞v

381

KO⁺

Potassium monoxide cation

³Σ

C_∞v

382

NaS

Sodium sulfide

²Π

C_∞v

383

LiSe

Lithium monoselenide

384

BeO

beryllium oxide

¹Σ

C_∞v

385

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

386

CaO

Calcium monoxide

¹Σ

C_∞v

387

CaS

Calcium sulfide

¹Σ

C_∞v

388

boron monoxide

²Σ

C_∞v

389

ScO

Scandium monoxide

²Σ

C_∞v

390

GaO

Gallium monoxide

²Σ

C_∞v

391

GaS

Gallium monosulfide

392

Carbon monoxide

¹Σ

C_∞v

393

Carbon monoxide

³Π

C_∞v

394

CO^-

carbon monoxide anion

²Π

C_∞v

395

CO⁺

carbon monoxide cation

²Σ

C_∞v

396

SiO

Silicon monoxide

¹Σ

C_∞v

397

SiS

silicon monosulfide

¹Σ

C_∞v

398

TiO

Titanium monoxide

³Δ

C_∞v

399

CSe

Carbon monoselenide

¹Σ

C_∞v

400

GeO

Germanium monoxide

¹Σ

C_∞v

401

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

402

GeS

Germanium monosulfide

¹Σ

C_∞v

403

SiSe

Silicon Monoselenide

404

SiSe⁺

Silicon Monoselenide cation

405

GeSe

Germanium monoselenide

406

Nitric oxide

²Π

C_∞v

407

NO^-

nitric oxide anion

³Σ

C_∞v

408

NO⁺

nitric oxide cation

¹Σ

C_∞v

409

Mononitrogen monosulfide

²Π

C_∞v

410

NS^-

nitrogen sulfide anion

³Σ

C_∞v

411

Phosphorus monoxide

²Π

C_∞v

412

phosphorus sulfide

²Σ

C_∞v

413

Vanadium monoxide

⁴Σ^-

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

KOH

Potassium hydroxide

¹Σ

C_∞v

431

BeOH

beryllium monohydroxide

²A^'

C_s

432

BeOH

beryllium monohydroxide

²Σ

C_∞v

433

HBO

Boron hydride oxide

¹Σ

C_∞v

434

HBS

hydrogen boron sulfide

¹Σ

C_∞v

435

COH

Hydroxymethylidyne

436

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

437

HCO

Formyl radical

²A^'

C_s

438

HCO^-

formyl anion

¹A^'

C_s

439

HCO⁺

Formyl cation

¹Σ

C_∞v

440

HNO

Nitrosyl hydride

¹A^'

C_s

441

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

442

NOH

Hydroxyimidogen

³A^"

C_s

443

NOH⁺

O-protonated nitric oxide

²A^'

C_s

444

HO₂

Hydroperoxy radical

²A^"

C_s

445

HO₂⁺

Hydroperoxy cation

³A^"

C_s

446

HSO⁺

Sulfur Monoxide, S-protonated

447

SOH

Sulfur Hydroxide

448

SOH⁺

Sulfur Monoxide, protonated

449

HS₂

Thiosulfeno radical

²A^"

C_s

450

H₂CO

Formaldehyde

¹A₁

C_2v

451

H₂CO^-

formaldehyde anion

²A^'

C_s

452

H₂CO^-

formaldehyde anion

453

H₂CO⁺

formaldehyde cation

²B₂

C_2v

454

HOCH

hydroxycarbene

¹A^'

CS trans

455

HOCH

hydroxycarbene

¹A^'

CS cis

456

H₂CS

Thioformaldehyde

¹A₁

C_2v

457

H₂CS^-

thioformaldehyde anion

458

H₂CS^-

thioformaldehyde anion

459

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

460

H₂CSe

Selenoformaldehyde

461

H₂NO

nitroxide

²B₁

C_2v

462

H₂NO

nitroxide

²A^'

C_s

463

H₂O₂

Hydrogen peroxide

¹A

C₂

464

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

465

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

466

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

467

H₂OO

water oxide

468

HOSH

hydrogen thioperoxide

469

H₂S₂

Disulfane

¹A

C₂

470

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

471

H₂Se₂

hydrogen diselenide

472

CH₂OH

Hydroxymethyl radical

²A

C₁

473

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

474

CH₃O^-

methoxy anion

¹A₁

C_3v

475

CH₃O⁺

Methoxy cation

³A₁

C_3v

476

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

477

NH₂OH

hydroxylamine

¹A^'

C_s

478

NH₂OH⁺

Hydroxylamine cation

479

NH₃O

Ammonia Oxide

¹A₁

C_3v

480

H₂POH

Phosphinous acid

¹A₁^'

CS trans

481

H₂POH

Phosphinous acid

¹A₁^'

CS cis

482

H₃PO

Phosphine oxide

¹A₁

C_3v

483

NH₂SH

Thiohydroxylamine

484

NH₂SH

Thiohydroxylamine

485

NH₃S

sulfidoazane

486

CH₃OH

Methyl alcohol

¹A^'

C_s

487

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

488

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

489

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

490

CH₃OH⁺

Methyl alcohol cation

²A

C₁

491

CH₃SH

Methanethiol

¹A^'

C_s

492

CH₃SH⁺

Methanethiol cation

²A^"

C_s

493

SiH₃OH

silanol

494

CH₃SeH

Methane selenol

¹A^'

C_s

495

NH₂OH₂⁺

protonated hydroxylamine

496

NH₃OH⁺

N-protonated hydroxylamine

497

H₂OH₂O

water dimer

¹A^'

C_s

498

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

499

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

500

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

501

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

502

LiF

lithium fluoride

¹Σ

C_∞v

503

LiCl

lithium chloride

¹Σ

C_∞v

504

NaF

sodium fluoride

¹Σ

C_∞v

505

NaF⁺

sodium fluoride cation

²Σ

C_∞v

506

NaCl

Sodium Chloride

¹Σ

C_∞v

507

LiBr

Lithium Bromide

¹Σ

C_∞v

508

LiI

Lithium Iodide

509

NaI

Sodium Iodide

510

LiF⁺

lithium fluoride cation

²Π

C_∞v

511

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

512

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

513

TiCl

Titanium Monochloride

⁴Σ

C_∞v

514

ZnF

Zinc monofluoride

²Σ

C_∞v

515

CaBr

Calcium monobromide

516

Boron monofluoride

¹Σ

C_∞v

517

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

518

AlCl

Aluminum monochloride

¹Σ

C_∞v

519

ScF

Scandium monofluoride

¹Σ

C_∞v

520

BBr

Boron monobromide

¹Σ

C_∞v

521

GaF

Gallium monofluoride

¹Σ

C_∞v

522

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

523

AlBr

Aluminum monobromide

524

GaCl

Gallium monochloride

¹Σ_G

C_∞v

525

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

526

GaBr

Gallium monobromide

527

Fluoromethylidyne

²Π

C_∞v

528

SiF

silicon monofluoride

²Π

C_∞v

529

SiF^-

silicon monofluoride anion

³Σ

C_∞v

530

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

531

SiCl

Clorosilylidyne

²Π

C_∞v

532

CBr

Carbon monobromide

²Π

C_∞v

533

GeF

Germanium monofluoride

²Π

C_∞v

534

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

535

GeCl

Germanium monochloride

²Π

C_∞v

536

GeCl⁺

Germanium monochloride cation

537

SiBr

Silicon monobromide

²Π

C_∞v

538

SiBr⁺

Silicon monobromide cation

539

NCl

nitrogen monochloride

³Σ

C_∞v

540

AsF

Arsenic monofluoride

³Σ

C_∞v

541

AsF

Arsenic monofluoride

¹Δ

C_∞v

542

NBr

nitrogen monobromide

³Σ^-

C_∞v

543

AsCl

Arsenic monochloride

³Σ

C_∞v

544

PBr

Phosphorus monobromide

545

Oxygen monofluoride

²Π

C_∞v

546

ClO

Monochlorine monoxide

²Π

C_∞v

547

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

548

Monosulfur monofluoride

²Π

C_∞v

549

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

550

SCl

sulfur monochloride

²Π

C_∞v

551

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

552

BrO

Bromine monoxide

²Π

C_∞v

553

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

554

BrO⁺

Bromine monoxide cation

555

SeF

Selenium monofluoride

²Π

C_∞v

556

SBr

Sulfur monobromide radical

557

SBr⁺

Sulfur monobromide cation

558

SeCl

Selenium monochloride

²Π

C_∞v

559

SeBr

Selenium monobromide

560

BrCl

Bromine monochloride

¹Σ

C_∞v

561

F₂

Fluorine diatomic

¹Σ_g

D_∞h

562

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

563

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

564

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

565

ClF⁺

clorine monofluoride cation

²Π

C_∞v

566

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

567

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

568

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

569

BrF

Bromine monofluoride

¹Σ

C_∞v

570

Br₂

Bromine diatomic

¹Σ_g

D_∞h

571

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

572

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

573

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

574

HCF

Fluoromethylene

¹A^'

C_s

575

HCF

Fluoromethylene

³A^"

C_s

576

HCCl

Chloromethylene

¹A^'

C_s

577

HCCl

Chloromethylene

³A^"

C_s

578

HSiF

fluorosilylene

579

HSiCl

Chlorosilylene

580

HSiBr

monobromosilylene

581

CHBr

bromomethylene

¹A^'

C_s

582

CHBr

bromomethylene

³A^"

C_s

583

HOF

Hypofluorous acid

¹A^'

C_s

584

HOCl

hypochlorous acid

¹A^'

C_s

585

HOCl⁺

hypochlorous acid cation

586

HOBr

Hypobromous acid

¹A^'

C_s

587

HOBr⁺

Hypobromous acid cation

²A^"

C_s

588

F₂H⁺

Fluorine, protonated

¹A^'

C_s

589

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

590

ClFH⁺

Chlorine fluoride, F-protonated

591

FClH⁺

Chlorine fluoride, Cl-protonated

592

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

593

CH₂Br

bromomethyl radical

²A^'

C_s

594

CH₂Br

bromomethyl radical

595

CH₂F

fluoromethyl radical

²A

C_s

596

CH₂F⁺

fluoromethyl cation

597

CH₂Cl⁺

chloromethyl cation

598

CH₂Cl

chloromethyl radical

²A^'

C_s

599

CH₂Cl

chloromethyl radical

²B₁

C_2v

600

NH₂Cl

chloramine

¹A^'

C_s

601

CH₃F⁺

methyl fluoride cation

602

CD₃F

methylfluoride-d3

¹A₁

C_3v

603

CH₃F

Methyl fluoride

¹A₁

C_3v

604

CD₃Cl

methyl chloride d3

¹A₁

C_3v

605

CH₃Cl

Methyl chloride

¹A₁

C_3v

606

CH₃Cl⁺

Methyl chloride cation

607

SiH₃F

monofluorosilane

¹A₁

C_3v

608

SiH₃Cl

chlorosilane

¹A₁

C₁

609

CH₃Br

methyl bromide

¹A₁

C_3v

610

GeH₃F

monofluorogermane

611

GeH₃Cl

monochlorogermane

612

SiH₃Br

bromosilane

¹A₁

C_3v

613

NH₃Cl⁺

protonated monochloroammonia

614

CH₃ClH⁺

methyl chloride, protonated

615

NH₄Cl

Ammonium chloride

616

LiNe⁺

Lithium Neon cation

617

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

618

Ar₂

Argon diatomic

¹S_g

D_∞h

619

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

620

Li₃

Lithium trimer

²B₂

C_2v

621

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

622

C₃

carbon trimer

¹Σ_g

D_∞h

623

C₃

carbon trimer

¹A₁

C_2v

624

SiC₂

Silicon dicarbide

625

C₃H₃

cyclopropenyl radical

²A^'

C_s

626

C₃H₄

cyclopropene

¹A₁

C_2v

627

CH₂CCH₂

allene

¹A₁

D_2d

628

CH₃CCH

propyne

¹A^'

C_3v

629

C₃H₅

Allyl radical

²A₂

C_2v

630

C₃H₅

Allyl radical

²A^"

C_s

631

C₃H₅⁺

Allyl cation

¹A₁

C_2v

632

CH₃CHCH

1-propenyl radical

²A^'

C_s

633

C₃H₆

Cyclopropane

¹A₁^'

D_3h

634

CH₂CHCH₃

Propene

¹A^'

C_s

635

C₃H₇

n-Propyl radical

²A^"

C₁

636

C₃H₇⁺

cyclopropane, protonated

637

CH₃CHCH₃

Isopropyl radical

²A

C₂

638

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

639

C₃H₈

Propane

¹A₁

C_2v

640

Si₃H₈

trisilane

641

LiCN

lithium cyanide

¹Σ

C*V LiCN

642

LiCN

lithium cyanide

¹A^'

C_s

643

LiCN

lithium cyanide

¹Σ

C*V LiNC

644

NaCN

Sodium Cyanide

¹Σ

C_∞v

645

NaCN

Sodium Cyanide

¹A

C_s

646

NaCN

Sodium Cyanide

¹Σ

C_∞v

647

KCN

Potassium cyanide

¹Σ

C_∞v

648

KCN

Potassium cyanide

¹Σ

C_∞v

649

KCN

Potassium cyanide

¹A^'

C_s

650

ZnCN

Zinc monocyanide

²Σ

C_∞v

651

ZnNC

Zinc isocyanide

²Σ

C_∞v

652

AlCN

Aluminum monocyanide

653

AlNC

Aluminum isocyanide

654

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

655

CNN

Diazocarbene

656

NCN

Cyanoimidogen

³Σ_g

D_∞h

657

NCN

Cyanoimidogen

¹Σ_g

D_∞h

658

N₃

azide radical

²Π_g

D_∞h

659

N₃⁺

azide cation

³Σ_g

D_∞h

660

N₃⁺

azide cation

³Σ

C_∞v

661

HCCN

cyanomethylene

³A^"

C_s

662

HCCN

cyanomethylene

³Σ

C_∞v

663

HCCN

cyanomethylene

664

HN₃

hydrogen azide

¹A^'

C_s

665

HN₃⁺

Hydrazoic acid cation

666

HNCNH

diiminomethane

¹A

C₂

667

CH₂N₂

diazirine

¹A₁

C_2v

668

CH₂NN

diazomethane

¹A₁

C_2v

669

NH₂CN

cyanamide

¹A₁

C_2v

670

HNNNH⁺

1,2-Triazadienium

671

NH₂NN⁺

hydrazoic acid, protonated

672

CH₃CN

Acetonitrile

¹A₁

C_3v

673

CH₃CN^-

acetonitrile anion

²E

C_3v

674

CH₃CN^-

acetonitrile anion

²A^'

C_s

675

CH₃CN⁺

Acetonitrile cation

²E

C_3v

676

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

677

CHNCH₂

2H-Azirine

678

CHNHCH

1H-Azirine

679

H₂CCNH

Ethenimine

680

H₂CNCH

methyleneaminomethylene

681

HCCNH₂

Ethynamine

682

HCNCH₂⁺

2H-Azirine cation

683

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

684

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

685

NH₂CNH⁺

cyanamide, cn protonated

686

NH₃CN⁺

cyanamide, amine protonated

687

CH₂CHNH

vinylazine

²A^"

CS cis

688

CH₂CHNH

vinylazine

²A^"

CS trans

689

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

690

NHCHNH₂

aminomethanimine

¹A

C₁

691

C₂H₅N

Aziridine

¹A^'

C₁

692

CH₃CHNH

ethanimine

¹A^'

CS NH down

693

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

694

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

695

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

696

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

697

CH₃CH₂NH₂

Ethylamine

698

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

699

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

700

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

701

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

702

Li₂O

dilithium oxide

¹Σ_g

D_∞h

703

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

704

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

705

Li₂S

dilithium sulfide

¹A₁

C_2v

706

Na₂O

disodium monoxide

¹Σ_g

Linear

707

Na₂O

disodium monoxide

¹A₁

C_2v

708

Na₂S

Sodium sulfide

709

Na₂S

Sodium sulfide

710

LiO₂

Lithium dioxide

711

NaO₂

Sodium superoxide

712

CCO

Dicarbon monoxide

³Σ

C_∞v

713

CCO

Dicarbon monoxide

¹Π

C_∞v

714

NCO

isocyanato radical

²Π

C_∞v

715

N₂O

Nitrous oxide

¹Σ

C_∞v

716

N₂O^-

Nitrous oxide anion

²A^'

C_s

717

NNS

Nitrogen sulfide

¹Σ

C_∞v

718

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

719

CO₂

Carbon dioxide

¹Σ_g

D_∞h

720

CO₂^-

Carbon dioxide anion

²A₁

C_2v

721

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

722

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

723

OCS

Carbonyl sulfide

¹Σ

C_∞v

724

CS₂

Carbon disulfide

¹Σ_g

D_∞h

725

CS₂^-

Carbon disulfide anion

²A₁

C_2v

726

TiO₂

Titanium dioxide

¹A₁

C_2v

727

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

728

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

729

OCSe

Carbonyl selenide

¹Σ

C_∞v

730

SCSe

Carbon sulfide selenide

731

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

732

CSe₂

Carbon diselenide

¹A₁

D_∞h

733

NO₂

Nitrogen dioxide

²A₁

C_2v

734

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

735

NSO

sulfinyl amidogen

736

SNO

Nitrogen oxide sulfide

737

AsO₂

Aresenic dioxide

²A₁

C_2v

738

O₃

Ozone

¹A₁

C_s

739

SO₂

Sulfur dioxide

¹A₁

C_2v

740

SSO

Disulfur monoxide

¹A^'

C_s

741

S₃

Sulfur trimer

¹A₁

C_2v

742

S₃

Sulfur trimer

743

S₃^-

Sulfur trimer anion

²B₁

C_2v

744

S₃⁺

Sulfur trimer cation

²B₂

C_2v

745

SeO₂

Selenium dioxide

¹A₁

C_2v

746

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

747

HCCO

ketenyl radical

²Π

C_∞v

748

HCCO

ketenyl radical

²A^"

C_s

749

HCNO

fulminic acid

¹Σ

C_∞v

750

HCNO

fulminic acid

¹A^'

C_s

751

HNCO

Isocyanic acid

¹A^'

C_s

752

HNCS

Isothiocyanic acid

753

HSCN

thiocyanic acid

¹A^'

C_s

754

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

755

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

756

HCOO

formate neutral radical

²A^'

C_s

757

HOCO

Hydrocarboxyl radical

¹A^'

cis

758

HOCO

Hydrocarboxyl radical

¹A^'

trans

759

O₃H⁺

protonated ozone

¹A^'

C_s

760

O₃H⁺

protonated ozone

761

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

762

C₂H₂O

Oxirene

¹A₁

C_2v

763

CH₂CO

Ketene

¹A₁

C_2v

764

CH₂CS

Thioketene

765

Be(OH)₂

Beryllium hydroxide

766

Be(OH)₂

Beryllium hydroxide

767

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

768

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

769

NH₂NO

Nitrosamide

¹A

C₁

770

CH₂O₂

Dioxirane

¹A₁

C_2v

771

H₂COO

Dioxymethyl radical

²A^'

C_s

772

H₂COO⁺

dioxymethyl cation

²A^'

C_s

773

HCOOH

Formic acid

¹A^'

C_s

774

HCOOH

Formic acid

775

H₂O₃

Hydrogen trioxide

¹A

C₂

776

HSSSH

trisulfane

¹A

C₂

777

HSSSH

trisulfane

¹A^'

C_s

778

NaOCH₃

Sodium methoxide

¹A₁

C_3v

779

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

780

BH₃CO

Borane carbonyl

¹A₁

C_3v

781

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

782

CH₂COH⁺

ketene, protonated

783

CH₂NOH

formaldoxime

¹A^'

C_s

784

CH₃NO

nitrosomethane

¹A^'

C_s

785

CHONH₂

formamide

¹A^'

Planar

786

CHONH₂

formamide

¹A

Non-Planar

787

CNOH₃

1,2-oxaziridine

¹A

C₁

788

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

789

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

790

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

791

CHSNH₂

thioformamide

792

NHCHSH

Methanimidothioic acid

793

C₂H₄O

Ethylene oxide

¹A₁

C_2v

794

C₂H₄O⁺

ethylene oxide cation

795

CH₃CHO

Acetaldehyde

¹A^'

C_s

796

CH₃CHO⁺

acetaldehyde cation

797

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

798

C₂H₄S

Thiirane

¹A₁

C_2v

799

CH₂CHSH

Ethenethiol

800

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

801

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

802

NH₂CHOH⁺

Formamide, O-protonated

803

CH₂(OH)₂

methanediol

¹A

C₂

804

CH₃SSH

Hydrogen methyl disulfide

805

HSCH₂SH

Methanedithiol

806

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

807

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

808

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

809

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

810

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

811

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

812

NH₂CH₂OH

aminomethanol

813

CH₃CH₂OH

Ethanol

¹A^'

C_s

814

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

815

CH₃CH₂SH

ethanethiol

¹A^'

C_s

816

CH₃CH₂SH

ethanethiol

¹A

C₁

817

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

818

CH₃SCH₃⁺

dimethyl sulfide cation

819

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

820

H₂OCH₃OH

water methanol dimer

¹A

C₁

821

CuF₂

Copper difluoride

²Π_g

D_∞h

822

CNF

iso cyanogen fluoride

¹Σ

C_∞v

823

BrCN

Cyanogen bromide

¹Σ

C_∞v

824

ICN

Cyanogen iodide

¹Σ

C_∞v

825

FBO

Boron monofluoride monoxide

826

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

827

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

828

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

829

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

830

BeBr₂

Beryllium bromide

831

CaBr₂

Calcium dibromide

832

FCO

Carbonyl fluoride

²A^'

C_s

833

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

834

ClCO

carbonyl monochloride

²A^'

C_s

835

BF₂

Boron difluoride radical

²A₁

C_2v

836

FNO

Nitrosyl fluoride

¹A^'

C_s

837

ClNO

Nitrosyl chloride

¹A^'

C_s

838

FNS

Thionitrosyl fluoride

¹A^'

C_s

839

FSN

Thiazyl fluoride

¹A^'

C_s

840

OPCl

Phosphorus oxychloride

841

CF₂

Difluoromethylene

¹A₁

D_∞h

842

CFCl

chlorofluoromethylene

¹A^'

C_s

843

SiF₂

Silicon difluoride

¹A₁

C_2v

844

SiF₂

Silicon difluoride

³B₁

C_2v

845

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

846

GeF₂

Germanium difluoride

¹A₁

C_2v

847

GeCl₂

Germanium dichloride

¹A₁

C_2v

848

CBr₂

dibromomethylene

¹A₁

C_2v

849

CBr₂

dibromomethylene

³B₁

C_2v

850

FOO⁺

Fluorine dioxide cation

851

OClO

Chlorine dioxide

²B₁

D_∞h

852

OClO^-

Chlorine dioxide anion

¹A^'

C_s

853

ClSO

Sulfur chloride oxide

²A^"

C_s

854

BrOO

Bromine dioxide

855

OBrO

Bromine dioxide radical

²B₁

C_2v

856

PF₂

Phosphorus difluoride

857

PF₂⁺

Phosphorus difluoride cation

858

FClO

chlorosyl fluoride

¹A^'

C_s

859

ClOF

Chlorine hypofluorite

¹A^'

C_s

860

SF₂

sulfur difluoride

¹A₁

C_2v

861

SF₂^-

sulfur difluoride anion

²A^'

C_s

862

SF₂^-

sulfur difluoride anion

²Π

D_∞h

863

SCl₂

Sulfur dichloride

¹A₁

C_2v

864

SeF₂

Selenium difluoride

865

SeCl₂

Selenium Dichloride

866

SBr₂

Sulfur dibromide

867

SeBr₂

Selenium dibromide

868

F₃^-

trifluoride anion

¹Σ_g

D_∞h

869

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

870

Br₃^-

tribromide anion

871

SFCl

Sulfur chloride fluoride

872

HCCF

Fluoroacetylene

¹Σ

C_∞v

873

HCCCl

Chloroacetylene

¹Σ

C_∞v

874

HCCBr

bromoacetylene

¹Σ

C_∞v

875

HFCO⁺

formyl fluoride cation

²A^'

C_s

876

CHCl₂

dichloromethyl radical

²B₁

C_2v

877

CHCl₂

dichloromethyl radical

²A^'

C_s

878

CHF₂

difluoromethyl radical

²A

C_s

879

CHF₂⁺

difluoromethyl cation

880

CHFCl

Chlorofluoromethyl radical

881

CHFCl⁺

Chlorofluoromethyl cation

882

CHCl₂⁺

dichloromethyl cation

883

CHBr₂

dibromomethyl radical

884

NHF₂

difluoramine

885

NHCl₂

dichloroamine

886

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

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

CH₂FI

fluoroiodomethane

892

CH₂Br₂

dibromomethane

¹A₁

C_2v

893

CH₂I₂

Diiodomethane

894

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

895

CH₃MgBr

Methyl Magnesium Bromide

896

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

897

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

898

CH₂FOH

fluoromethanol

899

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

900

CHClCH₃

1-chloroethyl radical

²A

C₁

901

C₂H₅F

fluoroethane

¹A^'

C_s

902

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

903

C₂H₅Br

Ethyl bromide

¹A^'

C_s

904

C₂H₅I

Ethyl iodide

905

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

906

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

907

C₄

Carbon tetramer

³Σ_g

D_∞h

908

C₄

Carbon tetramer

909

C₄H₂

Diacetylene

¹Σ_g

D_∞h

910

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

911

C₄H₄

cyclobutadiene

¹A_g

D_2h

912

C₄H₄

Tetrahedrane

913

C₄H₆

1-Methylcyclopropene

¹A

C₁

914

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

915

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

916

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

917

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

918

C₄H₈

methylcyclopropane

¹A^'

C_s

919

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

920

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

921

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

922

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

923

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

924

Li₃N

trilithium nitride

¹A^'

D_3h

925

Li₃N

trilithium nitride

¹A₁

C_3v

926

C₂N₂

Cyanogen

¹Σ_g

D_∞h

927

As₄

Arsenic tetramer

¹A₁

T_d

928

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

929

H₂CNCN

cyanamide, methylene

930

HNCCNH

Ethenediimine

931

C₃H₃N

acrylonitrile

¹A^'

C_s

932

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

933

CH₃N₃

methyl azide

¹A^'

C_s

934

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

935

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

936

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

937

C₂H₅CN

ethyl cyanide

¹A^'

C_s

938

CH₅N₃

Guanidine

¹A

C₁

939

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

940

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

941

H₂NCHCHNH₂

diaminoethylene

942

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

943

CH₆N₃⁺

guanidinium

¹A₁

D₃

944

CH₇N₃

triaminomethane

945

C₄H₈

cyclobutane

¹A₁

D_2d

946

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

947

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

948

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

949

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

950

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

951

N(SiH₃)₃

trisilylamine

952

(CH₃)₃NH⁺

protonated trimethyl amine

953

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

954

K₂O₂

dipotassium dioxide

955

C₃O

Tricarbon monoxide

¹Σ

C_∞v

956

ONNO

NO dimer

¹A_g

trans C2H

957

ONNO

NO dimer

¹A₁

cis C2V

958

S₂N₂

Disulfur dinitride

¹A_G

D_2h

959

CS₃^--

Carbonotrithioate

960

NO₃^-

nitrate anion

¹A₁^'

D_3h

961

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

962

SO₃

Sulfur trioxide

¹A₁^'

D_3h

963

SO₃^--

Sulfate dianion

964

SeO₃

selenium trioxide

¹A₁^'

D_3h

965

S₄

Sulfur tetramer

966

S₄

Sulfur tetramer

967

S₄

Sulfur tetramer

968

HCO₃^-

bicarbonate anion

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

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

975

H₂SO₃

Sulfurous acid

¹A^'

C_s

976

C₂H₃NO

Nitrosoethylene

977

CH₃NCO

methylisocyante

978

HOCH₂CN

cyanomethanol

979

CH₃COO^-

acetate anion

¹A^'

eclipsed

980

CH₃NO₂

Methane, nitro-

¹A^'

C_s

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

2-Propyn-1-ol

¹A^'

C_s

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

NH₂CSNH₂

Thiourea

¹A

C₂

992

CH₃COOH

Acetic acid

¹A^'

C_s

993

CH₃OCHO

methyl formate

¹A^'

C_s

994

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

995

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

996

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

997

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

998

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

999

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1000

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1001

CH₂C(OH)NH₂

1-amino vinyl alchohol

1002

CH₃C(OH)=NH

Ethaninidic acid

1003

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1004

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1005

CH₃CONH₂

Acetamide

¹A^'

C₁

1006

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1007

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1008

CH₃CSNH₂

Ethanethioamide

1009

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1010

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1011

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1012

C₃H₅OH

Cyclopropanol

¹A

C₁

1013

C₃H₆O

2-Propen-1-ol

¹A

C₁

1014

C₃H₆O

Acetone enol

¹A^'

C_s

1015

C₃H₆O

Oxetane

¹A₁

C_2v

1016

C₃H₆O

Oxetane

¹A^'

C_s

1017

C₃H₆O

Propylene oxide

¹A

C₁

1018

CH₃CH₂CHO

Propanal

¹A^'

C_s

1019

CH₃COCH₃

Acetone

¹A₁

C_2v

1020

CH₃COCH₃^-

acetone anion

²A^'

C_s

1021

C₃H₆S

Thietane

¹A^'

C_s

1022

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1023

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1024

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1025

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1026

C₃H₇OH

1-Propanol

¹A^'

C_s

1027

C₃H₇OH

1-Propanol

1028

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1029

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1030

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1031

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1032

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1033

Li₂F₂

Lithium fluoride dimer

1034

FNO₂

Nitryl fluoride

¹A₁

C_2v

1035

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1036

ClONO

chlorine nitrite

¹A^'

CS cis

1037

CF₂O

Carbonic difluoride

¹A₁

C_2v

1038

CF₂O⁺

Carbonic difluoride cation

1039

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1040

CCl₂O

Phosgene

¹A₁

C_2v

1041

Cl₂CS

Thiophosgene

¹A₁

C_2v

1042

BF₃

Borane, trifluoro-

¹A^'

D_3h

1043

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1044

BF₃⁺

boron trifluoride cation

1045

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1046

BClF₂

Chlorodifluoroborane

1047

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1048

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1049

BCl₃⁺

Boron Trichloride cation

1050

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1051

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1052

BBr₃

Boron tribromide

¹A₁^'

D_3h

1053

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1054

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1055

CF₂Cl

difluorochloromethyl radical

1056

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1057

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1058

CFCl₂

dichlorofluoromethyl radical

1059

CBr₃

tribromomethyl radical

1060

FOOF

Perfluoroperoxide

¹A

C₂

1061

ClO₂F

Chloryl fluoride

¹A^'

C_s

1062

F₂SO

Thionyl Fluoride

¹A^'

C_s

1063

ClOOCl

Dichlorine dioxide

¹A

C₂

1064

SSCl₂

Thiothionyl chloride

1065

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1066

NCl₃

nitrogen 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

NI₃

Nitrogen triiodide

1071

PI₃

Phosphorus triiodide

1072

SF₃

Sulfur trifluoride

²A^'

C_s

1073

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1074

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1075

HClO₃

Chloric Acid

¹A^'

C_s

1076

HClO₃

Chloric Acid

¹A

C₁

1077

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1078

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1079

SiHF₃

trifluorosilane

1080

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1081

CDCl₃

trichloromethane-d

¹A₁

C_3v

1082

CHCl₃

Chloroform

¹A₁

C_3v

1083

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1084

CHFClBr

fluorochlorobromomethane

¹A

C₁

1085

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1086

CHBr₂F

dibromofluoromethane

1087

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1088

CHBr₃

bromoform

¹A₁

C_3v

1089

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1090

AsF₃H⁺

Arsenic trifluoride, protonated

1091

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1092

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1093

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1094

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1095

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1096

CHClCHCl

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

¹A_g

C_2h

1097

CHClCHCl

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

¹A₁

C_2v

1098

CHBrCHBr

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

1099

CHBrCHBr

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

1100

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1101

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1102

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1103

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1104

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1105

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1106

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1107

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1108

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1109

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1110

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1111

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1112

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1113

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1114

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1115

CH₂CHCH₂F

Allyl Fluoride

1116

CH₂CHCH₂F

Allyl Fluoride

1117

CH₃CHCHF

trans-1-Fluoro-1-propene

1118

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1119

CH₂FCH₂OH

2-fluoroethanol

1120

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1121

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1122

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1123

CH₂FCH₂CH₃

1-Fluoropropane

1124

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1125

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1126

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1127

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1128

B₅H₉

pentaborane9

1129

C₅H₄

pentatetraene

1130

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1131

C₅H₆

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

¹A^'

C_s

1132

C₅H₆

Propellane

¹A₁

D_3h

1133

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1134

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1135

C₅H₈

1-pentyne

¹A^'

C_s

1136

C₅H₈

Bicyclo[1.1.1]pentane

1137

C₅H₈

Cyclopentene

¹A^'

C_s

1138

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1139

C₅H₁₀

Cyclopentane

¹A

C₁

1140

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1141

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1142

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1143

C₅H₁₂

Pentane

¹A₁

C_2v

1144

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1145

C₃H₂N₂

Malononitrile

¹A₁

C_s

1146

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1147

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1148

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1149

C₄H₄N

pyrrolide radical

²A₂

C_2v

1150

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1151

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1152

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1153

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1154

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1155

C₄H₅N

Pyrrole

¹A₁

C_2v

1156

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1157

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1158

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1159

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1160

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1161

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1162

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1163

C₅H₈

Spiropentane

¹A₁

D_2d

1164

C₄H₉N

Pyrrolidine

¹A^'

C_s

1165

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1166

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1167

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1168

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1169

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1170

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1171

B₂O₃

diboron trioxide

1172

B₂O₃

diboron trioxide

1173

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1174

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1175

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1176

HOONO₂

peroxy nitric acid

¹A

C₁

1177

HSO₄^-

bisulfate anion

¹A^'

C_s

1178

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1179

CHOCOOH

oxo acetic acid

¹A^'

C_s

1180

CHOOCHO

diformyl ether

1181

H₂SeO₄

Selenic acid

¹A

C₂

1182

C₃H₃NO

Isoxazole

¹A^'

C_s

1183

C₃H₃NO

Oxazole

¹A^'

C_s

1184

C₃H₃NS

Thiazole

1185

H₃PO₄

Phosphoric Acid

¹A

C₃

1186

C₄H₄O

Furan

¹A₁

C₂

1187

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1188

C₄H₄S

Thiophene

¹A₁

C_2v

1189

C₄H₄Se

selenophene

1190

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1191

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1192

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1193

HOCHCCHOH

allenediol

¹A

C₂

1194

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1195

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1196

CH₂CHCONH₂

Acrylamide

¹A

C_s

1197

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1198

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1199

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1200

H₂NCH₂COOH

Glycine

¹A^'

C_s

1201

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1202

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1203

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1204

CH₂CHSCHCH₂

Divinyl sulfide

1205

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1206

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1207

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1208

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1209

C₃H₇NO

dimethylformamide

¹A^'

C_s

1210

C₃H₇NO

Propanamide

¹A^'

C₁

1211

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1212

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1213

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1214

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1215

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1216

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1217

C₃H₈O₂

Propylene glycol

¹A

C₁

1218

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1219

C₄H₁₀O

1-Butanol

¹A^'

C_s

1220

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1221

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1222

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1223

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1224

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1225

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1226

C₄H₉SH

1-Butanethiol

1227

ClONO₂

Chlorine nitrate

¹A^'

C_s

1228

BrONO₂

Bromine nitrate

¹A^'

C_s

1229

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1230

CF₄

Carbon tetrafluoride

¹A₁

T_d

1231

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1232

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1233

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1234

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1235

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1236

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1237

CCl₄

Carbon tetrachloride

¹A₁

T_d

1238

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1239

CBrCl₂F

bromodichlorofluoromethane

1240

CF₃I

trifluoroiodomethane

¹A₁

C_3v

1241

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1242

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1243

CBr₂ClF

dibromochlorofluoromethane

1244

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1245

CCl₃I

trichloroiodomethane

1246

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1247

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1248

CBr₄

Carbon tetrabromide

¹A₁

T_d

1249

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1250

GeBr₄

Germanium tetrabromide

1251

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1252

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1253

SeF₄

Selenium tetrafluoride

1254

SCl₄

Sulfur tetrachloride

1255

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1256

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1257

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1258

HClO₄

perchloric acid

¹A

C_s

1259

CF₃OH

trifluoromethanol

¹A^'

C_s

1260

CH₂ClCCCl

1,3-dichloropropyne

1261

CHCl₂CCH

3,3-dichloropropyne

1262

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1263

CHCl₂CHO

dichloroacetaldehyde

1264

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1265

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1266

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1267

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1268

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1269

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1270

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1271

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1272

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1273

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1274

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1275

CH₂FCH₂CH₂F

1,3-difluoropropane

1276

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1277

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1278

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1279

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1280

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1281

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1282

C₂H₂N₂O

Furazan

1283

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1284

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1285

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1286

C₆H₅^-

phenyl anion

¹A₁

C_2v

1287

C₆H₆

Prismane

1288

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1289

C₆H₆

Benzene

¹A_1g

D_6h

1290

C₆H₆

Benzvalene

¹A₁

C_2v

1291

C₆H₆

Dewar Benzene

1292

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1293

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1294

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1295

C₆H₈

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

¹A^'

C_2h

1296

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1297

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1298

C₆H₁₀

cyclohexene

¹A

C₂

1299

C₆H₁₂

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

¹A^'

C_s

1300

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1301

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1302

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1303

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1304

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1305

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1306

C₆H₁₂

Cyclohexane

¹A

twist boat

1307

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1308

C₆H₁₂

hex-1-ene

¹A^'

C_s

1309

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1310

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1311

C₆H₁₄

Hexane

¹A_g

C_2h

1312

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1313

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1314

N₃P₃

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

1315

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1316

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1317

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1318

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1319

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1320

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1321

C₅H₅N

Pyridine

¹A₁

C_2v

1322

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1323

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1324

C₅H₉N

Pentanenitrile

¹A^'

C_s

1325

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1326

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1327

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1328

C₃H₂O₃

vinylene carbonate

1329

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1330

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1331

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1332

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1333

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1334

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1335

C₅H₆O

2H-Pyran

1336

C₅H₆O

2-methylfuran

¹A^'

C_s

1337

C₅H₆O

3-Methylfuran

¹A^'

C_s

1338

C₅H₆O

Pentadienal

1339

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1340

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1341

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1342

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1343

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1344

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1345

C₄H₇NO

Methacrylamide

¹A

C₁

1346

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1347

C₃H₇ONO

Propyl nitrite

¹A

C₁

1348

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1349

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1350

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1351

NH₂COOC₂H₅

Urethane

¹A

C₁

1352

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1353

C₅H₈O

Cyclopentanone

¹A

C₂

1354

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1355

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1356

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1357

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1358

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1359

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1360

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1361

C₅H₁₀O

2-Pentanone

¹A

C₁

1362

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1363

C₅H₁₀O

Cyclopentanol

¹A

C₁

1364

C₅H₁₀O

Pentanal

¹A^'

C₁

1365

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1366

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1367

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1368

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1369

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1370

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1371

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1372

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1373

C₄F₂

difluorobutadiyne

1374

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1375

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1376

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1377

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1378

C₂ClF₃

Ethene, chlorotrifluoro-

1379

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1380

CFClCClF

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

¹A_G

C_2h

1381

CFClCFCl

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

¹A₁

C_2v

1382

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1383

C₂Br₄

tetrabromoethene

1384

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1385

SiF₅^-

silicon pentafluoride anion

1386

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1387

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1388

SF₅

Sulfur pentafluoride

²A₁

C_4v

1389

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1390

IF₅

pentafluoroiodine

1391

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1392

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1393

CHFClCHClF

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

¹A_G

C_i

1394

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1395

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1396

CHFClCHFCl

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

¹A

C₂

1397

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1398

CHCl₂CHCl₂

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

1399

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1400

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1401

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1402

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1403

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1404

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1405

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1406

C₄H₈O₂

Butanoic acid

¹A

C₁

1407

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1408

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1409

C₆H₅CH₃

toluene

¹A^'

C_s

1410

C₇H₈

Norbornadiene

¹A₁

C_2v

1411

C₇H₁₂

Norbornane

¹A₁

C_2v

1412

C₇H₁₄

cycloheptane

¹A

C₂

1413

C₇H₁₆

heptane

¹A₁

C_2v

1414

CH(CN)₃

tricyanomethane

1415

HN=C=C(CN)₂

Dicyanoketenimine

1416

C₆H₅NH₂

aniline

¹A^'

C_s

1417

C₆H₁₃N

cyclohexanamine

¹A

C₁

1418

C₆H₁₅N

triethylamine

¹A

C₃

1419

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1420

C₅H₄O₂

furfural

¹A^'

OCCO cis

1421

C₅H₄O₂

furfural

¹A^'

OCCO trans

1422

C₅H₅NO

2-Pyridinol

¹A^'

C_s

1423

C₅H₅NO

3-Pyridinol

¹A^'

C_s

1424

C₆H₅OH

phenol

¹A^'

C_s

1425

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1426

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1427

C₅H₈O₂

Acetylacetone

¹A

C₂

1428

C₇H₁₀

Norbornene

1429

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1430

C₆H₁₂O

Oxepane

1431

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1432

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1433

F₂CCCF₂

tetrafluoroallene

1434

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1435

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1436

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1437

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1438

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1439

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1440

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1441

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1442

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1443

C₆H₅Br

bromobenzene

¹A₁

C_2v

1444

C₈H₆

Calicene

¹A₁

C_2v

1445

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1446

C₈H₆

Pentalene

¹A_g

C_2h

1447

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1448

C₈H₈

cubane

¹A_1G

O_h

1449

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1450

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1451

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1452

C₈H₁₆

cyclooctane

¹A₁

D_4d

1453

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1454

C₈H₁₈

Octane

¹A_G

C_2h

1455

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1456

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1457

S₄N₄

Tetrasulfur tetranitride

1458

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1459

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1460

C₆H₅OCH₃

Anisole

¹A^'

C_s

1461

C₅H₉NO₂

Proline

¹A

C₁

1462

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1463

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1464

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1465

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1466

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1467

CF₂ClCF₂Cl

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

¹A_g

C_2h

1468

CF₂ClCFCl₂

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

¹A

C₁

1469

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1470

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1471

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1472

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1473

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1474

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1475

C₆H₄Cl₂

1,4-dichlorobenzene

1476

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1477

C₉H₈

Indene

¹A^'

C_s

1478

C₉H₈

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

¹A₁

D_2d

1479

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1480

C₉H₂₀

Nonane

¹A₁

C_2v

1481

C(CN)₄

tetracyanomethane

¹A₁

T_d

1482

C₅H₄N₄

purine

¹A

C_s

1483

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1484

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1485

C₆H₅COOH

benzoic acid

¹A^'

C_s

1486

CH₃COC₆H₅

acetophenone

¹A

C₁

1487

C₃Cl₃N₃

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

¹A₁^'

D_3h

1488

C₃F₆

hexafluoropropene

1489

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1490

C₈H₁₈O

1-Octanol

1491

C₁₀H₈

Azulene

¹A₁

C_2v

1492

C₁₀H₈

naphthalene

¹A_g

D_2h

1493

C₁₀H₁₀

bullvalene

1494

C₁₀H₁₆

adamantane

¹A₁

T_d

1495

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1496

C₁₀H₂₂

Decane

¹A_G

C_2h

1497

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1498

C₄F₆

perfluorobutadiene

¹A

C₂

1499

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1500

C₃F₈

perfluoropropane

¹A₁

C_2v

1501

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1502

C₁₂H₈

biphenylene

¹A_g

D_2h

1503

C₁₂H₁₀

biphenyl

¹A

D₂

1504

C₁₂H₁₀

Heptalene

¹A

C₂

1505

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1506

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

1507

S₂F₁₀

disulphur decafluoride

1508

C₁₃H₁₀

Fluorene

1509

C₁₄H₁₀

Anthracene

¹A_g

D_2h

1510

C₁₄H₁₄

Bibenzyl

¹A

C₂

1511

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1512

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1513

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1514

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1515

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1516

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	CuH	Copper monohydride	cuh
19	Be^-	Beryllium atom anion	be-
20	Mg^-	Magnesium atom anion	mg-
21	Ca	Calcium atom	ca
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn	Zinc atom	zn
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	B^-	Boron atom anion	b-
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	C^-	Carbon atom anion	c-
48	Ti	Titanium atom	ti
49	Ti^-	Titanium atom anion	ti-
50	Ti⁺	Titanium atom cation	ti+
51	Sn	Tin atom	sn
52	Sn⁺	Tin cation	sn+
53	CH^-	methylidyne anion	ch-
54	CH⁺	Methylidyne cation	ch+
55	SiH₂^-	silicon dihydride anion	sih2-
56	SiH₂⁺	silicon dihydride cation	sih2+
57	SiH₃^-	Silyl anion	sih3-
58	SiH₄⁺	Silane cation	sih4+
59	SnH₄	Stannane	snh4
60	N^-	Nitrogen atom anion	n-
61	P^-	Phosphorus atom anion	p-
62	P⁺	Phosphorus atom cation	p+
63	Sb	Antimony atom	sb
64	NH	Imidogen	nh
65	NH^-	Imidogen anion	nh-
66	NH⁺	imidogen cation	nh+
67	PH^-	phosphorus monohydride anion	ph-
68	PH⁺	phosphorus monohydride cation	ph+
69	SbH	Antimony monohydride	sbh
70	ND₂	Amidogen-d2	nd2
71	NH₂^-	amino anion	nh2-
72	PH₂	Phosphino radical	ph2
73	PH₂^-	Phosphino anion	ph2-
74	PH₂⁺	Phosphino cation	ph2+
75	AsH₂	Arsenic dihydride	ash2
76	ND₃	Ammonia-d3	nd3
77	SbH₃	Stibine	sbh3
78	O^-	Oxygen atom anion	o-
79	Cr	Chromium atom	cr
80	Te	Tellurium atom	te
81	Te⁺	Tellurium atom cation	te+
82	DO	Hydroxyl-d	od
83	DS	Mercapto-d	ds
84	TeH	Telluryl radical	teh
85	D₂O	Deuterium oxide	d2o
86	D₂S	Hydrogen sulfide-d2	d2s
87	H₂Te	Hydrogen Telluride	h2te
88	Mn	Manganese atom	mn
89	I	Iodine atom	iodine
90	I^-	Iodine atom anion	iodine-
91	I⁺	Iodine atom cation	iodine+
92	DF	Hydrofluoric acid-d	df
93	DCl	Hydrochloric acid-d	dcl
94	HI	Hydrogen iodide	hi
95	H₂F⁺	dihydrogen fluoride cation	h2f+
96	Ne^-	Neon atom anion	ne-
97	Ar^-	Argon atom anion	ar-
98	Ar⁺	Argon atom cation	ar+
99	Fe	Iron atom	fe
100	Xe	Xenon atom	xe
101	NeH⁺	neon hydrogen cation	neh+
102	XeH⁺	Xenon, protonated	xeh+
103	Co	Cobalt atom	cobalt
104	Ni	Nickel atom	ni
105	Li₂^-	lithium diatomic anion	li2-
106	NaLi^-	lithium sodium anion	lina-
107	NaLi⁺	lithium sodium cation	lina+
108	Cu₂	Copper diatomic	cu2
109	Be₂^-	Beryllium diatomic anion	be2-
110	Be₂⁺	Beryllium diatomic cation	be2+
111	Mg₂^-	magnesium diatomic anion	mg2-
112	Mg₂⁺	magnesium diatomic cation	mg2+
113	B₂^-	Boron diatomic anion	b2-
114	Al₂	Aluminum diatomic	al2
115	Al₂^-	aluminum diatomic anion	al2-
116	Al₂⁺	aluminum diatomic cation	al2+
117	BC^-	boron monocarbide anion	bc-
118	BC⁺	boron monocarbide cation	bc+
119	C₂^-	carbon diatomic anion	c2-
120	SiC^-	silicon monocarbide anion	sic-
121	SiC⁺	silicon monocarbide cation	sic+
122	Si₂	Silicon diatomic	si2
123	Si₂^-	silcon diatomic anion	si2-
124	Si₂⁺	silcon diatomic cation	si2+
125	C₂H⁺	Ethynyl cation	c2h+
126	ZnCH₂	Zinc methylene	znch2
127	CCH₂	vinylidene	vinylidene
128	CuCH₃	monomethyl copper	cuch3
129	ZnCH₃	Zinc monomethyl	znch3
130	CH₃CH	methylmethylene	ch3ch
131	CH₂SiH₂	silaethylene	ch2sih2
132	C₂H₅⁺	Ethyl cation	c2h5+
133	CH₃SiH₃	methyl silane	ch3sih3
134	GeH₃CH₃	methyl germane	geh3ch3
135	LiN⁺	Lithium Nitride cation	lin+
136	BeN^-	Beryllium mononitride anion	ben-
137	BN^-	boron nitride anion	bn-
138	AlN^-	aluminum mononitride anion	aln-
139	AlN⁺	aluminum mononitride cation	aln+
140	BN⁺	boron nitride cation	bn+
141	AlN	Aluminum nitride	aln
142	CN⁺	Cyano cation	cn+
143	CP	Carbon monophosphide	cp
144	CP^-	carbon monophosphide anion	cp-
145	CP⁺	carbon monophosphide cation	cp+
146	SiN	Silicon nitride	sin
147	SiN^-	silicon mononitride anion	sin-
148	SiN⁺	silicon mononitride cation	sin+
149	SiP^-	Silicon monophosphide anion	sip-
150	SiP⁺	Silicon monophosphide cation	sip+
151	TiN	Titanium mononitride	tin
152	PN^-	phosphorus nitride anion	pn-
153	PN⁺	phosphorus nitride cation	pn+
154	P₂^-	phosphorus diatomic anion	p2-
155	P₂⁺	phosphorus diatomic cation	p2+
156	SbN	Antimony nitride	sbn
157	As₂	Arsenic diatomic	as2
158	HNB	hydrogen nitrogen boron	hnb
159	HNC	hydrogen isocyanide	hnc
160	HCP	Phosphaethyne	hcp
161	NNH	Dinitrogen monohydride	nnh
162	HPO	Hydrogen phosphorus oxide	hpo
163	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
164	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
165	H₂CN⁺	hydrocyanonium cation	h2cn+
166	HCNH⁺	N-protonated HCN	hcnh+
167	P₂H₄	Diphosphine	p2h4
168	CH₃PH₂	Methyl phosphine	ch3ph2
169	CH₃NH₃⁺	protonated methylamine	ch3nh3+
170	LiO^-	lithium oxide anion	lio-
171	LiO⁺	lithium oxide cation	lio+
172	NaO^-	sodium oxide anion	nao-
173	NaO⁺	sodium oxide cation	nao+
174	CuO	Copper Monoxide	cuo
175	BeO^-	Beryllium monoxide anion	beo-
176	BeS	beryllium sulfide	bes
177	MgO	magnesium oxide	mgo
178	MgO^-	magnesium oxide anion	mgo-
179	MgO⁺	magnesium oxide cation	mgo+
180	MgS	magnesium sulfide	mgs
181	MgS^-	magnesium sulfide anion	mgs-
182	MgS⁺	magnesium sulfide cation	mgs+
183	ZnO	zinc monoxide	zno
184	ZnS	Zinc sulfide	zns
185	BeS^-	Beryllium monosulfide anion	bes-
186	BeS⁺	Beryllium monosulfide cation	bes+
187	BO^-	boron monoxide anion	bo-
188	AlO	Aluminum monoxide	alo
189	AlO^-	Aluminum monoxide anion	alo-
190	AlO⁺	aluminum monoxide cation	alo+
191	BS	boron sulfide	bs
192	BS^-	boron monosulfide anion	bs-
193	BS⁺	boron monosulfide cation	bs+
194	AlS	Aluminum sulfide	als
195	AlS^-	aluminum monosulfide anion	als-
196	AlS⁺	aluminum monosulfide cation	als+
197	BO⁺	boron monoxide cation	bo+
198	CS	carbon monosulfide	cs
199	CS^-	carbon monosulfide anion	cs-
200	CS⁺	carbon monosulfide cation	cs+
201	SiO^-	silicon monoxide anion	sio-
202	SiO⁺	silicon monoxide cation	sio+
203	SiS^-	silicon monosulfide anion	sis-
204	SiS⁺	silicon monosulfide cation	sis+
205	CSe^-	Carbon monoselenide anion	cse-
206	CSe⁺	Carbon monoselenide cation	cse+
207	NS⁺	nitrogen sulfide cation	ns+
208	PO^-	phosphorus monoxide anion	po-
209	PO⁺	phosphorus monoxide cation	po+
210	PS^-	phosphorus monosulfide anion	ps-
211	PS⁺	phosphorus monosulfide cation	ps+
212	AsO	Arsenic monoxide	aso
213	SO^-	sulfur monoxide anion	so-
214	S₂^-	sulfur diatomic anion	s2-
215	S₂⁺	sulfur diatomic cation	s2+
216	SeO^-	selenium monoxide anion	seo-
217	SeO⁺	selenium monoxide cation	seo+
218	SeS	Selenium monosulfide	ses
219	SeS^-	selenium monosulfide anion	ses-
220	SeS⁺	selenium monosulfide cation	ses+
221	TeO	Tellurium monoxide	teo
222	Se₂^-	selenium diatomic anion	se2-
223	Se₂⁺	selenium diatomic cation	se2+
224	Te₂	Tellurium diatomic	te2
225	NaOH	sodium hydroxide	naoh
226	MgOH	magnesium hydroxide	mgoh
227	CaOH	Calcium monohydroxide	caoh
228	HCS	Thioformyl radical	hcs
229	HCS^-	Thioformyl anion	hcs-
230	HCS⁺	Thioformyl cation	hcs+
231	HNO^-	Nitrosyl hydride anion	hno-
232	HNS	Sulfur imide	hns
233	HNS^-	Sulfur imide anion	hns-
234	HO₂^-	Hydroperoxy anion	ho2-
235	CH₃O	Methoxy radical	ch3o
236	CH₃S	thiomethoxy	ch3s
237	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
238	LiCl^-	lithium chloride anion	licl-
239	LiCl⁺	lithium chloride cation	licl+
240	NaF^-	sodium fluoride anion	naf-
241	KF	Potassium Fluoride	kf
242	NaCl^-	sodium chloride anion	nacl-
243	NaCl⁺	sodium chloride cation	nacl+
244	KCl	Potassium Chloride	kcl
245	CuF	Copper monofluoride	cuf
246	LiBr^-	lithium bromide anion	libr-
247	LiBr⁺	lithium bromide cation	libr+
248	CuCl	Copper monochloride	cucl
249	NaBr	Sodium Bromide	nabr
250	NaBr^-	sodium bromide anion	nabr-
251	NaBr⁺	sodium bromide cation	nabr+
252	KBr	Potassium Bromide	kbr
253	KI	Potassium Iodide	ki
254	LiF^-	lithium fluoride anion	lif-
255	BeF	Beryllium monofluoride	bef
256	BeF⁺	Beryllium monofluoride cation	bef+
257	BeCl	beryllium monochloride	becl
258	MgF	Magnesium monofluoride	mgf
259	MgF^-	magnesium fluoride anion	mgf-
260	CaF	Calcium monofluoride	caf
261	MgCl	magnesium monochloride	mgcl
262	MgCl^-	magnesium monochloride anion	mgcl-
263	MgCl⁺	magnesium monochloride cation	mgcl+
264	CaCl	calcium monochloride	cacl
265	ZnF^-	Zinc monofluoride anion	znf-
266	ZnF⁺	Zinc monofluoride cation	znf+
267	ZnCl	Zinc monochloride	zncl
268	BeCl^-	beryllium monochloride anion	becl-
269	BeCl⁺	beryllium monochloride cation	becl+
270	BF^-	Boron monofluoride anion	bf-
271	BF⁺	Boron monofluoride cation	bf+
272	AlF^-	Aluminum monofluoride anion	alf-
273	AlF⁺	Aluminum monofluoride cation	alf+
274	BCl	boron monochloride	bcl
275	BCl^-	boron monochloride anion	bcl-
276	BCl⁺	boron monochloride cation	bcl+
277	AlCl^-	aluminum monochloride anion	alcl-
278	AlCl⁺	aluminum monochloride cation	alcl+
279	AlI	Aluminum monoiodide	ali
280	CF^-	carbon monofluoride anion	cf-
281	CF⁺	carbon monofluoride cation	cf+
282	CCl	carbon monochloride	ccl
283	CCl^-	carbon monochloride anion	ccl-
284	CCl⁺	carbon monochloride cation	ccl+
285	SiCl^-	silicon monochloride anion	sicl-
286	SiCl⁺	silicon monochloride cation	sicl+
287	NF	nitrogen fluoride	nf
288	NF^-	nitrogen monofluorine anion	nf-
289	NF⁺	nitrogen monofluoirde cation	nf+
290	NCl^-	nitrogen monochloride anion	ncl-
291	NCl⁺	nitrogen monochloride cation	ncl+
292	PF	phosphorus monofluoride	pf
293	PF^-	phosphorus monofluoride anion	pf-
294	PF⁺	phosphorus monofluoride cation	pf+
295	PCl	phosphorus chloride	pcl
296	PCl^-	phosphorus monochloride anion	pcl-
297	PCl⁺	phosphorus monochloride cation	pcl+
298	SbF	Antimony monofluoride	sbf
299	SbCl	Antimony monochloride	sbcl
300	FO^-	flourine oxide anion	fo-
301	FO⁺	fluorine monoxide cation	fo+
302	ClO^-	chlorine monoxide anion	clo-
303	SF^-	sulfur monofluoride anion	sf-
304	SCl^-	sulfur monochloride anion	scl-
305	IO	Iodine monoxide	io
306	ClF^-	clorine monofluoride anion	clf-
307	BrF^-	bromine fluoride anion	brf-
308	BrF⁺	bromine fluoride cation	brf+
309	BrCl^-	bromine chloride anion	brcl-
310	BrCl⁺	bromine chloride cation	brcl+
311	IF	Iodine monofluoride	if
312	ICl	Iodine monochloride	icl
313	IBr	Iodine monobromide	ibr
314	I₂	Iodine diatomic	i2
315	DOCl	Hypochlorous acid-d	docl
316	HOI	Hypoiodous acid	hoi
317	FHF	Hydrogen difluoride	fhf
318	NH₂F	monofluoroamine	nh2f
319	H₂F₂	Hydrogen fluoride dimer	h2f2
320	CH₃I	methyl iodide	ch3i
321	SiH₃I	Silyl Iodide	sih3i
322	Ne₂	Neon diatomic	ne2
323	C₃⁺	carbon trimer cation	c3+
324	C₃H₃	Propargyl radical	propargyl
325	C₃H₃^-	Propargyl anion	c3h3-
326	C₃H₃⁺	cyclopropenyl cation	cpr+
327	C₃H₃⁺	Propargyl cation	c3h3+
328	Zn(CH₃)₂	dimethyl zinc	dmz
329	SiH₂(CH₃)₂	dimethylsilane	dms
330	CuCN	Copper cyanide	cucn
331	N₃^-	azide anion	n3-
332	HCNN	diazomethyl radical	hcnn
333	CH₃NC	methyl isocyanide	ch3nc
334	CH₂CHNH₂	aminoethene	aminoethene
335	CH₂NCH₃	N-methylmethanimine	nmm
336	NH₂BHNH₂	diaminoborane	nh2bhnh2
337	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
338	CNO^-	fulminate	cno-
339	NCO^-	cyanate	nco-
340	SCN	thiocyanato radical	scn
341	SCN^-	thiocyanide anion	scn-
342	BO₂	Boron dioxide	bo2
343	BO₂^-	Boron dioxide anion	bo2-
344	BO₂⁺	Boron dioxide cation	bo2+
345	N₂O⁺	Nitrous oxide cation	n2o+
346	OCS⁺	Carbonyl sulfide cation	cos+
347	SiO₂	silicon dioxide	sio2
348	CS₂⁺	Carbon disulfide cation	cs2+
349	SCTe	Carbon sulfide Telluride	scte
350	NO₂^-	Nitrogen dioxide anion	no2-
351	PO₂	Phosphorus dioxide	po2
352	PO₂^-	Phosphorus dioxide anion	po2-
353	PO₂⁺	Phosphorus dioxide cation	po2+
354	O₃^-	Ozone anion	o3-
355	O₃⁺	Ozone cation	o3+
356	SO₂^-	Sulfur dioxide anion	so2-
357	SO₂⁺	Sulfur dioxide cation	so2+
358	TeO₂	Tellurium Dioxide	teo2
359	CS₂H⁺	Carbon disulfide, protonated	cs2h+
360	HOCN	cyanic acid	hocn
361	HCO₂^-	formate anion	hco2-
362	HNNO	nitrosoazane	hnno
363	HOCO⁺	Hydrocarboxyl cation	hoco+
364	HNO₂	Nitrous acid	hno2
365	HNO₂⁺	nitrous acid cation	hno2+
366	CH₂CO⁺	Ketene cation	ch2co+
367	HCCOH	ethynol	hccoh
368	CH₂CHO	Vinyloxy radical	ch2cho
369	CH₃CO	Acetyl radical	ch3co
370	CH₃CO^-	Acetyl anion	ch3co-
371	CH₃CO⁺	acetyl cation	ch3co+
372	CH₂OOH	CH2OOH radical	ch2ooh
373	CH₃OO	methylperoxy radical	ch3oo
374	CH₃OO^-	methylperoxy anion	ch3oo-
375	CH₃OO⁺	methylperoxy cation	ch3oo+
376	CH₂CHOH	ethenol	ch2choh
377	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
378	CH₃OOH	Methyl peroxide	ch3ooh
379	CH₃CH₂O	Ethoxy radical	ethoxy
380	CH₃OCH₂	methoxymethyl radical	ch3och2
381	CH₃OHH₂O	methanol water dimer	ch3ohh2o
382	ZnF₂	Zinc difluoride	znf2
383	FCN	Cyanogen fluoride	fcn
384	ClCN	chlorocyanogen	clcn
385	MgCl₂	Magnesium dichloride	mgcl2
386	ZnCl₂	Zinc dichloride	zncl2
387	CaF₂	Calcium difluoride	caf2
388	BrNO	Nitrosyl bromide	brno
389	INO	Nitrosyl iodide	ino
390	CF₂^-	Difluoromethylene anion	cf2-
391	CF₂⁺	Difluoromethylene cation	cf2+
392	CCl₂	dichloromethylene	ccl2
393	CCl₂^-	dichloromethylene anion	ccl2-
394	CCl₂⁺	dichloromethylene cation	ccl2+
395	SiCl₂	Dichlorosilylene	sicl2
396	FOO	Dioxygen monofluoride radical	foo
397	ClOO	chloroperoxy radical	cloo
398	ClOO⁺	chloroperoxy cation	cloo+
399	OClO⁺	Chlorine dioxide cation	oclo+
400	ClS₂	Sulfur chloride	cls2
401	NF₂	Difluoroamino radical	nf2
402	NF₂⁺	Difluoroamino cation	nf2+
403	F₂O	Difluorine monoxide	f2o
404	SF₂⁺	sulfur difluoride cation	sf2+
405	Cl₂O	Dichlorine monoxide	cl2o
406	BrOCl	Bromine hypochlorite	brocl
407	BrOBr	Bromine oxide	brobr
408	I₃^-	triiodide	i3-
409	HCCF⁺	fluoroacetylene cation	hccf+
410	HFCO	formyl fluoride	hfco
411	COHCl	Formyl chloride	cohcl
412	COHBr	Formyl bromide	cohbr
413	BHF₂	Difluoroborane	bhf2
414	BHCl₂	Borane, dichloro-	bhcl2
415	HOClO	Chlorous acid	hoclo
416	CH₂FCl	fluorochloromethane	ch2fcl
417	CH₂ClI	chloroiodomethane	ch2cli
418	CH₂BrI	bromoiodomethane	ch2bri
419	CH₂CHF⁺	fluoroethene cation	ch2chf+
420	C₂H₃Br	vinyl bromide	c2h3br
421	C₂H₃I	Vinyl iodide	c2h3i
422	CH₃OCl	methyl hypochlorite	ch3ocl
423	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
424	XeF₂	Xenon difluoride	xef2
425	C₄⁺	Carbon tetramer cation	c4+
426	C₂H₃CCH	1-Buten-3-yne	c2h3cch
427	H₂CCCCH₂	Butatriene	h2cccch2
428	C₄H₆	Cyclobutene	c822355
429	C₄H₆	Methylenecyclopropane	c6142730
430	CH₂CCHCH₃	1,2-Butadiene	butad12
431	CH₃CCCH₃	2-Butyne	c503173
432	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
433	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
434	B(CH₃)₃	trimethylborane	bme3
435	Al(CH₃)₃	trimethyl aluminum	tma
436	C(CH₃)₃	Tert-butyl radical	tbutyl
437	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
438	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
439	SiH(CH₃)₃	trimethylsilane	trimsi
440	C₂N₂⁺	Cyanogen cation	c2n2+
441	P₄	Phosphorus tetramer	p4
442	HCCCN	Cyanoacetylene	hcccn
443	C₃H₇N	Cyclopropylamine	cpram
444	C₃H₇N	Azetidine	azet
445	CH₃NHNHCH₃	dimethyl hydrazine	dmh
446	As(CH₃)₃	trimethyl arsine	tmas
447	Li₂O₂	dilithium dioxide	li2o2
448	B₂O₂	Diboron dioxide	b2o2
449	CO₃^--	carbonate	co3--
450	NO₃	Nitrogen trioxide	no3
451	SO₃^-	Sulfur trioxide anion	so3-
452	SO₃⁺	Sulfur trioxide cation	so3+
453	TeO₃	Tellurium trioxide	teo3
454	HSO₃	Hydroxysulfonyl radical	hso3
455	C₂H₂CO	cyclopropenone	c2h2co
456	HCCCHO	2-propynal	hcccho
457	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
458	H₂CO₃	Carbonic acid	h2co3
459	H₂CS₃	thiocarbonic acid	h2cs3
460	CH₃ONO	Methyl nitrite	ch3ono
461	H₃BO₃	Boric acid	h3bo3
462	C₃H₄O	allenol	c9000071
463	C₃H₄O	Cyclopropanone	cpone
464	C₃H₄O	Methylketene	c6004440
465	NH₂CONH₂⁺	Urea cation	urea+
466	C₂H₄O₂	1,3-dioxetane	c2h4o2
467	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
468	C₂H₅OO	ethylperoxy radical	c2h5oo
469	C₃H₆S	Thiirane, methyl-	methiirane
470	CH₃OOCH₃	dimethylperoxide	dmp
471	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
472	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
473	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
474	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
475	Na₂F₂	Sodium Fluoride Dimer	na2f2
476	Na₂Cl₂	Disodium dichloride	na2cl2
477	C₂F₂	difluoroacetylene	c2f2
478	C₂Cl₂	dichloroacetylene	c2cl2
479	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
480	ClNO₂	Nitryl chloride	clno2
481	BrONO	Bromine nitrite	brono
482	N₂F₂	(Z)-Difluorodiazene	n2f2_z
483	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
484	COBr₂	Carbonic dibromide	cobr2
485	BF₃^-	Borane, trifluoro- anion	bf3-
486	AlF₂Cl	Aluminum chloride difluoride	alclf2
487	AlFCl₂	Aluminum dichloride fluoride	alcl2f
488	AlCl₃	Aluminum trichloride	alcl3
489	AlBr₃	Aluminum Bromide	albr3
490	ClO₃	Chlorine trioxide	clo3
491	ClO₃^-	chlorate anion	clo3-
492	BrO₃^-	Bromate anion	bro3-
493	CF₃	Trifluoromethyl radical	cf3
494	CCl₃	Trichloromethyl radical	ccl3
495	CCl₃^-	Trichloromethyl anion	ccl3-
496	CCl₃⁺	Trichloromethyl cation	ccl3+
497	SiCl₃	trichlorosilyl radical	sicl3
498	SiCl₃⁺	trichlorosilyl cation	sicl3+
499	FSSF	Difluorodisulfane	fssf
500	S₂F₂	Thio-thionyl fluoride	s2f2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

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-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

H₂F⁺

dihydrogen fluoride cation

h2f+

Ne^-

Neon atom anion

ne-

Ar^-

Argon atom anion

ar-

Ar⁺

Argon atom cation

ar+

Iron atom

100

Xenon atom

101

NeH⁺

neon hydrogen cation

neh+

102

XeH⁺

Xenon, protonated

xeh+

103

Cobalt atom

cobalt

104

Nickel atom

105

Li₂^-

lithium diatomic anion

li2-

106

NaLi^-

lithium sodium anion

lina-

107

NaLi⁺

lithium sodium cation

lina+

108

Cu₂

Copper diatomic

cu2

109

Be₂^-

Beryllium diatomic anion

be2-

110

Be₂⁺

Beryllium diatomic cation

be2+

111

Mg₂^-

magnesium diatomic anion

mg2-

112

Mg₂⁺

magnesium diatomic cation

mg2+

113

B₂^-

Boron diatomic anion

b2-

114

Al₂

Aluminum diatomic

al2

115

Al₂^-

aluminum diatomic anion

al2-

116

Al₂⁺

aluminum diatomic cation

al2+

117

BC^-

boron monocarbide anion

bc-

118

BC⁺

boron monocarbide cation

bc+

119

C₂^-

carbon diatomic anion

c2-

120

SiC^-

silicon monocarbide anion

sic-

121

SiC⁺

silicon monocarbide cation

sic+

122

Si₂

Silicon diatomic

si2

123

Si₂^-

silcon diatomic anion

si2-

124

Si₂⁺

silcon diatomic cation

si2+

125

C₂H⁺

Ethynyl cation

c2h+

126

ZnCH₂

Zinc methylene

znch2

127

CCH₂

vinylidene

128

CuCH₃

monomethyl copper

cuch3

129

ZnCH₃

Zinc monomethyl

znch3

130

CH₃CH

methylmethylene

ch3ch

131

CH₂SiH₂

silaethylene

ch2sih2

132

C₂H₅⁺

Ethyl cation

c2h5+

133

CH₃SiH₃

methyl silane

ch3sih3

134

GeH₃CH₃

methyl germane

geh3ch3

135

LiN⁺

Lithium Nitride cation

lin+

136

BeN^-

Beryllium mononitride anion

ben-

137

BN^-

boron nitride anion

bn-

138

AlN^-

aluminum mononitride anion

aln-

139

AlN⁺

aluminum mononitride cation

aln+

140

BN⁺

boron nitride cation

bn+

141

AlN

Aluminum nitride

aln

142

CN⁺

Cyano cation

cn+

143

Carbon monophosphide

144

CP^-

carbon monophosphide anion

cp-

145

CP⁺

carbon monophosphide cation

cp+

146

SiN

Silicon nitride

sin

147

SiN^-

silicon mononitride anion

sin-

148

SiN⁺

silicon mononitride cation

sin+

149

SiP^-

Silicon monophosphide anion

sip-

150

SiP⁺

Silicon monophosphide cation

sip+

151

TiN

Titanium mononitride

tin

152

PN^-

phosphorus nitride anion

pn-

153

PN⁺

phosphorus nitride cation

pn+

154

P₂^-

phosphorus diatomic anion

p2-

155

P₂⁺

phosphorus diatomic cation

p2+

156

SbN

Antimony nitride

sbn

157

As₂

Arsenic diatomic

as2

158

HNB

hydrogen nitrogen boron

hnb

159

HNC

hydrogen isocyanide

hnc

160

HCP

Phosphaethyne

hcp

161

NNH

Dinitrogen monohydride

nnh

162

HPO

Hydrogen phosphorus oxide

hpo

163

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

164

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

165

H₂CN⁺

hydrocyanonium cation

h2cn+

166

HCNH⁺

N-protonated HCN

hcnh+

167

P₂H₄

Diphosphine

p2h4

168

CH₃PH₂

Methyl phosphine

ch3ph2

169

CH₃NH₃⁺

protonated methylamine

ch3nh3+

170

LiO^-

lithium oxide anion

lio-

171

LiO⁺

lithium oxide cation

lio+

172

NaO^-

sodium oxide anion

nao-

173

NaO⁺

sodium oxide cation

nao+

174

CuO

Copper Monoxide

cuo

175

BeO^-

Beryllium monoxide anion

beo-

176

BeS

beryllium sulfide

bes

177

MgO

magnesium oxide

mgo

178

MgO^-

magnesium oxide anion

mgo-

179

MgO⁺

magnesium oxide cation

mgo+

180

MgS

magnesium sulfide

mgs

181

MgS^-

magnesium sulfide anion

mgs-

182

MgS⁺

magnesium sulfide cation

mgs+

183

ZnO

zinc monoxide

zno

184

ZnS

Zinc sulfide

zns

185

BeS^-

Beryllium monosulfide anion

bes-

186

BeS⁺

Beryllium monosulfide cation

bes+

187

BO^-

boron monoxide anion

bo-

188

AlO

Aluminum monoxide

alo

189

AlO^-

Aluminum monoxide anion

alo-

190

AlO⁺

aluminum monoxide cation

alo+

191

boron sulfide

192

BS^-

boron monosulfide anion

bs-

193

BS⁺

boron monosulfide cation

bs+

194

AlS

Aluminum sulfide

als

195

AlS^-

aluminum monosulfide anion

als-

196

AlS⁺

aluminum monosulfide cation

als+

197

BO⁺

boron monoxide cation

bo+

198

carbon monosulfide

199

CS^-

carbon monosulfide anion

cs-

200

CS⁺

carbon monosulfide cation

cs+

201

SiO^-

silicon monoxide anion

sio-

202

SiO⁺

silicon monoxide cation

sio+

203

SiS^-

silicon monosulfide anion

sis-

204

SiS⁺

silicon monosulfide cation

sis+

205

CSe^-

Carbon monoselenide anion

cse-

206

CSe⁺

Carbon monoselenide cation

cse+

207

NS⁺

nitrogen sulfide cation

ns+

208

PO^-

phosphorus monoxide anion

po-

209

PO⁺

phosphorus monoxide cation

po+

210

PS^-

phosphorus monosulfide anion

ps-

211

PS⁺

phosphorus monosulfide cation

ps+

212

AsO

Arsenic monoxide

aso

213

SO^-

sulfur monoxide anion

so-

214

S₂^-

sulfur diatomic anion

s2-

215

S₂⁺

sulfur diatomic cation

s2+

216

SeO^-

selenium monoxide anion

seo-

217

SeO⁺

selenium monoxide cation

seo+

218

SeS

Selenium monosulfide

ses

219

SeS^-

selenium monosulfide anion

ses-

220

SeS⁺

selenium monosulfide cation

ses+

221

TeO

Tellurium monoxide

teo

222

Se₂^-

selenium diatomic anion

se2-

223

Se₂⁺

selenium diatomic cation

se2+

224

Te₂

Tellurium diatomic

te2

225

NaOH

sodium hydroxide

naoh

226

MgOH

magnesium hydroxide

mgoh

227

CaOH

Calcium monohydroxide

caoh

228

HCS

Thioformyl radical

hcs

229

HCS^-

Thioformyl anion

hcs-

230

HCS⁺

Thioformyl cation

hcs+

231

HNO^-

Nitrosyl hydride anion

hno-

232

HNS

Sulfur imide

hns

233

HNS^-

Sulfur imide anion

hns-

234

HO₂^-

Hydroperoxy anion

ho2-

235

CH₃O

Methoxy radical

ch3o

236

CH₃S

thiomethoxy

ch3s

237

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

238

LiCl^-

lithium chloride anion

licl-

239

LiCl⁺

lithium chloride cation

licl+

240

NaF^-

sodium fluoride anion

naf-

241

Potassium Fluoride

242

NaCl^-

sodium chloride anion

nacl-

243

NaCl⁺

sodium chloride cation

nacl+

244

KCl

Potassium Chloride

kcl

245

CuF

Copper monofluoride

cuf

246

LiBr^-

lithium bromide anion

libr-

247

LiBr⁺

lithium bromide cation

libr+

248

CuCl

Copper monochloride

cucl

249

NaBr

Sodium Bromide

nabr

250

NaBr^-

sodium bromide anion

nabr-

251

NaBr⁺

sodium bromide cation

nabr+

252

KBr

Potassium Bromide

kbr

253

Potassium Iodide

254

LiF^-

lithium fluoride anion

lif-

255

BeF

Beryllium monofluoride

bef

256

BeF⁺

Beryllium monofluoride cation

bef+

257

BeCl

beryllium monochloride

becl

258

MgF

Magnesium monofluoride

mgf

259

MgF^-

magnesium fluoride anion

mgf-

260

CaF

Calcium monofluoride

caf

261

MgCl

magnesium monochloride

mgcl

262

MgCl^-

magnesium monochloride anion

mgcl-

263

MgCl⁺

magnesium monochloride cation

mgcl+

264

CaCl

calcium monochloride

cacl

265

ZnF^-

Zinc monofluoride anion

znf-

266

ZnF⁺

Zinc monofluoride cation

znf+

267

ZnCl

Zinc monochloride

zncl

268

BeCl^-

beryllium monochloride anion

becl-

269

BeCl⁺

beryllium monochloride cation

becl+

270

BF^-

Boron monofluoride anion

bf-

271

BF⁺

Boron monofluoride cation

bf+

272

AlF^-

Aluminum monofluoride anion

alf-

273

AlF⁺

Aluminum monofluoride cation

alf+

274

BCl

boron monochloride

bcl

275

BCl^-

boron monochloride anion

bcl-

276

BCl⁺

boron monochloride cation

bcl+

277

AlCl^-

aluminum monochloride anion

alcl-

278

AlCl⁺

aluminum monochloride cation

alcl+

279

AlI

Aluminum monoiodide

ali

280

CF^-

carbon monofluoride anion

cf-

281

CF⁺

carbon monofluoride cation

cf+

282

CCl

carbon monochloride

ccl

283

CCl^-

carbon monochloride anion

ccl-

284

CCl⁺

carbon monochloride cation

ccl+

285

SiCl^-

silicon monochloride anion

sicl-

286

SiCl⁺

silicon monochloride cation

sicl+

287

nitrogen fluoride

288

NF^-

nitrogen monofluorine anion

nf-

289

NF⁺

nitrogen monofluoirde cation

nf+

290

NCl^-

nitrogen monochloride anion

ncl-

291

NCl⁺

nitrogen monochloride cation

ncl+

292

phosphorus monofluoride

293

PF^-

phosphorus monofluoride anion

pf-

294

PF⁺

phosphorus monofluoride cation

pf+

295

PCl

phosphorus chloride

pcl

296

PCl^-

phosphorus monochloride anion

pcl-

297

PCl⁺

phosphorus monochloride cation

pcl+

298

SbF

Antimony monofluoride

sbf

299

SbCl

Antimony monochloride

sbcl

300

FO^-

flourine oxide anion

fo-

301

FO⁺

fluorine monoxide cation

fo+

302

ClO^-

chlorine monoxide anion

clo-

303

SF^-

sulfur monofluoride anion

sf-

304

SCl^-

sulfur monochloride anion

scl-

305

Iodine monoxide

306

ClF^-

clorine monofluoride anion

clf-

307

BrF^-

bromine fluoride anion

brf-

308

BrF⁺

bromine fluoride cation

brf+

309

BrCl^-

bromine chloride anion

brcl-

310

BrCl⁺

bromine chloride cation

brcl+

311

Iodine monofluoride

312

ICl

Iodine monochloride

icl

313

IBr

Iodine monobromide

ibr

314

I₂

Iodine diatomic

315

DOCl

Hypochlorous acid-d

docl

316

HOI

Hypoiodous acid

hoi

317

FHF

Hydrogen difluoride

fhf

318

NH₂F

monofluoroamine

nh2f

319

H₂F₂

Hydrogen fluoride dimer

h2f2

320

CH₃I

methyl iodide

ch3i

321

SiH₃I

Silyl Iodide

sih3i

322

Ne₂

Neon diatomic

ne2

323

C₃⁺

carbon trimer cation

c3+

324

C₃H₃

Propargyl radical

propargyl

325

C₃H₃^-

Propargyl anion

c3h3-

326

C₃H₃⁺

cyclopropenyl cation

cpr+

327

C₃H₃⁺

Propargyl cation

c3h3+

328

Zn(CH₃)₂

dimethyl zinc

dmz

329

SiH₂(CH₃)₂

dimethylsilane

dms

330

CuCN

Copper cyanide

cucn

331

N₃^-

azide anion

n3-

332

HCNN

diazomethyl radical

hcnn

333

CH₃NC

methyl isocyanide

ch3nc

334

CH₂CHNH₂

aminoethene

335

CH₂NCH₃

N-methylmethanimine

nmm

336

NH₂BHNH₂

diaminoborane

nh2bhnh2

337

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

338

CNO^-

fulminate

cno-

339

NCO^-

cyanate

nco-

340

SCN

thiocyanato radical

scn

341

SCN^-

thiocyanide anion

scn-

342

BO₂

Boron dioxide

bo2

343

BO₂^-

Boron dioxide anion

bo2-

344

BO₂⁺

Boron dioxide cation

bo2+

345

N₂O⁺

Nitrous oxide cation

n2o+

346

OCS⁺

Carbonyl sulfide cation

cos+

347

SiO₂

silicon dioxide

sio2

348

CS₂⁺

Carbon disulfide cation

cs2+

349

SCTe

Carbon sulfide Telluride

scte

350

NO₂^-

Nitrogen dioxide anion

no2-

351

PO₂

Phosphorus dioxide

po2

352

PO₂^-

Phosphorus dioxide anion

po2-

353

PO₂⁺

Phosphorus dioxide cation

po2+

354

O₃^-

Ozone anion

o3-

355

O₃⁺

Ozone cation

o3+

356

SO₂^-

Sulfur dioxide anion

so2-

357

SO₂⁺

Sulfur dioxide cation

so2+

358

TeO₂

Tellurium Dioxide

teo2

359

CS₂H⁺

Carbon disulfide, protonated

cs2h+

360

HOCN

cyanic acid

hocn

361

HCO₂^-

formate anion

hco2-

362

HNNO

nitrosoazane

hnno

363

HOCO⁺

Hydrocarboxyl cation

hoco+

364

HNO₂

Nitrous acid

hno2

365

HNO₂⁺

nitrous acid cation

hno2+

366

CH₂CO⁺

Ketene cation

ch2co+

367

HCCOH

ethynol

hccoh

368

CH₂CHO

Vinyloxy radical

ch2cho

369

CH₃CO

Acetyl radical

ch3co

370

CH₃CO^-

Acetyl anion

ch3co-

371

CH₃CO⁺

acetyl cation

ch3co+

372

CH₂OOH

CH2OOH radical

ch2ooh

373

CH₃OO

methylperoxy radical

ch3oo

374

CH₃OO^-

methylperoxy anion

ch3oo-

375

CH₃OO⁺

methylperoxy cation

ch3oo+

376

CH₂CHOH

ethenol

ch2choh

377

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

378

CH₃OOH

Methyl peroxide

ch3ooh

379

CH₃CH₂O

Ethoxy radical

ethoxy

380

CH₃OCH₂

methoxymethyl radical

ch3och2

381

CH₃OHH₂O

methanol water dimer

ch3ohh2o

382

ZnF₂

Zinc difluoride

znf2

383

FCN

Cyanogen fluoride

fcn

384

ClCN

chlorocyanogen

clcn

385

MgCl₂

Magnesium dichloride

mgcl2

386

ZnCl₂

Zinc dichloride

zncl2

387

CaF₂

Calcium difluoride

caf2

388

BrNO

Nitrosyl bromide

brno

389

INO

Nitrosyl iodide

ino

390

CF₂^-

Difluoromethylene anion

cf2-

391

CF₂⁺

Difluoromethylene cation

cf2+

392

CCl₂

dichloromethylene

ccl2

393

CCl₂^-

dichloromethylene anion

ccl2-

394

CCl₂⁺

dichloromethylene cation

ccl2+

395

SiCl₂

Dichlorosilylene

sicl2

396

FOO

Dioxygen monofluoride radical

foo

397

ClOO

chloroperoxy radical

cloo

398

ClOO⁺

chloroperoxy cation

cloo+

399

OClO⁺

Chlorine dioxide cation

oclo+

400

ClS₂

Sulfur chloride

cls2

401

NF₂

Difluoroamino radical

nf2

402

NF₂⁺

Difluoroamino cation

nf2+

403

F₂O

Difluorine monoxide

f2o

404

SF₂⁺

sulfur difluoride cation

sf2+

405

Cl₂O

Dichlorine monoxide

cl2o

406

BrOCl

Bromine hypochlorite

brocl

407

BrOBr

Bromine oxide

brobr

408

I₃^-

triiodide

i3-

409

HCCF⁺

fluoroacetylene cation

hccf+

410

HFCO

formyl fluoride

hfco

411

COHCl

Formyl chloride

cohcl

412

COHBr

Formyl bromide

cohbr

413

BHF₂

Difluoroborane

bhf2

414

BHCl₂

Borane, dichloro-

bhcl2

415

HOClO

Chlorous acid

hoclo

416

CH₂FCl

fluorochloromethane

ch2fcl

417

CH₂ClI

chloroiodomethane

ch2cli

418

CH₂BrI

bromoiodomethane

ch2bri

419

CH₂CHF⁺

fluoroethene cation

ch2chf+

420

C₂H₃Br

vinyl bromide

c2h3br

421

C₂H₃I

Vinyl iodide

c2h3i

422

CH₃OCl

methyl hypochlorite

ch3ocl

423

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

424

XeF₂

Xenon difluoride

xef2

425

C₄⁺

Carbon tetramer cation

c4+

426

C₂H₃CCH

1-Buten-3-yne

c2h3cch

427

H₂CCCCH₂

Butatriene

h2cccch2

428

C₄H₆

Cyclobutene

c822355

429

C₄H₆

Methylenecyclopropane

c6142730

430

CH₂CCHCH₃

1,2-Butadiene

butad12

431

CH₃CCCH₃

2-Butyne

c503173

432

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

433

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

434

B(CH₃)₃

trimethylborane

bme3

435

Al(CH₃)₃

trimethyl aluminum

tma

436

C(CH₃)₃

Tert-butyl radical

tbutyl

437

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

438

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

439

SiH(CH₃)₃

trimethylsilane

trimsi

440

C₂N₂⁺

Cyanogen cation

c2n2+

441

P₄

Phosphorus tetramer

442

HCCCN

Cyanoacetylene

hcccn

443

C₃H₇N

Cyclopropylamine

cpram

444

C₃H₇N

Azetidine

azet

445

CH₃NHNHCH₃

dimethyl hydrazine

dmh

446

As(CH₃)₃

trimethyl arsine

tmas

447

Li₂O₂

dilithium dioxide

li2o2

448

B₂O₂

Diboron dioxide

b2o2

449

CO₃^--

carbonate

co3--

450

NO₃

Nitrogen trioxide

no3

451

SO₃^-

Sulfur trioxide anion

so3-

452

SO₃⁺

Sulfur trioxide cation

so3+

453

TeO₃

Tellurium trioxide

teo3

454

HSO₃

Hydroxysulfonyl radical

hso3

455

C₂H₂CO

cyclopropenone

c2h2co

456

HCCCHO

2-propynal

hcccho

457

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

458

H₂CO₃

Carbonic acid

h2co3

459

H₂CS₃

thiocarbonic acid

h2cs3

460

CH₃ONO

Methyl nitrite

ch3ono

461

H₃BO₃

Boric acid

h3bo3

462

C₃H₄O

allenol

c9000071

463

C₃H₄O

Cyclopropanone

cpone

464

C₃H₄O

Methylketene

c6004440

465

NH₂CONH₂⁺

Urea cation

urea+

466

C₂H₄O₂

1,3-dioxetane

c2h4o2

467

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

468

C₂H₅OO

ethylperoxy radical

c2h5oo

469

C₃H₆S

Thiirane, methyl-

methiirane

470

CH₃OOCH₃

dimethylperoxide

dmp

471

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

472

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

473

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

474

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

475

Na₂F₂

Sodium Fluoride Dimer

na2f2

476

Na₂Cl₂

Disodium dichloride

na2cl2

477

C₂F₂

difluoroacetylene

c2f2

478

C₂Cl₂

dichloroacetylene

c2cl2

479

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

480

ClNO₂

Nitryl chloride

clno2

481

BrONO

Bromine nitrite

brono

482

N₂F₂

(Z)-Difluorodiazene

n2f2_z

483

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

484

COBr₂

Carbonic dibromide

cobr2

485

BF₃^-

Borane, trifluoro- anion

bf3-

486

AlF₂Cl

Aluminum chloride difluoride

alclf2

487

AlFCl₂

Aluminum dichloride fluoride

alcl2f

488

AlCl₃

Aluminum trichloride

alcl3

489

AlBr₃

Aluminum Bromide

albr3

490

ClO₃

Chlorine trioxide

clo3

491

ClO₃^-

chlorate anion

clo3-

492

BrO₃^-

Bromate anion

bro3-

493

CF₃

Trifluoromethyl radical

cf3

494

CCl₃

Trichloromethyl radical

ccl3

495

CCl₃^-

Trichloromethyl anion

ccl3-

496

CCl₃⁺

Trichloromethyl cation

ccl3+

497

SiCl₃

trichlorosilyl radical

sicl3

498

SiCl₃⁺

trichlorosilyl cation

sicl3+

499

FSSF

Difluorodisulfane

fssf

500

S₂F₂

Thio-thionyl fluoride

s2f2

501

SOCl₂

thionyl chloride

socl2

502

SeOCl₂

selenium oxychloride

seocl2

503

NF₃^-

Nitrogen trifluoride anion

nf3-

504

NF₃⁺

Nitrogen trifluoride cation

nf3+

505

PF₃

Phosphorus trifluoride

pf3

506

AsF₃

Arsenic trifluoride

asf3

507

PCl₃

Phosphorus trichloride

pcl3

508

SbF₃

Antimony Trifluoride

sbf3

509

SbCl₃

Antimony Trichloride

sbcl3

510

AsBr₃

Arsenic tribromide

asbr3

511

ClSSCl

Disulfur dichloride

s2cl2

512

BrF₃

Bromine trifluoride

brf3

513

IF₃

iodone trifluoride

if3

514

SiHCl₃

Trichlorosilane

sihcl3

515

CHF₂I

difluoroiodomethane

chf2i

516

CHFClI

fluorochloroiodomethane

chfcli

517

CHCl₂I

dichloroiodomethane

chcl2i

518

CHI₃

Iodoform

chi3

519

C₂H₂F₂

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

c2h2f2e

520

C₂H₂F₂

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

c2h2f2z

521

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

522

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

523

CH₃COF

Acetyl fluoride

ch3cof

524

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

525

CH₂CFCH₃

2-fluoropropene

2fpro

526

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

527

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

528

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

529

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

530

C₅H₅^-

cylopentadienyl anion

c5h5-

531

C₅H₆

1,3-Cyclopentadiene

c542927

532

C₅H₆

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

c2004695

533

C₅H₆

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

c1574409

534

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

535

C₅H₆

Cyclopropylacetylene

c6746947

536

C₅H₇

1,3-pentadienyl radical

pdyl

537

C₅H₇

cyclopentenyl radical

cpyl

538

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

539

C₅H₈

1,2-Pentadiene

c591957

540

C₅H₈

1,3-Pentadiene, (E)-

c2004708

541

C₅H₈

1,4-Pentadiene

c591935

542

C₅H₈

2,3-Pentadiene

c591968

543

C₅H₈

Cyclobutane, methylene-

c1120565

544

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

545

C₅H₁₀

1-Butene, 2-methyl-

c563462

546

C₅H₁₀

2-Butene, 2-methyl-

c513359

547

C₅H₁₀

2-Pentene, (E)-

c646048

548

C₅H₁₀

2-Pentene, (Z)-

c627203

549

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

550

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

551

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

552

N₂O₃

Dinitrogen trioxide

n2o3

553

C₂H₃N₃

1H-1,2,4-Triazole

c288880

554

C₄H₅N

(E)-2-Butenenitrile

c627269

555

C₄H₅N

(Z)-2-Butenenitrile

c1190767

556

C₄H₅N

2H-pyrrole

pyrrole2

557

C₄H₅N

3H-pyrrole

pyrrole3

558

C₄H₅N

Cyclopropanecarbonitrile

c5500210

559

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

560

C₄H₉N

Cyclobutylamine

cbam

561

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

562

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

563

C₃O₂⁺

Carbon suboxide cation

c3o2+

564

CaCO₃

Calcium Carbonate

caco3

565

PO₄^---

phosphate

po4---

566

SO₄^--

sulfate

so4--

567

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

568

H₂SO₄

Sulfuric acid

h2so4

569

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

570

CH₃NO₃

Methyl nitrate

ch3no3

571

C₄H₄O⁺

Furan cation

furan+

572

C₃H₄O₂

propanedial

573

C₃H₄O₂

propenalol

574

C₂H₄O₃

trioxolane124

triox

575

C₄H₆O

cis-2-butenal

butenal2c

576

C₄H₆O

Cyclobutanone

cbutone

577

C₄H₆O

Furan, 2,3-dihydro-

furan23h

578

C₄H₆O

Furan, 2,5-dihydro-

furan25h

579

CHOCHCHCH₃

2-Butenal

butenal2

580

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

581

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

582

C₂H₆N₂O

Urea, methyl-

c598505

583

C₃H₆O₂

1,3-Dioxolane

dioxolane

584

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

585

C₄H₈O

Cyclobutanol

c2919235

586

C₄H₈O

Furan, tetrahydro-

thf

587

C₃H₈O₂

1,3-Propanediol

c504632

588

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

589

C₃H₈O₂

Methane, dimethoxy-

c109875

590

C₄H₁₀O

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

butanol2

591

C₄H₁₀O

Propane, 2-methoxy-

c598538

592

C₄H₁₀O⁺

1-Butanol cation

butanol1+

593

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

594

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

595

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

596

FNO₃

Fluorine nitrate

fno3

597

TiCl₄

Titanium tetrachloride

ticl4

598

ClO₄^-

perchlorate anion

clo4-

599

BF₄^-

tetrafluoroboron anion

bf4-

600

ClFO₃

Perchloryl fluoride

clfo3

601

SO₂Cl₂

Sulfuryl chloride

so2cl2

602

F₃NO

Nitrogen trifluoride oxide

f3no

603

F₃PO

Phosphoryl fluoride

pf3o

604

Cl₃PO

Phosphoryl chloride

pcl3o

605

SiF₄

Silicon tetrafluoride

sif4

606

CCl₄⁺

Carbon tetrachloride cation

ccl4+

607

SiCl₄

Silane, tetrachloro-

sicl4

608

GeCl₄

Germanium Tetrachloride

gecl4

609

CFClBrI

fluorochlorobromoiodomethane

cfclbri

610

CF₂I₂

difluorodiiodomethane

cf2i2

611

CCl₂I₂

dichlorodiiodomethane

ccl2i2

612

CBr₃I

tribromoiododmethane

cbr3i

613

CI₄

tetraiodomethane

ci4

614

SiI₄

silicon tetraiodide

sii4

615

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

616

HSO₃F

Fluorosulfonic acid

hso3f

617

CHClCCHCl

1,3-dichloroallene

chclcchcl

618

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

619

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

620

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

621

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

622

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

623

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

624

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

625

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

626

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

627

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

628

CH₃CClCHCH₃

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

bute2cl2e

629

CH₃CClCHCH₃

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

bute2cl2z

630

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

631

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

632

C₄H₉F

1-fluorobutane

butaf1

633

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

634

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

635

XeF₄

Xenon tetrafluoride

xef4

636

C₆H₄

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

c6h4e

637

C₆H₄

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

c6h4z

638

C₆H₄

Benzyne

benzyne

639

C₆H₅

phenyl

640

C₆H₆

2,4-Hexadiyne

hexadiyne

641

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

642

C₆H₆⁺

Benzene cation

c6h6+

643

C₆H₈

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

c821078

644

C₆H₈

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

hexatri135

645

C₆H₈

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

hetr234c

646

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

647

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

648

C₆H₈

3-Methylenecyclopentene

c930267

649

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

650

C₆H₈

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

c30830207

651

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

652

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

653

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

654

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

655

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

656

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

657

C₆H₁₀

1-Hexyne

hexyne1

658

C₆H₁₀

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

hexdi24ee

659

C₆H₁₀

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

hexdi24ez

660

C₆H₁₀

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

hexdi24zz

661

C₆H₁₀

2-Hexyne

c764352

662

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

663

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

664

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

665

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

666

C₆H₁₂

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

dmcb12t

667

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

668

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

669

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

670

C₆H₁₂

3-methylenepentane

c760214

671

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

672

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

673

C₆H₁₂

Ethylcyclobutane

c4806615

674

C₄N₂

2-Butynedinitrile

c4n2

675

C₃H₃N₃

1,3,5-Triazine

triazine135

676

CH₃N₅

5-Aminotetrazole

c4418615

677

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

678

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

679

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

680

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

681

C₅H₅N

E-2,4-pentadienenitrile

bdcn

682

B₃N₃H₆

borazine

683

C₆H₆

Fulvene

fulvene

684

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

685

C₅H₇N

(E)-2-Pentenenitrile

c26294984

686

C₅H₇N

(E)-3-Pentenenitrile

c16529661

687

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

688

C₅H₇N

Cyclobutanecarbonitrile

c4426113

689

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

690

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

691

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

692

C₅H₁₁N

Cyclopentanamine

cypentam

693

C₅H₁₁N

Piperidine

piper

694

C₄H₁₂N₂

1,2-Butanediamine

c4426486

695

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

696

Li₂CO₃

Lithium Carbonate

li2co3

697

C₂O₄^--

oxalate anion

c2o4

698

N₂O₄

Dinitrogen tetroxide

n2o4

699

C₂H₃NO₃

Oxamic acid

oxamic

700

C₄H₄O₂

2(5H)-Furanone

furanone

701

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

702

C₂H₄N₂O₂

Oxalamide

oxalamide

703

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

704

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

705

C₄H₅NO

3-Methylisoxazole

isox3m

706

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

707

C₄H₅NS

4-Methylthiazole

c693958

708

C₅H₆S

Thiophene, 2-methyl-

c554143

709

C₅H₆S

Thiophene, 3-methyl-

c616444

710

C₄H₆O₂

2,3-Butanedione

c431038

711

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

712

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

713

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

714

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

715

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

716

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

717

C₄H₆OS

Vinyl sulfoxide

c1115157

718

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

719

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

720

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

721

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

722

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

723

C₄H₇NO

2-Pyrrolidinone

c616455

724

C₄H₇NO

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

c1120645

725

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

726

C₅H₈O

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

c1487156

727

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

728

NH₂CONHC₂H₅

Urea, ethyl-

c625525

729

C₄H₈O₂

1,3-Dioxane

dioxan13

730

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

731

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

732

C₄H₈OS

s-Ethyl thioacetate

c625605

733

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

734

C₄H₉NO

Butanamide

c541355

735

C₄H₉NO

Propanamide, 2-methyl-

c563837

736

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

737

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

738

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

739

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

740

C₅H₁₀S

Cyclopentanethiol

c1679078

741

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

742

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

743

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

744

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

745

C₄H₁₁NO

Diethylhydroxylamine

c3710847

746

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

747

C₅H₁₂O

2-Pentanol

peol2

748

C₅H₁₂O

3-Pentanol

pentan3ol

749

C₅H₁₂O

Butane, 1-methoxy-

meobu

750

C₅H₁₂O

Propane, 1-ethoxy-

proet

751

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

752

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

753

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

754

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

755

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

756

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

757

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

758

C₅H₁₂S

Ethyl propyl sulfide

c4110503

759

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

760

C₅H₁₂S

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

c6163640

761

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

762

B₂F₄

Diboron tetrafluoride

b2f4

763

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

764

C₂FCl₃

fluorotrichloroethene

c2fcl3

765

AsF₅

Arsenic pentafluoride

asf5

766

PCl₅

Phosphorus pentachloride

pcl5

767

SbCl₅

Antimony pentachloride

sbcl5

768

BrF₅

bromine pentafluoride

brf5

769

ClF₅

chlorinepentafluoride

clf5

770

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

771

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

772

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

773

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

774

C₄H₈Cl₂

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

c2211678

775

C₄H₈Cl₂

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

c4028562

776

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

777

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

778

C₆H₅CH₂

benzyl radical

benzyl

779

C₇H₈

cycloheptatriene

cht

780

C₇H₈

Quadricyclane

qucy

781

C₇H₁₆

2-methylhexane

2mhex

782

C₇H₁₆

3-methylhexane

hex3m

783

C₆H₇N

2-Methylpyridine

784

C₆H₁₃N

2-Methylpiperidine

pip2m

785

N₂O₅

Dinitrogen pentoxide

n2o5

786

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

787

C₆H₅O

phenoxy radical

phenoxy

788

C₅H₅NO

2(1H)-Pyridinone

c72762006

789

C₅H₅NO

2(3H)-Pyridinone

c9000048

790

C₅H₅NO

2(5H)-Pyridinone

c9000037

791

C₅H₅NO

3(2H)-Pyridinone

c9000004

792

C₅H₅NO

3(4H)-Pyridinone

c9000026

793

C₅H₅NO

3(6H)-Pyridinone

c9000015

794

C₅H₅NO

4(1H)-Pryidinone

c9000060

795

C₅H₅NO

4(3H)-Pryidinone

c9000059

796

C₅H₅NO

4-Pyridinol

c626642

797

C₆H₆O

2,4-Cyclohexadienone

c24599573

798

C₆H₅SH

Benzenethiol

phsh

799

C₄H₈O₂S

Sulfolane

sulfolane

800

CH(C₂H₃)₃

trivinyl methane

tvm

801

C₆H₁₂O

hexanal

c6h12o

802

CF₃COCl

trifluoroacetyl chloride

cf3cocl

803

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

804

CF₃CHCl₂

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

cf3chcl2

805

CHCl₂CClF₂

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

chcl2cclf2

806

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

807

C₆H₅F

Fluorobenzene

bzf

808

C₆H₅CCH

phenylacetylene

phac

809

C₈H₈

cyclooctatetraene

cot

810

CH₃C₆H₄CH₃

meta-xylene

mxylene

811

CH₃C₆H₄CH₃

paraxylene

pxylene

812

C₄O₄^--

squarate dianion

c4o4--

813

S₈

Octasulfur

814

C₄H₄N₂O₂

Uracil

uracil

815

C₆H₁₂O₂

Methyl pivalate

c598981

816

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

817

CF₃CCl₃

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

cf3ccl3

818

IF₇

Iodine heptafluoride

if7

819

C₆H₄F₂

metadifluorobenzene

mdfb

820

C₈H₇N

Indole

indole

821

Fe(CO)₅

Iron pentacarbonyl

ipc

822

Fe(C₅H₅)₂

ferrocene

fecp2

823

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

824

C₁₂H₈

Acenaphthylene

acenaph

825

C₁₄H₁₀

Phenanthrene

phenanthrene

826

C₁₈H₁₂

Tetracene

tetracene

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