CCCBDB List of Species with completed calculations

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List of which calculations are completed at HSEh1PBE /TZVP

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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	CHD₃	methane-d3	¹A₁	C_3v
110	SiH₂D₂	silane-d2
111	SiH₄	Silane	¹A₁	T_d
112	GeH₄	Germane	¹A₁	T_d
113	SiH₅⁺	Silane, protonated
114	N	Nitrogen atom	⁴S	K_h
115	N	Nitrogen atom	²D	K_h
116	N⁺	Nitrogen atom cation	³P	K_h
117	P	Phosphorus atom	⁴S	K_h
118	V	Vanadium atom	⁴F	K_h
119	V⁺	Vanadium atom cation	⁵D	K_h
120	As	Arsenic atomic	⁴S	K_h
121	As^-	Arsenic anion	³P	K_h
122	As⁺	Arsenic cation	³P	K_h
123	PH	phosphorus monohydride	³Σ^-	C_∞v
124	AsH	Arsenic monohydride	³Σ	C_∞v
125	AsH	Arsenic monohydride	¹Σ	C_∞v
126	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
127	NH₂	Amino radical	²B₁	C_2v
128	NH₂⁺	Amino cation	³B₁	C_2v
129	NH₂⁺	Amino cation	¹A₁	C_2v
130	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
131	NH₃	Ammonia	¹A₁	C_3v
132	NH₃^-	Ammonia anion	²A₁	C_3v
133	NH₃⁺	ammonia cation	²A₂^"	D_3h
134	PH₃	Phosphine	¹A₁	C_3v
135	PH₃⁺	Phosphine cation	²A₁	C_3v
136	AsH₃	Arsine	¹A₁	C_3v
137	AsH₃⁺	Arsine cation	²A₁	C_3v
138	AsH₄⁺	Arsonium
139	NH₄	Ammonium radical
140	NH₄⁺	ammonium cation	¹A₁	T_d
141	PH₄	Phosphoranyl radical
142	PH₄⁺	phosphonium cation
143	O	Oxygen atom	³S	K_h
144	O⁺	Oxygen atom cation	⁴S	K_h
145	S	Sulfur atom	³P	K_h
146	S	Sulfur atom
147	S^-	Sulfur atom anion	²P	K_h
148	S⁺	Sulfur atom cation	⁴S	K_h
149	Se	Selenium atom	³P	K_h
150	Se^-	Selenium atom anion	²P	K_h
151	Se⁺	Selenium atom cation	⁴S	K_h
152	OH	Hydroxyl radical	²Π	C_∞v
153	OH^-	hydroxide anion	¹Σ	C_∞v
154	OH⁺	hydoxyl cation	³Σ	C_∞v
155	HS	Mercapto radical	²Π	C_∞v
156	HS^-	mercapto anion	¹Σ	C_∞v
157	HS⁺	sulfur monohydride cation	³Σ	C_∞v
158	CrH	Chromium hydride	⁶Σ	C_∞v
159	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
160	HSe	Selenium monohydride	²Π	C_∞v
161	HSe^-	selenium monohydride anion	¹Σ	C_∞v
162	HSe⁺	selenium monohydride cation	³Σ	C_∞v
163	H₂O	Water	¹A₁	C_2v
164	H₂O^-	water anion	²A₁	C_2v
165	H₂O^-	water anion	²A^'	C_s
166	H₂O⁺	water cation	²B₁	C_2v
167	HDO	Water-d1	¹A₁	C_2v
168	H₂S	Hydrogen sulfide	¹A₁	C_2v
169	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
170	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
171	H₂Se	Hydrogen selenide	¹A₁	C_2v
172	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
173	H₃O⁺	hydronium cation	¹A₁	C_3v
174	H₃S⁺	Sulfonium cation	¹A₁	C_3v
175	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
176	F	Fluorine atom	²P	K_h
177	F^-	Fluorine atom anion	¹S	K_h
178	F⁺	Fluorine atom cation	³S	K_h
179	F⁺	Fluorine atom cation	¹D	K_h
180	Cl	Chlorine atom	²P	K_h
181	Cl^-	Chlorine atom anion	¹S	K_h
182	Cl⁺	Chlorine atom cation	³P	K_h
183	Cl⁺	Chlorine atom cation	¹D	K_h
184	Br	Bromine atom	²P	K_h
185	Br^-	Bromine atom anion	¹S	K_h
186	Br⁺	Bromine atom cation	³P	K_h
187	HF	Hydrogen fluoride	¹Σ	C_∞v
188	HF^-	hydrogen fluoride anion	²Σ	C_∞v
189	HF⁺	hydrogen fluoride cation	²Π	C_∞v
190	HCl	Hydrogen chloride	¹Σ	C_∞v
191	HCl^-	hydrogen chloride anion	²Σ	C_∞v
192	HCl⁺	hydrogen chloride cation	²Π	C_∞v
193	HBr	hydrogen bromide	¹Σ	C_∞v
194	HBr^-	hydrogen bromide anion	²Σ	C_∞v
195	HBr⁺	hydrogen bromide cation	²Π	C_∞v
196	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
197	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
198	Ne	Neon atom	¹S	K_h
199	Ne	Neon atom
200	Ne⁺	Neon atom cation	²P	K_h
201	Ar	Argon atom	¹S	K_h
202	Kr	Krypton atom	¹S	K_h
203	Kr⁺	Krypton cation	²P	K_h
204	HeLi⁺	Helium Lithium cation
205	NeH	neon hydrogen	²Σ	C_∞v
206	ArH⁺	Argon hydride cation	¹Σ	C_∞v
207	KrH⁺	Protonated Krypton	¹Σ	C_∞v
208	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
209	Li₂	Lithium diatomic	¹Σ_g	D_∞v
210	NaLi	lithium sodium	¹Σ	C_∞v
211	LiK	Lithium Potassium	¹Σ	C_∞v
212	Na₂	Sodium diatomic	¹Σ_g	D_∞h
213	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
214	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
215	NaK	Sodium Potassium	¹Σ	C_∞v
216	NaK⁺	Sodium Potassium diatomic cation		1
217	K₂	Potassium diatomic	¹Σ_g	D_∞h
218	LiBe	Lithium Beryllium	²Σ	C_∞v
219	LiMg	Lithium magnesium	²Σ	C_∞v
220	NaBe	Sodium Beryllium	²Σ	C_∞v
221	NaMg	Sodium Magnesium	²Σ	C_∞v
222	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
223	Be₂	Beryllium diatomic	³Π_g	D_∞h
224	BeMg	Beryllium Magnesium	¹Σ	C_∞v
225	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
226	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
227	LiB	Lithium boride	³Π	C_∞v
228	LiAl	Lithium Aluminum
229	NaAl	Sodium aluminum	¹Σ	C_∞v
230	BeB	Beryllium monoboride	²Π	C_∞v
231	B₂	Boron diatomic	³Σ_g	D_∞h
232	B₂	Boron diatomic	¹Σ_g	D_∞h
233	B₂	Boron diatomic	⁵Σ_u	D_∞h
234	B₂⁺	Boron diatomic cation	²Π	D_∞h
235	BAl	Boron Aluminum	³Σ	C_∞v
236	BGa	Boron Gallium	³Σ	C_∞v
237	AlGa	Aluminum Gallium	³Σ	C_∞v
238	AlGa	Aluminum Gallium	¹Σ	C_∞v
239	Ga₂	Gallium diatomic	³P_iu
240	HBBH	Diborane(2)	³Σ_G	D_∞h
241	LiBH₄	Lithium borohydride	¹A₁	C_3v
242	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
243	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
244	B₂H₆	Diborane	¹A_g	D_2h
245	B₂H₆⁺	Diborane cation
246	Al₂H₆	dialane	¹A_G	D_2h
247	Ga₂H₆	digallane	¹A_G	D_2h
248	LiC	Lithium Carbide	⁴Σ	C_∞v
249	BeC	Beryllium Carbide	³Σ^-	C_∞v
250	BeC	Beryllium Carbide
251	CaC	Calcium monocarbide
252	BC	boron monocarbide	⁴Σ^-	C_∞v
253	AlC	Aluminum carbide	⁴Σ	C_∞v
254	BSi	Boron silicide	⁴Σ	C_∞v
255	BSi	Boron silicide	²Σ	C_∞v
256	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
257	C₂	Carbon diatomic	³Σ_g^-
258	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
259	SiC	silicon monocarbide	³Σ	C_∞v
260	SiC	silicon monocarbide	¹Σ	C_∞v
261	GeC	Germanium monocarbide	¹Σ	C_∞v
262	GeC	Germanium monocarbide
263	SiGe	Silicon Germanium
264	Ge₂	Germanium diatomic	³Σ_g	D_∞h
265	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
266	C₂H	Ethynyl radical	²Σ	C_∞v
267	C₂H^-	Ethynyl anion	¹Σ	C_∞v
268	C₂H₂	Acetylene	¹Σ_g	D_∞h
269	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
270	C₂H₂⁺	acetylene cation
271	CCH₂	vinylidene	³B₂	C_2v
272	H₂CC^-	vinylidene anion
273	HCCH^-	acetylene anion
274	HCCH^-	acetylene anion
275	Si₂H₂	disilyne
276	Si₂H₂	disilyne
277	Si₂H₂	disilyne
278	Si₂H₂	disilyne
279	CH₃Li	methyl lithium	¹A₁	C_3v
280	CH₂BH	methyleneborane	¹A₁	C_2v
281	C₂H₃	vinyl	²A^'	C_s
282	C₂H₃^-	vinyl anion	¹A^'	C_s
283	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
284	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
285	C₂H₄	Ethylene	¹A_g	D_2h
286	C₂H₄^-	Ethylene anion	²A_g	C_2h
287	C₂H₄⁺	Ethylene cation	²B₃	D₂
288	Si₂H₄	Disilene
289	Si₂H₄	Disilene
290	Si₂H₄	Disilene
291	CH₃BH₂	methylborane	¹A^'	C_s
292	C₂H₅	Ethyl radical	²A^'	C_s
293	C₂H₅^-	Ethyl anion	¹A^'	C_s
294	C₂H₆	Ethane	¹A_1g	D_3d
295	C₂H₆	Ethane	¹A₁^'	D_3h
296	C₂H₆⁺	ethane cation	²B_g	C_2h
297	C₂H₆⁺	ethane cation	²A_g	C_i
298	Si₂H₆	disilane	¹E_u	D_3d
299	C₂H₇⁺	Ethane, protonated	¹A	C₂
300	LiN	Lithium Nitride	³Σ	C_∞v
301	LiP	Lithium monophosphide
302	LiP	Lithium monophosphide
303	BeN	Beryllium mononitride	⁴Σ	C_∞v
304	BeN	Beryllium mononitride	²Π	C_∞v
305	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
306	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
307	MgN	Magnesium Nitride
308	MgN	Magnesium Nitride
309	BP	Boron monophosphide	³Π	C_∞v
310	BP	Boron monophosphide	¹Σ	C_∞v
311	AlP	Aluminum monophosphide	³Σ	C_∞v
312	AlP	Aluminum monophosphide	³Π	C_∞v
313	AlP	Aluminum monophosphide	¹Σ	C_∞v
314	GaN	Gallium mononitride	³Π	C_∞v
315	GaN	Gallium mononitride	¹Σ	C_∞v
316	GaP	Gallium monophosphide	³Σ	C_∞v
317	GaP	Gallium monophosphide	¹Σ	C_∞v
318	GaAs	Gallium arsenide	³Π
319	GaAs	Gallium arsenide	¹Σ
320	BN	boron nitride	³Π	C_∞v
321	BN	boron nitride	¹Σ	C_∞v
322	CN	Cyano radical	²Σ	C_∞v
323	CN^-	cyanide anion	¹Σ	C_∞v
324	SiP	Silicon monophosphide	²Π	C_∞v
325	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
326	N₂	Nitrogen diatomic
327	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
328	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
329	PN	Phosphorus mononitride	¹Σ	C_∞v
330	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
331	AsN	Arsenic mononitride	¹Σ	C_∞v
332	AsP	Arsenic monophosphide	¹Σ	C_∞v
333	HCN	Hydrogen cyanide	¹Σ	C_∞v
334	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
335	HNC⁺	hydrogen isocyanide cation
336	HCP⁺	Phosphaethyne cation
337	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
338	LiNH₂	lithium amide
339	HBNH	Boranimine	¹Σ	C_∞v
340	CNH₂	Aminomethylidyne radical	²B₂	C_2v
341	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
342	HCNH	methyleneazane	²A^'	CS cis
343	HCNH	methyleneazane	²A^'	CS trans
344	H₂NN	Isodiazene
345	N₂H₂	(E)-diazene	¹A_g	C_2h
346	N₂H₂	(Z)-Diazene	¹A₁	C_2v
347	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
348	CH₂NH	Methanimine	¹A^'	C_s
349	CH₂NH⁺	Methanimine cation
350	CHNH₂	aminomethylene
351	CHNH₂⁺	Aminocarbene cation
352	CH₂PH	Phosphaethene	¹A^'	C_s
353	BH₂NH₂	Boranamine
354	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
355	N₂H₄	Hydrazine	¹A	C₂
356	N₂H₄⁺	hydrazine cation	²A_G	C_2h
357	CH₃NH₂	methyl amine	¹A^'	C_s
358	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
359	SiH₃NH₂	Silane, amino
360	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
361	BH₃PH₃	borane phosphine
362	BH₃NH₃	borane ammonia	¹A₁	C_3v
363	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
364	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
365	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
366	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
367	N₂H₇⁺	ammonia ammonium dimer
368	LiO	lithium oxide	²Σ	C_∞v
369	LiS	Lithium monosulfide	²Π	C_∞v
370	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
371	NaO	sodium monoxide	²Σ	C_∞v
372	KO	Potassium monoxide	²Σ	C_∞v
373	KO⁺	Potassium monoxide cation	³Σ	C_∞v
374	NaS	Sodium sulfide	²Π	C_∞v
375	LiSe	Lithium monoselenide
376	BeO	beryllium oxide	¹Σ	C_∞v
377	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
378	CaO	Calcium monoxide	¹Σ	C_∞v
379	CaS	Calcium sulfide	¹Σ	C_∞v
380	BO	boron monoxide	²Σ	C_∞v
381	ScO	Scandium monoxide	²Σ	C_∞v
382	GaO	Gallium monoxide	²Σ	C_∞v
383	GaS	Gallium monosulfide
384	CO	Carbon monoxide	¹Σ	C_∞v
385	CO	Carbon monoxide	³Π	C_∞v
386	CO^-	carbon monoxide anion	²Π	C_∞v
387	CO⁺	carbon monoxide cation	²Σ	C_∞v
388	SiO	Silicon monoxide	¹Σ	C_∞v
389	SiS	silicon monosulfide	¹Σ	C_∞v
390	TiO	Titanium monoxide	³Δ	C_∞v
391	CSe	Carbon monoselenide	¹Σ	C_∞v
392	GeO	Germanium monoxide	¹Σ	C_∞v
393	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
394	GeS	Germanium monosulfide	¹Σ	C_∞v
395	SiSe	Silicon Monoselenide
396	SiSe⁺	Silicon Monoselenide cation
397	GeSe	Germanium monoselenide
398	NO	Nitric oxide	²Π	C_∞v
399	NO^-	nitric oxide anion	³Σ	C_∞v
400	NO⁺	nitric oxide cation	¹Σ	C_∞v
401	NS	Mononitrogen monosulfide	²Π	C_∞v
402	NS^-	nitrogen sulfide anion	³Σ	C_∞v
403	PO	Phosphorus monoxide	²Π	C_∞v
404	PS	phosphorus sulfide	²Σ	C_∞v
405	VO	Vanadium monoxide	⁴Σ^-
406	NSe	Nitrogen monoselenide	²Π	C_∞v
407	AsS	Arsenic monosulfide	²Π	C_∞v
408	PSe	Phosphorus monoselenide	²Π	C_∞v
409	AsSe	Arsenic monoselenide	²Π	C_∞v
410	O₂	Oxygen diatomic	³Σ_g	D_∞h
411	O₂	Oxygen diatomic	¹Δ_g	D_∞h
412	O₂^-	oxygen diatomic anion	²Π	D_∞h
413	O₂^--	dioxygen dianion
414	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
415	SO	Sulfur monoxide	³Σ	C_∞v
416	SO	Sulfur monoxide	¹Σ	C_∞v
417	SO⁺	sulfur monoxide cation	²Π	C_∞v
418	S₂	Sulfur diatomic	³Σ_g	D_∞h
419	SeO	Selenium monoxide	³Σ	C_∞v
420	Se₂	Selenium diatomic	³Σ_g	D_∞h
421	LiOH	lithium hydroxide	¹Σ	C_∞v
422	KOH	Potassium hydroxide	¹Σ	C_∞v
423	BeOH	beryllium monohydroxide	²A^'	C_s
424	BeOH	beryllium monohydroxide	²Σ	C_∞v
425	HBO	Boron hydride oxide	¹Σ	C_∞v
426	HBS	hydrogen boron sulfide	¹Σ	C_∞v
427	COH	Hydroxymethylidyne
428	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
429	HCO	Formyl radical	²A^'	C_s
430	HCO^-	formyl anion	¹A^'	C_s
431	HCO⁺	Formyl cation	¹Σ	C_∞v
432	HNO	Nitrosyl hydride	¹A^'	C_s
433	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
434	NOH	Hydroxyimidogen	³A^"	C_s
435	NOH⁺	O-protonated nitric oxide	²A^'	C_s
436	HO₂	Hydroperoxy radical	²A^"	C_s
437	HO₂⁺	Hydroperoxy cation	³A^"	C_s
438	HSO⁺	Sulfur Monoxide, S-protonated
439	SOH	Sulfur Hydroxide
440	SOH⁺	Sulfur Monoxide, protonated
441	HS₂	Thiosulfeno radical	²A^"	C_s
442	H₂CO	Formaldehyde	¹A₁	C_2v
443	H₂CO^-	formaldehyde anion	²A^'	C_s
444	H₂CO^-	formaldehyde anion
445	H₂CO⁺	formaldehyde cation	²B₂	C_2v
446	HOCH	hydroxycarbene	¹A^'	CS trans
447	HOCH	hydroxycarbene	¹A^'	CS cis
448	H₂CS	Thioformaldehyde	¹A₁	C_2v
449	H₂CS^-	thioformaldehyde anion
450	H₂CS^-	thioformaldehyde anion
451	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
452	H₂CSe	Selenoformaldehyde
453	H₂NO	nitroxide	²B₁	C_2v
454	H₂NO	nitroxide	²A^'	C_s
455	H₂O₂	Hydrogen peroxide	¹A	C₂
456	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
457	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
458	H₂OO	water oxide
459	HOSH	hydrogen thioperoxide
460	H₂S₂	Disulfane	¹A	C₂
461	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
462	H₂Se₂	hydrogen diselenide
463	CH₂OH	Hydroxymethyl radical	²A	C₁
464	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
465	CH₃O^-	methoxy anion	¹A₁	C_3v
466	CH₃O⁺	Methoxy cation	³A₁	C_3v
467	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
468	NH₂OH	hydroxylamine	¹A^'	C_s
469	NH₂OH⁺	Hydroxylamine cation
470	NH₃O	Ammonia Oxide	¹A₁	C_3v
471	H₂POH	Phosphinous acid	¹A₁^'	CS trans
472	H₂POH	Phosphinous acid	¹A₁^'	CS cis
473	H₃PO	Phosphine oxide	¹A₁	C_3v
474	NH₂SH	Thiohydroxylamine
475	NH₂SH	Thiohydroxylamine
476	NH₃S	sulfidoazane
477	CH₃OH	Methyl alcohol	¹A^'	C_s
478	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
479	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
480	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
481	CH₃OH⁺	Methyl alcohol cation	²A	C₁
482	CH₃SH	Methanethiol	¹A^'	C_s
483	CH₃SH⁺	Methanethiol cation	²A^"	C_s
484	SiH₃OH	silanol
485	NH₂OH₂⁺	protonated hydroxylamine
486	NH₃OH⁺	N-protonated hydroxylamine
487	H₂OH₂O	water dimer	¹A^'	C_s
488	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
489	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
490	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
491	LiF	lithium fluoride	¹Σ	C_∞v
492	LiCl	lithium chloride	¹Σ	C_∞v
493	NaF	sodium fluoride	¹Σ	C_∞v
494	NaF⁺	sodium fluoride cation	²Σ	C_∞v
495	NaCl	Sodium Chloride	¹Σ	C_∞v
496	LiBr	Lithium Bromide	¹Σ	C_∞v
497	LiF⁺	lithium fluoride cation	²Π	C_∞v
498	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
499	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
500	TiCl	Titanium Monochloride	⁴Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

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

CHD₃

methane-d3

¹A₁

C_3v

110

SiH₂D₂

silane-d2

111

SiH₄

Silane

¹A₁

T_d

112

GeH₄

Germane

¹A₁

T_d

113

SiH₅⁺

Silane, protonated

114

Nitrogen atom

⁴S

K_h

115

Nitrogen atom

²D

K_h

116

N⁺

Nitrogen atom cation

³P

K_h

117

Phosphorus atom

⁴S

K_h

118

Vanadium atom

⁴F

K_h

119

V⁺

Vanadium atom cation

⁵D

K_h

120

Arsenic atomic

⁴S

K_h

121

As^-

Arsenic anion

³P

K_h

122

As⁺

Arsenic cation

³P

K_h

123

phosphorus monohydride

³Σ^-

C_∞v

124

AsH

Arsenic monohydride

³Σ

C_∞v

125

AsH

Arsenic monohydride

¹Σ

C_∞v

126

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

127

NH₂

Amino radical

²B₁

C_2v

128

NH₂⁺

Amino cation

³B₁

C_2v

129

NH₂⁺

Amino cation

¹A₁

C_2v

130

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

131

NH₃

Ammonia

¹A₁

C_3v

132

NH₃^-

Ammonia anion

²A₁

C_3v

133

NH₃⁺

ammonia cation

²A₂^"

D_3h

134

PH₃

Phosphine

¹A₁

C_3v

135

PH₃⁺

Phosphine cation

²A₁

C_3v

136

AsH₃

Arsine

¹A₁

C_3v

137

AsH₃⁺

Arsine cation

²A₁

C_3v

138

AsH₄⁺

Arsonium

139

NH₄

Ammonium radical

140

NH₄⁺

ammonium cation

¹A₁

T_d

141

PH₄

Phosphoranyl radical

142

PH₄⁺

phosphonium cation

143

Oxygen atom

³S

K_h

144

O⁺

Oxygen atom cation

⁴S

K_h

145

Sulfur atom

³P

K_h

146

Sulfur atom

147

S^-

Sulfur atom anion

²P

K_h

148

S⁺

Sulfur atom cation

⁴S

K_h

149

Selenium atom

³P

K_h

150

Se^-

Selenium atom anion

²P

K_h

151

Se⁺

Selenium atom cation

⁴S

K_h

152

Hydroxyl radical

²Π

C_∞v

153

OH^-

hydroxide anion

¹Σ

C_∞v

154

OH⁺

hydoxyl cation

³Σ

C_∞v

155

Mercapto radical

²Π

C_∞v

156

HS^-

mercapto anion

¹Σ

C_∞v

157

HS⁺

sulfur monohydride cation

³Σ

C_∞v

158

CrH

Chromium hydride

⁶Σ

C_∞v

159

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

160

HSe

Selenium monohydride

²Π

C_∞v

161

HSe^-

selenium monohydride anion

¹Σ

C_∞v

162

HSe⁺

selenium monohydride cation

³Σ

C_∞v

163

H₂O

Water

¹A₁

C_2v

164

H₂O^-

water anion

²A₁

C_2v

165

H₂O^-

water anion

²A^'

C_s

166

H₂O⁺

water cation

²B₁

C_2v

167

HDO

Water-d1

¹A₁

C_2v

168

H₂S

Hydrogen sulfide

¹A₁

C_2v

169

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

170

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

171

H₂Se

Hydrogen selenide

¹A₁

C_2v

172

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

173

H₃O⁺

hydronium cation

¹A₁

C_3v

174

H₃S⁺

Sulfonium cation

¹A₁

C_3v

175

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

176

Fluorine atom

²P

K_h

177

F^-

Fluorine atom anion

¹S

K_h

178

F⁺

Fluorine atom cation

³S

K_h

179

F⁺

Fluorine atom cation

¹D

K_h

180

Chlorine atom

²P

K_h

181

Cl^-

Chlorine atom anion

¹S

K_h

182

Cl⁺

Chlorine atom cation

³P

K_h

183

Cl⁺

Chlorine atom cation

¹D

K_h

184

Bromine atom

²P

K_h

185

Br^-

Bromine atom anion

¹S

K_h

186

Br⁺

Bromine atom cation

³P

K_h

187

Hydrogen fluoride

¹Σ

C_∞v

188

HF^-

hydrogen fluoride anion

²Σ

C_∞v

189

HF⁺

hydrogen fluoride cation

²Π

C_∞v

190

HCl

Hydrogen chloride

¹Σ

C_∞v

191

HCl^-

hydrogen chloride anion

²Σ

C_∞v

192

HCl⁺

hydrogen chloride cation

²Π

C_∞v

193

HBr

hydrogen bromide

¹Σ

C_∞v

194

HBr^-

hydrogen bromide anion

²Σ

C_∞v

195

HBr⁺

hydrogen bromide cation

²Π

C_∞v

196

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

197

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

198

Neon atom

¹S

K_h

199

Neon atom

200

Ne⁺

Neon atom cation

²P

K_h

201

Argon atom

¹S

K_h

202

Krypton atom

¹S

K_h

203

Kr⁺

Krypton cation

²P

K_h

204

HeLi⁺

Helium Lithium cation

205

NeH

neon hydrogen

²Σ

C_∞v

206

ArH⁺

Argon hydride cation

¹Σ

C_∞v

207

KrH⁺

Protonated Krypton

¹Σ

C_∞v

208

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

209

Li₂

Lithium diatomic

¹Σ_g

D_∞v

210

NaLi

lithium sodium

¹Σ

C_∞v

211

LiK

Lithium Potassium

¹Σ

C_∞v

212

Na₂

Sodium diatomic

¹Σ_g

D_∞h

213

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

214

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

215

NaK

Sodium Potassium

¹Σ

C_∞v

216

NaK⁺

Sodium Potassium diatomic cation

217

K₂

Potassium diatomic

¹Σ_g

D_∞h

218

LiBe

Lithium Beryllium

²Σ

C_∞v

219

LiMg

Lithium magnesium

²Σ

C_∞v

220

NaBe

Sodium Beryllium

²Σ

C_∞v

221

NaMg

Sodium Magnesium

²Σ

C_∞v

222

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

223

Be₂

Beryllium diatomic

³Π_g

D_∞h

224

BeMg

Beryllium Magnesium

¹Σ

C_∞v

225

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

226

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

227

LiB

Lithium boride

³Π

C_∞v

228

LiAl

Lithium Aluminum

229

NaAl

Sodium aluminum

¹Σ

C_∞v

230

BeB

Beryllium monoboride

²Π

C_∞v

231

B₂

Boron diatomic

³Σ_g

D_∞h

232

B₂

Boron diatomic

¹Σ_g

D_∞h

233

B₂

Boron diatomic

⁵Σ_u

D_∞h

234

B₂⁺

Boron diatomic cation

²Π

D_∞h

235

BAl

Boron Aluminum

³Σ

C_∞v

236

BGa

Boron Gallium

³Σ

C_∞v

237

AlGa

Aluminum Gallium

³Σ

C_∞v

238

AlGa

Aluminum Gallium

¹Σ

C_∞v

239

Ga₂

Gallium diatomic

³P_iu

240

HBBH

Diborane(2)

³Σ_G

D_∞h

241

LiBH₄

Lithium borohydride

¹A₁

C_3v

242

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

243

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

244

B₂H₆

Diborane

¹A_g

D_2h

245

B₂H₆⁺

Diborane cation

246

Al₂H₆

dialane

¹A_G

D_2h

247

Ga₂H₆

digallane

¹A_G

D_2h

248

LiC

Lithium Carbide

⁴Σ

C_∞v

249

BeC

Beryllium Carbide

³Σ^-

C_∞v

250

BeC

Beryllium Carbide

251

CaC

Calcium monocarbide

252

boron monocarbide

⁴Σ^-

C_∞v

253

AlC

Aluminum carbide

⁴Σ

C_∞v

254

BSi

Boron silicide

⁴Σ

C_∞v

255

BSi

Boron silicide

²Σ

C_∞v

256

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

257

C₂

Carbon diatomic

³Σ_g^-

258

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

259

SiC

silicon monocarbide

³Σ

C_∞v

260

SiC

silicon monocarbide

¹Σ

C_∞v

261

GeC

Germanium monocarbide

¹Σ

C_∞v

262

GeC

Germanium monocarbide

263

SiGe

Silicon Germanium

264

Ge₂

Germanium diatomic

³Σ_g

D_∞h

265

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

266

C₂H

Ethynyl radical

²Σ

C_∞v

267

C₂H^-

Ethynyl anion

¹Σ

C_∞v

268

C₂H₂

Acetylene

¹Σ_g

D_∞h

269

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

270

C₂H₂⁺

acetylene cation

271

CCH₂

vinylidene

³B₂

C_2v

272

H₂CC^-

vinylidene anion

273

HCCH^-

acetylene anion

274

HCCH^-

acetylene anion

275

Si₂H₂

disilyne

276

Si₂H₂

disilyne

277

Si₂H₂

disilyne

278

Si₂H₂

disilyne

279

CH₃Li

methyl lithium

¹A₁

C_3v

280

CH₂BH

methyleneborane

¹A₁

C_2v

281

C₂H₃

vinyl

²A^'

C_s

282

C₂H₃^-

vinyl anion

¹A^'

C_s

283

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

284

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

285

C₂H₄

Ethylene

¹A_g

D_2h

286

C₂H₄^-

Ethylene anion

²A_g

C_2h

287

C₂H₄⁺

Ethylene cation

²B₃

D₂

288

Si₂H₄

Disilene

289

Si₂H₄

Disilene

290

Si₂H₄

Disilene

291

CH₃BH₂

methylborane

¹A^'

C_s

292

C₂H₅

Ethyl radical

²A^'

C_s

293

C₂H₅^-

Ethyl anion

¹A^'

C_s

294

C₂H₆

Ethane

¹A_1g

D_3d

295

C₂H₆

Ethane

¹A₁^'

D_3h

296

C₂H₆⁺

ethane cation

²B_g

C_2h

297

C₂H₆⁺

ethane cation

²A_g

C_i

298

Si₂H₆

disilane

¹E_u

D_3d

299

C₂H₇⁺

Ethane, protonated

¹A

C₂

300

LiN

Lithium Nitride

³Σ

C_∞v

301

LiP

Lithium monophosphide

302

LiP

Lithium monophosphide

303

BeN

Beryllium mononitride

⁴Σ

C_∞v

304

BeN

Beryllium mononitride

²Π

C_∞v

305

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

306

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

307

MgN

Magnesium Nitride

308

MgN

Magnesium Nitride

309

Boron monophosphide

³Π

C_∞v

310

Boron monophosphide

¹Σ

C_∞v

311

AlP

Aluminum monophosphide

³Σ

C_∞v

312

AlP

Aluminum monophosphide

³Π

C_∞v

313

AlP

Aluminum monophosphide

¹Σ

C_∞v

314

GaN

Gallium mononitride

³Π

C_∞v

315

GaN

Gallium mononitride

¹Σ

C_∞v

316

GaP

Gallium monophosphide

³Σ

C_∞v

317

GaP

Gallium monophosphide

¹Σ

C_∞v

318

GaAs

Gallium arsenide

³Π

319

GaAs

Gallium arsenide

¹Σ

320

boron nitride

³Π

C_∞v

321

boron nitride

¹Σ

C_∞v

322

Cyano radical

²Σ

C_∞v

323

CN^-

cyanide anion

¹Σ

C_∞v

324

SiP

Silicon monophosphide

²Π

C_∞v

325

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

326

N₂

Nitrogen diatomic

327

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

328

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

329

Phosphorus mononitride

¹Σ

C_∞v

330

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

331

AsN

Arsenic mononitride

¹Σ

C_∞v

332

AsP

Arsenic monophosphide

¹Σ

C_∞v

333

HCN

Hydrogen cyanide

¹Σ

C_∞v

334

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

335

HNC⁺

hydrogen isocyanide cation

336

HCP⁺

Phosphaethyne cation

337

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

338

LiNH₂

lithium amide

339

HBNH

Boranimine

¹Σ

C_∞v

340

CNH₂

Aminomethylidyne radical

²B₂

C_2v

341

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

342

HCNH

methyleneazane

²A^'

CS cis

343

HCNH

methyleneazane

²A^'

CS trans

344

H₂NN

Isodiazene

345

N₂H₂

(E)-diazene

¹A_g

C_2h

346

N₂H₂

(Z)-Diazene

¹A₁

C_2v

347

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

348

CH₂NH

Methanimine

¹A^'

C_s

349

CH₂NH⁺

Methanimine cation

350

CHNH₂

aminomethylene

351

CHNH₂⁺

Aminocarbene cation

352

CH₂PH

Phosphaethene

¹A^'

C_s

353

BH₂NH₂

Boranamine

354

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

355

N₂H₄

Hydrazine

¹A

C₂

356

N₂H₄⁺

hydrazine cation

²A_G

C_2h

357

CH₃NH₂

methyl amine

¹A^'

C_s

358

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

359

SiH₃NH₂

Silane, amino

360

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

361

BH₃PH₃

borane phosphine

362

BH₃NH₃

borane ammonia

¹A₁

C_3v

363

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

364

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

365

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

366

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

367

N₂H₇⁺

ammonia ammonium dimer

368

LiO

lithium oxide

²Σ

C_∞v

369

LiS

Lithium monosulfide

²Π

C_∞v

370

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

371

NaO

sodium monoxide

²Σ

C_∞v

372

Potassium monoxide

²Σ

C_∞v

373

KO⁺

Potassium monoxide cation

³Σ

C_∞v

374

NaS

Sodium sulfide

²Π

C_∞v

375

LiSe

Lithium monoselenide

376

BeO

beryllium oxide

¹Σ

C_∞v

377

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

378

CaO

Calcium monoxide

¹Σ

C_∞v

379

CaS

Calcium sulfide

¹Σ

C_∞v

380

boron monoxide

²Σ

C_∞v

381

ScO

Scandium monoxide

²Σ

C_∞v

382

GaO

Gallium monoxide

²Σ

C_∞v

383

GaS

Gallium monosulfide

384

Carbon monoxide

¹Σ

C_∞v

385

Carbon monoxide

³Π

C_∞v

386

CO^-

carbon monoxide anion

²Π

C_∞v

387

CO⁺

carbon monoxide cation

²Σ

C_∞v

388

SiO

Silicon monoxide

¹Σ

C_∞v

389

SiS

silicon monosulfide

¹Σ

C_∞v

390

TiO

Titanium monoxide

³Δ

C_∞v

391

CSe

Carbon monoselenide

¹Σ

C_∞v

392

GeO

Germanium monoxide

¹Σ

C_∞v

393

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

394

GeS

Germanium monosulfide

¹Σ

C_∞v

395

SiSe

Silicon Monoselenide

396

SiSe⁺

Silicon Monoselenide cation

397

GeSe

Germanium monoselenide

398

Nitric oxide

²Π

C_∞v

399

NO^-

nitric oxide anion

³Σ

C_∞v

400

NO⁺

nitric oxide cation

¹Σ

C_∞v

401

Mononitrogen monosulfide

²Π

C_∞v

402

NS^-

nitrogen sulfide anion

³Σ

C_∞v

403

Phosphorus monoxide

²Π

C_∞v

404

phosphorus sulfide

²Σ

C_∞v

405

Vanadium monoxide

⁴Σ^-

406

NSe

Nitrogen monoselenide

²Π

C_∞v

407

AsS

Arsenic monosulfide

²Π

C_∞v

408

PSe

Phosphorus monoselenide

²Π

C_∞v

409

AsSe

Arsenic monoselenide

²Π

C_∞v

410

O₂

Oxygen diatomic

³Σ_g

D_∞h

411

O₂

Oxygen diatomic

¹Δ_g

D_∞h

412

O₂^-

oxygen diatomic anion

²Π

D_∞h

413

O₂^--

dioxygen dianion

414

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

415

Sulfur monoxide

³Σ

C_∞v

416

Sulfur monoxide

¹Σ

C_∞v

417

SO⁺

sulfur monoxide cation

²Π

C_∞v

418

S₂

Sulfur diatomic

³Σ_g

D_∞h

419

SeO

Selenium monoxide

³Σ

C_∞v

420

Se₂

Selenium diatomic

³Σ_g

D_∞h

421

LiOH

lithium hydroxide

¹Σ

C_∞v

422

KOH

Potassium hydroxide

¹Σ

C_∞v

423

BeOH

beryllium monohydroxide

²A^'

C_s

424

BeOH

beryllium monohydroxide

²Σ

C_∞v

425

HBO

Boron hydride oxide

¹Σ

C_∞v

426

HBS

hydrogen boron sulfide

¹Σ

C_∞v

427

COH

Hydroxymethylidyne

428

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

429

HCO

Formyl radical

²A^'

C_s

430

HCO^-

formyl anion

¹A^'

C_s

431

HCO⁺

Formyl cation

¹Σ

C_∞v

432

HNO

Nitrosyl hydride

¹A^'

C_s

433

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

434

NOH

Hydroxyimidogen

³A^"

C_s

435

NOH⁺

O-protonated nitric oxide

²A^'

C_s

436

HO₂

Hydroperoxy radical

²A^"

C_s

437

HO₂⁺

Hydroperoxy cation

³A^"

C_s

438

HSO⁺

Sulfur Monoxide, S-protonated

439

SOH

Sulfur Hydroxide

440

SOH⁺

Sulfur Monoxide, protonated

441

HS₂

Thiosulfeno radical

²A^"

C_s

442

H₂CO

Formaldehyde

¹A₁

C_2v

443

H₂CO^-

formaldehyde anion

²A^'

C_s

444

H₂CO^-

formaldehyde anion

445

H₂CO⁺

formaldehyde cation

²B₂

C_2v

446

HOCH

hydroxycarbene

¹A^'

CS trans

447

HOCH

hydroxycarbene

¹A^'

CS cis

448

H₂CS

Thioformaldehyde

¹A₁

C_2v

449

H₂CS^-

thioformaldehyde anion

450

H₂CS^-

thioformaldehyde anion

451

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

452

H₂CSe

Selenoformaldehyde

453

H₂NO

nitroxide

²B₁

C_2v

454

H₂NO

nitroxide

²A^'

C_s

455

H₂O₂

Hydrogen peroxide

¹A

C₂

456

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

457

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

458

H₂OO

water oxide

459

HOSH

hydrogen thioperoxide

460

H₂S₂

Disulfane

¹A

C₂

461

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

462

H₂Se₂

hydrogen diselenide

463

CH₂OH

Hydroxymethyl radical

²A

C₁

464

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

465

CH₃O^-

methoxy anion

¹A₁

C_3v

466

CH₃O⁺

Methoxy cation

³A₁

C_3v

467

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

468

NH₂OH

hydroxylamine

¹A^'

C_s

469

NH₂OH⁺

Hydroxylamine cation

470

NH₃O

Ammonia Oxide

¹A₁

C_3v

471

H₂POH

Phosphinous acid

¹A₁^'

CS trans

472

H₂POH

Phosphinous acid

¹A₁^'

CS cis

473

H₃PO

Phosphine oxide

¹A₁

C_3v

474

NH₂SH

Thiohydroxylamine

475

NH₂SH

Thiohydroxylamine

476

NH₃S

sulfidoazane

477

CH₃OH

Methyl alcohol

¹A^'

C_s

478

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

479

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

480

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

481

CH₃OH⁺

Methyl alcohol cation

²A

C₁

482

CH₃SH

Methanethiol

¹A^'

C_s

483

CH₃SH⁺

Methanethiol cation

²A^"

C_s

484

SiH₃OH

silanol

485

NH₂OH₂⁺

protonated hydroxylamine

486

NH₃OH⁺

N-protonated hydroxylamine

487

H₂OH₂O

water dimer

¹A^'

C_s

488

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

489

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

490

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

491

LiF

lithium fluoride

¹Σ

C_∞v

492

LiCl

lithium chloride

¹Σ

C_∞v

493

NaF

sodium fluoride

¹Σ

C_∞v

494

NaF⁺

sodium fluoride cation

²Σ

C_∞v

495

NaCl

Sodium Chloride

¹Σ

C_∞v

496

LiBr

Lithium Bromide

¹Σ

C_∞v

497

LiF⁺

lithium fluoride cation

²Π

C_∞v

498

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

499

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

500

TiCl

Titanium Monochloride

⁴Σ

C_∞v

501

ZnF

Zinc monofluoride

²Σ

C_∞v

502

CaBr

Calcium monobromide

503

Boron monofluoride

¹Σ

C_∞v

504

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

505

AlCl

Aluminum monochloride

¹Σ

C_∞v

506

ScF

Scandium monofluoride

¹Σ

C_∞v

507

BBr

Boron monobromide

¹Σ

C_∞v

508

GaF

Gallium monofluoride

¹Σ

C_∞v

509

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

510

AlBr

Aluminum monobromide

511

GaCl

Gallium monochloride

¹Σ_G

C_∞v

512

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

513

GaBr

Gallium monobromide

514

Fluoromethylidyne

²Π

C_∞v

515

SiF

silicon monofluoride

²Π

C_∞v

516

SiF^-

silicon monofluoride anion

³Σ

C_∞v

517

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

518

SiCl

Clorosilylidyne

²Π

C_∞v

519

CBr

Carbon monobromide

²Π

C_∞v

520

GeF

Germanium monofluoride

²Π

C_∞v

521

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

522

GeCl

Germanium monochloride

²Π

C_∞v

523

GeCl⁺

Germanium monochloride cation

524

SiBr

Silicon monobromide

²Π

C_∞v

525

SiBr⁺

Silicon monobromide cation

526

NCl

nitrogen monochloride

³Σ

C_∞v

527

AsF

Arsenic monofluoride

³Σ

C_∞v

528

AsF

Arsenic monofluoride

¹Δ

C_∞v

529

NBr

nitrogen monobromide

³Σ^-

C_∞v

530

AsCl

Arsenic monochloride

³Σ

C_∞v

531

PBr

Phosphorus monobromide

532

Oxygen monofluoride

²Π

C_∞v

533

ClO

Monochlorine monoxide

²Π

C_∞v

534

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

535

Monosulfur monofluoride

²Π

C_∞v

536

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

537

SCl

sulfur monochloride

²Π

C_∞v

538

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

539

BrO

Bromine monoxide

²Π

C_∞v

540

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

541

BrO⁺

Bromine monoxide cation

542

SeF

Selenium monofluoride

²Π

C_∞v

543

SBr

Sulfur monobromide radical

544

SBr⁺

Sulfur monobromide cation

545

SeCl

Selenium monochloride

²Π

C_∞v

546

SeBr

Selenium monobromide

547

BrCl

Bromine monochloride

¹Σ

C_∞v

548

F₂

Fluorine diatomic

¹Σ_g

D_∞h

549

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

550

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

551

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

552

ClF⁺

clorine monofluoride cation

²Π

C_∞v

553

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

554

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

555

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

556

BrF

Bromine monofluoride

¹Σ

C_∞v

557

Br₂

Bromine diatomic

¹Σ_g

D_∞h

558

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

559

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

560

HCF

Fluoromethylene

¹A^'

C_s

561

HCF

Fluoromethylene

³A^"

C_s

562

HCCl

Chloromethylene

¹A^'

C_s

563

HCCl

Chloromethylene

³A^"

C_s

564

HSiF

fluorosilylene

565

HSiCl

Chlorosilylene

566

HSiBr

monobromosilylene

567

CHBr

bromomethylene

¹A^'

C_s

568

CHBr

bromomethylene

³A^"

C_s

569

HOF

Hypofluorous acid

¹A^'

C_s

570

HOCl

hypochlorous acid

¹A^'

C_s

571

HOCl⁺

hypochlorous acid cation

572

HOBr

Hypobromous acid

¹A^'

C_s

573

HOBr⁺

Hypobromous acid cation

²A^"

C_s

574

F₂H⁺

Fluorine, protonated

¹A^'

C_s

575

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

576

ClFH⁺

Chlorine fluoride, F-protonated

577

FClH⁺

Chlorine fluoride, Cl-protonated

578

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

579

CH₂Br

bromomethyl radical

²A^'

C_s

580

CH₂Br

bromomethyl radical

581

CH₂F

fluoromethyl radical

²A

C_s

582

CH₂F⁺

fluoromethyl cation

583

CH₂Cl⁺

chloromethyl cation

584

CH₂Cl

chloromethyl radical

²A^'

C_s

585

CH₂Cl

chloromethyl radical

²B₁

C_2v

586

NH₂Cl

chloramine

¹A^'

C_s

587

CH₃F⁺

methyl fluoride cation

588

CD₃F

methylfluoride-d3

¹A₁

C_3v

589

CH₃F

Methyl fluoride

¹A₁

C_3v

590

CD₃Cl

methyl chloride d3

¹A₁

C_3v

591

CH₃Cl

Methyl chloride

¹A₁

C_3v

592

CH₃Cl⁺

Methyl chloride cation

593

SiH₃F

monofluorosilane

¹A₁

C_3v

594

SiH₃Cl

chlorosilane

¹A₁

C₁

595

CH₃Br

methyl bromide

¹A₁

C_3v

596

GeH₃F

monofluorogermane

597

GeH₃Cl

monochlorogermane

598

SiH₃Br

bromosilane

¹A₁

C_3v

599

NH₃Cl⁺

protonated monochloroammonia

600

CH₃ClH⁺

methyl chloride, protonated

601

NH₄Cl

Ammonium chloride

602

LiNe⁺

Lithium Neon cation

603

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

604

Ar₂

Argon diatomic

¹S_g

D_∞h

605

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

606

Li₃

Lithium trimer

²B₂

C_2v

607

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

608

C₃

carbon trimer

¹Σ_g

D_∞h

609

C₃

carbon trimer

¹A₁

C_2v

610

SiC₂

Silicon dicarbide

611

C₃H₃

cyclopropenyl radical

²A^'

C_s

612

C₃H₄

cyclopropene

¹A₁

C_2v

613

CH₂CCH₂

allene

¹A₁

D_2d

614

CH₃CCH

propyne

¹A^'

C_3v

615

C₃H₅

Allyl radical

²A₂

C_2v

616

C₃H₅

Allyl radical

²A^"

C_s

617

C₃H₅⁺

Allyl cation

¹A₁

C_2v

618

CH₃CHCH

1-propenyl radical

²A^'

C_s

619

C₃H₆

Cyclopropane

¹A₁^'

D_3h

620

CH₂CHCH₃

Propene

¹A^'

C_s

621

C₃H₇

n-Propyl radical

²A^"

C₁

622

C₃H₇⁺

cyclopropane, protonated

623

CH₃CHCH₃

Isopropyl radical

²A

C₂

624

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

625

C₃H₈

Propane

¹A₁

C_2v

626

Si₃H₈

trisilane

627

LiCN

lithium cyanide

¹Σ

C*V LiCN

628

LiCN

lithium cyanide

¹A^'

C_s

629

LiCN

lithium cyanide

¹Σ

C*V LiNC

630

NaCN

Sodium Cyanide

¹Σ

C_∞v

631

NaCN

Sodium Cyanide

¹A

C_s

632

NaCN

Sodium Cyanide

¹Σ

C_∞v

633

KCN

Potassium cyanide

¹Σ

C_∞v

634

KCN

Potassium cyanide

¹Σ

C_∞v

635

KCN

Potassium cyanide

¹A^'

C_s

636

ZnCN

Zinc monocyanide

²Σ

C_∞v

637

ZnNC

Zinc isocyanide

²Σ

C_∞v

638

AlCN

Aluminum monocyanide

639

AlNC

Aluminum isocyanide

640

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

641

CNN

Diazocarbene

642

NCN

Cyanoimidogen

³Σ_g

D_∞h

643

NCN

Cyanoimidogen

¹Σ_g

D_∞h

644

N₃

azide radical

²Π_g

D_∞h

645

N₃⁺

azide cation

³Σ_g

D_∞h

646

N₃⁺

azide cation

³Σ

C_∞v

647

HCCN

cyanomethylene

³A^"

C_s

648

HCCN

cyanomethylene

³Σ

C_∞v

649

HCCN

cyanomethylene

650

HN₃

hydrogen azide

¹A^'

C_s

651

HN₃⁺

Hydrazoic acid cation

652

HNCNH

diiminomethane

¹A

C₂

653

NH₂CN

cyanamide

¹A₁

C_2v

654

HNNNH⁺

1,2-Triazadienium

655

NH₂NN⁺

hydrazoic acid, protonated

656

CH₃CN

Acetonitrile

¹A₁

C_3v

657

CH₃CN^-

acetonitrile anion

²E

C_3v

658

CH₃CN^-

acetonitrile anion

²A^'

C_s

659

CHNCH₂

2H-Azirine

660

CHNHCH

1H-Azirine

661

H₂CCNH

Ethenimine

662

H₂CNCH

methyleneaminomethylene

663

HCCNH₂

Ethynamine

664

HCNCH₂⁺

2H-Azirine cation

665

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

666

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

667

NH₂CNH⁺

cyanamide, cn protonated

668

NH₃CN⁺

cyanamide, amine protonated

669

CH₂CHNH

vinylazine

²A^"

CS cis

670

CH₂CHNH

vinylazine

²A^"

CS trans

671

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

672

CH₃CHNH

ethanimine

¹A^'

CS NH down

673

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

674

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

675

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

676

CH₃CH₂NH₂

Ethylamine

677

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

678

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

679

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

680

Li₂O

dilithium oxide

¹Σ_g

D_∞h

681

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

682

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

683

Li₂S

dilithium sulfide

¹A₁

C_2v

684

Na₂O

disodium monoxide

¹Σ_g

Linear

685

Na₂O

disodium monoxide

¹A₁

C_2v

686

Na₂S

Sodium sulfide

687

Na₂S

Sodium sulfide

688

LiO₂

Lithium dioxide

689

NaO₂

Sodium superoxide

690

CCO

Dicarbon monoxide

³Σ

C_∞v

691

CCO

Dicarbon monoxide

¹Π

C_∞v

692

NCO

isocyanato radical

²Π

C_∞v

693

N₂O

Nitrous oxide

¹Σ

C_∞v

694

N₂O^-

Nitrous oxide anion

²A^'

C_s

695

NNS

Nitrogen sulfide

¹Σ

C_∞v

696

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

697

CO₂

Carbon dioxide

¹Σ_g

D_∞h

698

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

699

OCS

Carbonyl sulfide

¹Σ

C_∞v

700

CS₂

Carbon disulfide

¹Σ_g

D_∞h

701

CS₂^-

Carbon disulfide anion

²A₁

C_2v

702

TiO₂

Titanium dioxide

¹A₁

C_2v

703

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

704

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

705

OCSe

Carbonyl selenide

¹Σ

C_∞v

706

SCSe

Carbon sulfide selenide

707

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

708

CSe₂

Carbon diselenide

¹A₁

D_∞h

709

NO₂

Nitrogen dioxide

²A₁

C_2v

710

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

711

NSO

sulfinyl amidogen

712

SNO

Nitrogen oxide sulfide

713

AsO₂

Aresenic dioxide

²A₁

C_2v

714

O₃

Ozone

¹A₁

C_s

715

SO₂

Sulfur dioxide

¹A₁

C_2v

716

SSO

Disulfur monoxide

¹A^'

C_s

717

S₃

Sulfur trimer

¹A₁

C_2v

718

S₃

Sulfur trimer

719

S₃^-

Sulfur trimer anion

²B₁

C_2v

720

S₃⁺

Sulfur trimer cation

²B₂

C_2v

721

SeO₂

Selenium dioxide

¹A₁

C_2v

722

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

723

HCCO

ketenyl radical

²Π

C_∞v

724

HCCO

ketenyl radical

²A^"

C_s

725

HCNO

fulminic acid

¹Σ

C_∞v

726

HCNO

fulminic acid

¹A^'

C_s

727

HNCS

Isothiocyanic acid

728

HSCN

thiocyanic acid

¹A^'

C_s

729

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

730

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

731

HCOO

formate neutral radical

²A^'

C_s

732

HOCO

Hydrocarboxyl radical

¹A^'

cis

733

HOCO

Hydrocarboxyl radical

¹A^'

trans

734

O₃H⁺

protonated ozone

¹A^'

C_s

735

O₃H⁺

protonated ozone

736

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

737

C₂H₂O

Oxirene

¹A₁

C_2v

738

CH₂CO

Ketene

¹A₁

C_2v

739

CH₂CS

Thioketene

740

Be(OH)₂

Beryllium hydroxide

741

Be(OH)₂

Beryllium hydroxide

742

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

743

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

744

NH₂NO

Nitrosamide

¹A

C₁

745

H₂COO

Dioxymethyl radical

²A^'

C_s

746

H₂COO⁺

dioxymethyl cation

²A^'

C_s

747

HCOOH

Formic acid

¹A^'

C_s

748

HCOOH

Formic acid

749

H₂O₃

Hydrogen trioxide

¹A

C₂

750

HSSSH

trisulfane

¹A

C₂

751

HSSSH

trisulfane

¹A^'

C_s

752

NaOCH₃

Sodium methoxide

¹A₁

C_3v

753

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

754

BH₃CO

Borane carbonyl

¹A₁

C_3v

755

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

756

CH₂COH⁺

ketene, protonated

757

CH₂NOH

formaldoxime

¹A^'

C_s

758

CH₃NO

nitrosomethane

¹A^'

C_s

759

CHONH₂

formamide

¹A^'

Planar

760

CHONH₂

formamide

¹A

Non-Planar

761

CNOH₃

1,2-oxaziridine

¹A

C₁

762

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

763

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

764

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

765

CHSNH₂

thioformamide

766

NHCHSH

Methanimidothioic acid

767

C₂H₄O

Ethylene oxide

¹A₁

C_2v

768

C₂H₄O⁺

ethylene oxide cation

769

CH₃CHO

Acetaldehyde

¹A^'

C_s

770

CH₃CHO⁺

acetaldehyde cation

771

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

772

C₂H₄S

Thiirane

¹A₁

C_2v

773

CH₂CHSH

Ethenethiol

774

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

775

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

776

NH₂CHOH⁺

Formamide, O-protonated

777

CH₂(OH)₂

methanediol

¹A

C₂

778

CH₃SSH

Hydrogen methyl disulfide

779

HSCH₂SH

Methanedithiol

780

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

781

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

782

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

783

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

784

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

785

NH₂CH₂OH

aminomethanol

786

CH₃CH₂OH

Ethanol

¹A^'

C_s

787

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

788

CH₃CH₂SH

ethanethiol

¹A^'

C_s

789

CH₃CH₂SH

ethanethiol

¹A

C₁

790

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

791

CH₃SCH₃⁺

dimethyl sulfide cation

792

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

793

CuF₂

Copper difluoride

²Π_g

D_∞h

794

CNF

iso cyanogen fluoride

¹Σ

C_∞v

795

BrCN

Cyanogen bromide

¹Σ

C_∞v

796

FBO

Boron monofluoride monoxide

797

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

798

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

799

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

800

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

801

BeBr₂

Beryllium bromide

802

CaBr₂

Calcium dibromide

803

FCO

Carbonyl fluoride

²A^'

C_s

804

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

805

ClCO

carbonyl monochloride

²A^'

C_s

806

BF₂

Boron difluoride radical

²A₁

C_2v

807

FNO

Nitrosyl fluoride

¹A^'

C_s

808

ClNO

Nitrosyl chloride

¹A^'

C_s

809

FNS

Thionitrosyl fluoride

¹A^'

C_s

810

FSN

Thiazyl fluoride

¹A^'

C_s

811

OPCl

Phosphorus oxychloride

812

CF₂

Difluoromethylene

¹A₁

D_∞h

813

CFCl

chlorofluoromethylene

¹A^'

C_s

814

SiF₂

Silicon difluoride

¹A₁

C_2v

815

SiF₂

Silicon difluoride

³B₁

C_2v

816

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

817

GeF₂

Germanium difluoride

¹A₁

C_2v

818

GeCl₂

Germanium dichloride

¹A₁

C_2v

819

CBr₂

dibromomethylene

¹A₁

C_2v

820

CBr₂

dibromomethylene

³B₁

C_2v

821

FOO⁺

Fluorine dioxide cation

822

OClO

Chlorine dioxide

²B₁

D_∞h

823

OClO^-

Chlorine dioxide anion

¹A^'

C_s

824

ClSO

Sulfur chloride oxide

²A^"

C_s

825

BrOO

Bromine dioxide

826

OBrO

Bromine dioxide radical

²B₁

C_2v

827

PF₂

Phosphorus difluoride

828

PF₂⁺

Phosphorus difluoride cation

829

FClO

chlorosyl fluoride

¹A^'

C_s

830

ClOF

Chlorine hypofluorite

¹A^'

C_s

831

SF₂

sulfur difluoride

¹A₁

C_2v

832

SF₂^-

sulfur difluoride anion

²A^'

C_s

833

SF₂^-

sulfur difluoride anion

²Π

D_∞h

834

SCl₂

Sulfur dichloride

¹A₁

C_2v

835

SeF₂

Selenium difluoride

836

SeCl₂

Selenium Dichloride

837

SBr₂

Sulfur dibromide

838

SeBr₂

Selenium dibromide

839

F₃^-

trifluoride anion

¹Σ_g

D_∞h

840

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

841

Br₃^-

tribromide anion

842

SFCl

Sulfur chloride fluoride

843

HCCF

Fluoroacetylene

¹Σ

C_∞v

844

HCCCl

Chloroacetylene

¹Σ

C_∞v

845

HCCBr

bromoacetylene

¹Σ

C_∞v

846

HFCO⁺

formyl fluoride cation

²A^'

C_s

847

CHCl₂

dichloromethyl radical

²B₁

C_2v

848

CHCl₂

dichloromethyl radical

²A^'

C_s

849

CHF₂

difluoromethyl radical

²A

C_s

850

CHF₂⁺

difluoromethyl cation

851

CHFCl

Chlorofluoromethyl radical

852

CHFCl⁺

Chlorofluoromethyl cation

853

CHCl₂⁺

dichloromethyl cation

854

CHBr₂

dibromomethyl radical

855

NHF₂

difluoramine

856

NHCl₂

dichloroamine

857

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

858

SiH₂F₂

difluorosilane

859

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

860

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

861

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

862

CH₂Br₂

dibromomethane

¹A₁

C_2v

863

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

864

CH₃MgBr

Methyl Magnesium Bromide

865

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

866

CH₂FOH

fluoromethanol

867

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

868

CHClCH₃

1-chloroethyl radical

²A

C₁

869

C₂H₅Br

Ethyl bromide

¹A^'

C_s

870

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

871

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

872

C₄

Carbon tetramer

³Σ_g

D_∞h

873

C₄

Carbon tetramer

874

C₄H₂

Diacetylene

¹Σ_g

D_∞h

875

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

876

C₄H₄

cyclobutadiene

¹A_g

D_2h

877

C₄H₄

Tetrahedrane

878

C₄H₆

1-Methylcyclopropene

¹A

C₁

879

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

880

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

881

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

882

C₄H₈

methylcyclopropane

¹A^'

C_s

883

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

884

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

885

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

886

Li₃N

trilithium nitride

¹A^'

D_3h

887

Li₃N

trilithium nitride

¹A₁

C_3v

888

C₂N₂

Cyanogen

¹Σ_g

D_∞h

889

As₄

Arsenic tetramer

¹A₁

T_d

890

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

891

H₂CNCN

cyanamide, methylene

892

HNCCNH

Ethenediimine

893

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

894

CH₃N₃

methyl azide

¹A^'

C_s

895

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

896

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

897

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

898

C₂H₅CN

ethyl cyanide

¹A^'

C_s

899

CH₅N₃

Guanidine

¹A

C₁

900

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

901

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

902

H₂NCHCHNH₂

diaminoethylene

903

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

904

CH₆N₃⁺

guanidinium

¹A₁

D₃

905

CH₇N₃

triaminomethane

906

C₄H₈

cyclobutane

¹A₁

D_2d

907

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

908

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

909

N(SiH₃)₃

trisilylamine

910

(CH₃)₃NH⁺

protonated trimethyl amine

911

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

912

K₂O₂

dipotassium dioxide

913

C₃O

Tricarbon monoxide

¹Σ

C_∞v

914

ONNO

NO dimer

¹A_g

trans C2H

915

ONNO

NO dimer

¹A₁

cis C2V

916

S₂N₂

Disulfur dinitride

¹A_G

D_2h

917

CS₃^--

Carbonotrithioate

918

NO₃^-

nitrate anion

¹A₁^'

D_3h

919

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

920

SO₃

Sulfur trioxide

¹A₁^'

D_3h

921

SO₃^--

Sulfate dianion

922

SeO₃

selenium trioxide

¹A₁^'

D_3h

923

S₄

Sulfur tetramer

924

S₄

Sulfur tetramer

925

S₄

Sulfur tetramer

926

HNO₃

Nitric acid

¹A^'

C_s

927

NH₂NO₂

nitramide

¹A^'

C_s

928

C₃H₂O

Propadienal

929

C₃H₂O

Propadienal

930

C₂H₂O₂

Ethanedial

¹A_g

C_2h

931

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

932

H₂SO₃

Sulfurous acid

¹A^'

C_s

933

C₂H₃NO

Nitrosoethylene

934

CH₃NCO

methylisocyante

935

HOCH₂CN

cyanomethanol

936

CH₃NO₂

Methane, nitro-

¹A^'

C_s

937

NH₂COOH

Carbamic acid

¹A^'

C_s

938

NH₂COOH

Carbamic acid

¹A

C₁

939

H₃AlO₃

Aluminum hydroxide

940

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

941

CH₂CHCHO

Acrolein

¹A^'

C_s

942

CH₂CHCHO

Acrolein

943

NH₂CONH₂

Urea

¹A

C₂

944

NH₂CONH₂

Urea

¹A^'

C_s

945

NH₂CONH₂

Urea

¹A₁

C_2v

946

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

947

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

948

CH₃COCH₂

Acetonyl radical

²A^"

C_s

949

CH₂C(OH)NH₂

1-amino vinyl alchohol

950

CH₃C(OH)=NH

Ethaninidic acid

951

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

952

HCONHCH₃

N-methylformamide

¹A^'

CS cis

953

HCONHCH₃

N-methylformamide

¹A^'

CS trans

954

CH₃CSNH₂

Ethanethioamide

955

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

956

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

957

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

958

C₃H₅OH

Cyclopropanol

¹A

C₁

959

C₃H₆O

2-Propen-1-ol

¹A

C₁

960

C₃H₆O

Acetone enol

¹A^'

C_s

961

C₃H₆O

Oxetane

¹A₁

C_2v

962

C₃H₆O

Oxetane

¹A^'

C_s

963

CH₃CH₂CHO

Propanal

¹A^'

C_s

964

CH₃COCH₃

Acetone

¹A₁

C_2v

965

CH₃COCH₃^-

acetone anion

²A^'

C_s

966

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

967

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

968

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

969

C₃H₇OH

1-Propanol

970

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

971

Li₂F₂

Lithium fluoride dimer

972

FNO₂

Nitryl fluoride

¹A₁

C_2v

973

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

974

ClONO

chlorine nitrite

¹A^'

CS cis

975

CF₂O

Carbonic difluoride

¹A₁

C_2v

976

CF₂O⁺

Carbonic difluoride cation

977

Cl₂CS

Thiophosgene

¹A₁

C_2v

978

BF₃

Borane, trifluoro-

¹A^'

D_3h

979

BF₃⁺

boron trifluoride cation

²B₂

C_2v

980

BF₃⁺

boron trifluoride cation

981

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

982

BClF₂

Chlorodifluoroborane

983

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

984

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

985

BCl₃⁺

Boron Trichloride cation

986

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

987

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

988

BBr₃

Boron tribromide

¹A₁^'

D_3h

989

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

990

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

991

CF₂Cl

difluorochloromethyl radical

992

SiF₃

Silicon trifluoride radical

²A₁

C_3v

993

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

994

CFCl₂

dichlorofluoromethyl radical

995

CBr₃

tribromomethyl radical

996

FOOF

Perfluoroperoxide

¹A

C₂

997

ClO₂F

Chloryl fluoride

¹A^'

C_s

998

F₂SO

Thionyl Fluoride

¹A^'

C_s

999

ClOOCl

Dichlorine dioxide

¹A

C₂

1000

SSCl₂

Thiothionyl chloride

1001

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1002

NCl₃

nitrogen trichloride

¹A₁

C_3v

1003

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1004

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1005

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1006

SF₃

Sulfur trifluoride

²A^'

C_s

1007

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1008

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1009

HClO₃

Chloric Acid

¹A^'

C_s

1010

HClO₃

Chloric Acid

¹A

C₁

1011

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1012

SiHF₃

trifluorosilane

1013

CDCl₃

trichloromethane-d

¹A₁

C_3v

1014

CHCl₃

Chloroform

¹A₁

C_3v

1015

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1016

CHFClBr

fluorochlorobromomethane

¹A

C₁

1017

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1018

CHBr₂F

dibromofluoromethane

1019

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1020

AsF₃H⁺

Arsenic trifluoride, protonated

1021

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1022

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1023

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1024

CHBrCHBr

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

1025

CHBrCHBr

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

1026

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1027

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1028

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1029

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1030

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1031

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1032

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1033

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1034

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1035

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1036

CH₂CHCH₂F

Allyl Fluoride

1037

CH₂CHCH₂F

Allyl Fluoride

1038

CH₃CHCHF

trans-1-Fluoro-1-propene

1039

CH₂FCH₂OH

2-fluoroethanol

1040

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1041

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1042

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1043

CH₂FCH₂CH₃

1-Fluoropropane

1044

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1045

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1046

B₅H₉

pentaborane9

1047

C₅H₄

pentatetraene

1048

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1049

C₅H₆

Propellane

¹A₁

D_3h

1050

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1051

C₅H₈

1-pentyne

¹A^'

C_s

1052

C₅H₈

Bicyclo[1.1.1]pentane

1053

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1054

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1055

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1056

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1057

C₄H₄N

pyrrolide radical

²A₂

C_2v

1058

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1059

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1060

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1061

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1062

C₄H₅N

Pyrrole

¹A₁

C_2v

1063

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1064

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1065

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1066

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1067

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1068

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1069

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1070

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1071

B₂O₃

diboron trioxide

1072

B₂O₃

diboron trioxide

1073

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1074

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1075

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1076

HOONO₂

peroxy nitric acid

¹A

C₁

1077

HSO₄^-

bisulfate anion

¹A^'

C_s

1078

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1079

CHOCOOH

oxo acetic acid

¹A^'

C_s

1080

CHOOCHO

diformyl ether

1081

H₂SeO₄

Selenic acid

¹A

C₂

1082

C₃H₃NO

Isoxazole

¹A^'

C_s

1083

C₃H₃NO

Oxazole

¹A^'

C_s

1084

C₃H₃NS

Thiazole

1085

H₃PO₄

Phosphoric Acid

¹A

C₃

1086

C₄H₄O

Furan

¹A₁

C₂

1087

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1088

C₄H₄Se

selenophene

1089

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1090

HOCHCCHOH

allenediol

¹A

C₂

1091

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1092

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1093

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1094

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1095

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1096

CH₂CHSCHCH₂

Divinyl sulfide

1097

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1098

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1099

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1100

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1101

C₄H₁₀O

1-Butanol

¹A^'

C_s

1102

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1103

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1104

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1105

C₄H₉SH

1-Butanethiol

1106

ClONO₂

Chlorine nitrate

¹A^'

C_s

1107

BrONO₂

Bromine nitrate

¹A^'

C_s

1108

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1109

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1110

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1111

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1112

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1113

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1114

CCl₄

Carbon tetrachloride

¹A₁

T_d

1115

CBrCl₂F

bromodichlorofluoromethane

1116

CBr₂ClF

dibromochlorofluoromethane

1117

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1118

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1119

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1120

CBr₄

Carbon tetrabromide

¹A₁

T_d

1121

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1122

GeBr₄

Germanium tetrabromide

1123

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1124

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1125

SeF₄

Selenium tetrafluoride

1126

SCl₄

Sulfur tetrachloride

1127

HClO₄

perchloric acid

¹A

C_s

1128

CF₃OH

trifluoromethanol

¹A^'

C_s

1129

CH₂ClCCCl

1,3-dichloropropyne

1130

CHCl₂CCH

3,3-dichloropropyne

1131

CHCl₂CHO

dichloroacetaldehyde

1132

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1133

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1134

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1135

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1136

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1137

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1138

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1139

CH₂FCH₂CH₂F

1,3-difluoropropane

1140

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1141

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1142

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1143

C₂H₂N₂O

Furazan

1144

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1145

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1146

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1147

C₆H₅^-

phenyl anion

¹A₁

C_2v

1148

C₆H₆

Prismane

1149

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1150

C₆H₆

Benzene

¹A_1g

D_6h

1151

C₆H₆

Benzvalene

¹A₁

C_2v

1152

C₆H₆

Dewar Benzene

1153

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1154

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1155

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1156

C₆H₈

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

¹A^'

C_2h

1157

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1158

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1159

C₆H₁₂

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

¹A^'

C_s

1160

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1161

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1162

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1163

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1164

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1165

C₆H₁₂

hex-1-ene

¹A^'

C_s

1166

N₃P₃

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

1167

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1168

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1169

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1170

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1171

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1172

C₃H₂O₃

vinylene carbonate

1173

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1174

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1175

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1176

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1177

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1178

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1179

C₅H₆O

2H-Pyran

1180

C₅H₆O

2-methylfuran

¹A^'

C_s

1181

C₅H₆O

3-Methylfuran

¹A^'

C_s

1182

C₅H₆O

Pentadienal

1183

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1184

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1185

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1186

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1187

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1188

C₃H₇ONO

Propyl nitrite

¹A

C₁

1189

C₅H₈O

Cyclopentanone

¹A

C₂

1190

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1191

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1192

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1193

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1194

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1195

C₄F₂

difluorobutadiyne

1196

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1197

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1198

C₂ClF₃

Ethene, chlorotrifluoro-

1199

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1200

CFClCClF

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

¹A_G

C_2h

1201

CFClCFCl

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

¹A₁

C_2v

1202

C₂Br₄

tetrabromoethene

1203

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1204

SiF₅^-

silicon pentafluoride anion

1205

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1206

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1207

SF₅

Sulfur pentafluoride

²A₁

C_4v

1208

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1209

CHFClCHClF

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

¹A_G

C_i

1210

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1211

CHFClCHFCl

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

¹A

C₂

1212

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1213

CHCl₂CHCl₂

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

1214

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1215

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1216

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1217

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1218

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1219

C₄H₈O₂

Butanoic acid

¹A

C₁

1220

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1221

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1222

C₇H₁₄

cycloheptane

¹A

C₂

1223

CH(CN)₃

tricyanomethane

1224

HN=C=C(CN)₂

Dicyanoketenimine

1225

C₆H₁₅N

triethylamine

¹A

C₃

1226

C₅H₄O₂

furfural

¹A^'

OCCO cis

1227

C₅H₄O₂

furfural

¹A^'

OCCO trans

1228

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1229

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1230

C₅H₈O₂

Acetylacetone

¹A

C₂

1231

C₇H₁₀

Norbornene

1232

C₆H₁₂O

Oxepane

1233

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1234

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1235

F₂CCCF₂

tetrafluoroallene

1236

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1237

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1238

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1239

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1240

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1241

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1242

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1243

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1244

C₈H₆

Calicene

¹A₁

C_2v

1245

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1246

C₈H₆

Pentalene

¹A_g

C_2h

1247

C₈H₈

cubane

¹A_1G

O_h

1248

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1249

C₈H₁₆

cyclooctane

¹A₁

D_4d

1250

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1251

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1252

S₄N₄

Tetrasulfur tetranitride

1253

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1254

C₅H₉NO₂

Proline

¹A

C₁

1255

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1256

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1257

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1258

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1259

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1260

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1261

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1262

C₆H₄Cl₂

1,4-dichlorobenzene

1263

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1264

C₉H₈

Indene

¹A^'

C_s

1265

C₉H₈

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

¹A₁

D_2d

1266

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1267

C₉H₂₀

Nonane

¹A₁

C_2v

1268

C(CN)₄

tetracyanomethane

¹A₁

T_d

1269

C₅H₄N₄

purine

¹A

C_s

1270

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1271

CH₃COC₆H₅

acetophenone

¹A

C₁

1272

C₃Cl₃N₃

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

¹A₁^'

D_3h

1273

C₃F₆

hexafluoropropene

1274

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1275

C₈H₁₈O

1-Octanol

1276

C₁₀H₈

Azulene

¹A₁

C_2v

1277

C₁₀H₈

naphthalene

¹A_g

D_2h

1278

C₁₀H₁₀

bullvalene

1279

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1280

C₁₀H₂₂

Decane

¹A_G

C_2h

1281

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1282

C₄F₆

perfluorobutadiene

¹A

C₂

1283

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1284

C₁₂H₈

biphenylene

¹A_g

D_2h

1285

C₁₂H₁₀

Heptalene

¹A

C₂

1286

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1287

S₂F₁₀

disulphur decafluoride

1288

C₁₃H₁₀

Fluorene

1289

C₁₄H₁₄

Bibenzyl

¹A

C₂

1290

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1291

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1292

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1293

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1294

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	CH₄⁺	Methane cation	ch4+
59	SiH₄⁺	Silane cation	sih4+
60	SnH₄	Stannane	snh4
61	N^-	Nitrogen atom anion	n-
62	P^-	Phosphorus atom anion	p-
63	P⁺	Phosphorus atom cation	p+
64	Sb	Antimony atom	sb
65	NH	Imidogen	nh
66	NH^-	Imidogen anion	nh-
67	NH⁺	imidogen cation	nh+
68	PH^-	phosphorus monohydride anion	ph-
69	PH⁺	phosphorus monohydride cation	ph+
70	SbH	Antimony monohydride	sbh
71	ND₂	Amidogen-d2	nd2
72	NH₂^-	amino anion	nh2-
73	PH₂	Phosphino radical	ph2
74	PH₂^-	Phosphino anion	ph2-
75	PH₂⁺	Phosphino cation	ph2+
76	AsH₂	Arsenic dihydride	ash2
77	ND₃	Ammonia-d3	nd3
78	SbH₃	Stibine	sbh3
79	O^-	Oxygen atom anion	o-
80	Cr	Chromium atom	cr
81	Te	Tellurium atom	te
82	Te⁺	Tellurium atom cation	te+
83	DO	Hydroxyl-d	od
84	DS	Mercapto-d	ds
85	TeH	Telluryl radical	teh
86	D₂O	Deuterium oxide	d2o
87	D₂S	Hydrogen sulfide-d2	d2s
88	H₂Te	Hydrogen Telluride	h2te
89	Mn	Manganese atom	mn
90	I	Iodine atom	iodine
91	I^-	Iodine atom anion	iodine-
92	I⁺	Iodine atom cation	iodine+
93	DF	Hydrofluoric acid-d	df
94	DCl	Hydrochloric acid-d	dcl
95	HI	Hydrogen iodide	hi
96	HI⁺	Hydrogen iodide cation	hi+
97	H₂F⁺	dihydrogen fluoride cation	h2f+
98	H₂I⁺	Iodonium	h2i+
99	Ne^-	Neon atom anion	ne-
100	Ar^-	Argon atom anion	ar-
101	Ar⁺	Argon atom cation	ar+
102	Fe	Iron atom	fe
103	Xe	Xenon atom	xe
104	NeH⁺	neon hydrogen cation	neh+
105	XeH⁺	Xenon, protonated	xeh+
106	Co	Cobalt atom	cobalt
107	Ni	Nickel atom	ni
108	Li₂^-	lithium diatomic anion	li2-
109	NaLi^-	lithium sodium anion	lina-
110	NaLi⁺	lithium sodium cation	lina+
111	Cu₂	Copper diatomic	cu2
112	Be₂^-	Beryllium diatomic anion	be2-
113	Be₂⁺	Beryllium diatomic cation	be2+
114	Mg₂^-	magnesium diatomic anion	mg2-
115	Mg₂⁺	magnesium diatomic cation	mg2+
116	B₂^-	Boron diatomic anion	b2-
117	Al₂	Aluminum diatomic	al2
118	Al₂^-	aluminum diatomic anion	al2-
119	Al₂⁺	aluminum diatomic cation	al2+
120	BC^-	boron monocarbide anion	bc-
121	BC⁺	boron monocarbide cation	bc+
122	C₂^-	carbon diatomic anion	c2-
123	SiC^-	silicon monocarbide anion	sic-
124	SiC⁺	silicon monocarbide cation	sic+
125	Si₂	Silicon diatomic	si2
126	Si₂^-	silcon diatomic anion	si2-
127	Si₂⁺	silcon diatomic cation	si2+
128	C₂H⁺	Ethynyl cation	c2h+
129	ZnCH₂	Zinc methylene	znch2
130	CCH₂	vinylidene	vinylidene
131	CuCH₃	monomethyl copper	cuch3
132	ZnCH₃	Zinc monomethyl	znch3
133	CH₃CH	methylmethylene	ch3ch
134	CH₂SiH₂	silaethylene	ch2sih2
135	C₂H₅⁺	Ethyl cation	c2h5+
136	CH₃SiH₃	methyl silane	ch3sih3
137	GeH₃CH₃	methyl germane	geh3ch3
138	LiN⁺	Lithium Nitride cation	lin+
139	BeN^-	Beryllium mononitride anion	ben-
140	BN^-	boron nitride anion	bn-
141	AlN^-	aluminum mononitride anion	aln-
142	AlN⁺	aluminum mononitride cation	aln+
143	BN⁺	boron nitride cation	bn+
144	AlN	Aluminum nitride	aln
145	CN⁺	Cyano cation	cn+
146	CP	Carbon monophosphide	cp
147	CP^-	carbon monophosphide anion	cp-
148	CP⁺	carbon monophosphide cation	cp+
149	SiN	Silicon nitride	sin
150	SiN^-	silicon mononitride anion	sin-
151	SiN⁺	silicon mononitride cation	sin+
152	SiP^-	Silicon monophosphide anion	sip-
153	SiP⁺	Silicon monophosphide cation	sip+
154	TiN	Titanium mononitride	tin
155	PN^-	phosphorus nitride anion	pn-
156	PN⁺	phosphorus nitride cation	pn+
157	P₂^-	phosphorus diatomic anion	p2-
158	P₂⁺	phosphorus diatomic cation	p2+
159	SbN	Antimony nitride	sbn
160	As₂	Arsenic diatomic	as2
161	HNB	hydrogen nitrogen boron	hnb
162	HNC	hydrogen isocyanide	hnc
163	HCN^-	Hydrogen cyanide anion	hcn-
164	HCP	Phosphaethyne	hcp
165	NNH	Dinitrogen monohydride	nnh
166	HPO	Hydrogen phosphorus oxide	hpo
167	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
168	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
169	H₂CN⁺	hydrocyanonium cation	h2cn+
170	HCNH⁺	N-protonated HCN	hcnh+
171	P₂H₄	Diphosphine	p2h4
172	CH₃PH₂	Methyl phosphine	ch3ph2
173	CH₃NH₃⁺	protonated methylamine	ch3nh3+
174	LiO^-	lithium oxide anion	lio-
175	LiO⁺	lithium oxide cation	lio+
176	NaO^-	sodium oxide anion	nao-
177	NaO⁺	sodium oxide cation	nao+
178	CuO	Copper Monoxide	cuo
179	BeO^-	Beryllium monoxide anion	beo-
180	BeS	beryllium sulfide	bes
181	MgO	magnesium oxide	mgo
182	MgO^-	magnesium oxide anion	mgo-
183	MgO⁺	magnesium oxide cation	mgo+
184	MgS	magnesium sulfide	mgs
185	MgS^-	magnesium sulfide anion	mgs-
186	MgS⁺	magnesium sulfide cation	mgs+
187	ZnO	zinc monoxide	zno
188	ZnS	Zinc sulfide	zns
189	BeS^-	Beryllium monosulfide anion	bes-
190	BeS⁺	Beryllium monosulfide cation	bes+
191	BO^-	boron monoxide anion	bo-
192	AlO	Aluminum monoxide	alo
193	AlO^-	Aluminum monoxide anion	alo-
194	AlO⁺	aluminum monoxide cation	alo+
195	BS	boron sulfide	bs
196	BS^-	boron monosulfide anion	bs-
197	BS⁺	boron monosulfide cation	bs+
198	AlS	Aluminum sulfide	als
199	AlS^-	aluminum monosulfide anion	als-
200	AlS⁺	aluminum monosulfide cation	als+
201	BO⁺	boron monoxide cation	bo+
202	CS	carbon monosulfide	cs
203	CS^-	carbon monosulfide anion	cs-
204	CS⁺	carbon monosulfide cation	cs+
205	SiO^-	silicon monoxide anion	sio-
206	SiO⁺	silicon monoxide cation	sio+
207	SiS^-	silicon monosulfide anion	sis-
208	SiS⁺	silicon monosulfide cation	sis+
209	CSe^-	Carbon monoselenide anion	cse-
210	CSe⁺	Carbon monoselenide cation	cse+
211	NS⁺	nitrogen sulfide cation	ns+
212	PO^-	phosphorus monoxide anion	po-
213	PO⁺	phosphorus monoxide cation	po+
214	PS^-	phosphorus monosulfide anion	ps-
215	PS⁺	phosphorus monosulfide cation	ps+
216	AsO	Arsenic monoxide	aso
217	SO^-	sulfur monoxide anion	so-
218	S₂^-	sulfur diatomic anion	s2-
219	S₂⁺	sulfur diatomic cation	s2+
220	SeO^-	selenium monoxide anion	seo-
221	SeO⁺	selenium monoxide cation	seo+
222	SeS	Selenium monosulfide	ses
223	SeS^-	selenium monosulfide anion	ses-
224	SeS⁺	selenium monosulfide cation	ses+
225	TeO	Tellurium monoxide	teo
226	Se₂^-	selenium diatomic anion	se2-
227	Se₂⁺	selenium diatomic cation	se2+
228	Te₂	Tellurium diatomic	te2
229	NaOH	sodium hydroxide	naoh
230	MgOH	magnesium hydroxide	mgoh
231	CaOH	Calcium monohydroxide	caoh
232	HCS	Thioformyl radical	hcs
233	HCS^-	Thioformyl anion	hcs-
234	HCS⁺	Thioformyl cation	hcs+
235	HNO^-	Nitrosyl hydride anion	hno-
236	HNS	Sulfur imide	hns
237	HNS^-	Sulfur imide anion	hns-
238	HO₂^-	Hydroperoxy anion	ho2-
239	CH₃O	Methoxy radical	ch3o
240	CH₃S	thiomethoxy	ch3s
241	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
242	CH₃SeH	Methane selenol	ch3seh
243	H₂ONH₃	Water Ammonia Dimer	h2onh3
244	LiCl^-	lithium chloride anion	licl-
245	LiCl⁺	lithium chloride cation	licl+
246	NaF^-	sodium fluoride anion	naf-
247	KF	Potassium Fluoride	kf
248	NaCl^-	sodium chloride anion	nacl-
249	NaCl⁺	sodium chloride cation	nacl+
250	KCl	Potassium Chloride	kcl
251	CuF	Copper monofluoride	cuf
252	LiBr^-	lithium bromide anion	libr-
253	LiBr⁺	lithium bromide cation	libr+
254	CuCl	Copper monochloride	cucl
255	NaBr	Sodium Bromide	nabr
256	NaBr^-	sodium bromide anion	nabr-
257	NaBr⁺	sodium bromide cation	nabr+
258	KBr	Potassium Bromide	kbr
259	LiI	Lithium Iodide	lii
260	NaI	Sodium Iodide	nai
261	KI	Potassium Iodide	ki
262	LiF^-	lithium fluoride anion	lif-
263	BeF	Beryllium monofluoride	bef
264	BeF⁺	Beryllium monofluoride cation	bef+
265	BeCl	beryllium monochloride	becl
266	MgF	Magnesium monofluoride	mgf
267	MgF^-	magnesium fluoride anion	mgf-
268	CaF	Calcium monofluoride	caf
269	MgCl	magnesium monochloride	mgcl
270	MgCl^-	magnesium monochloride anion	mgcl-
271	MgCl⁺	magnesium monochloride cation	mgcl+
272	CaCl	calcium monochloride	cacl
273	ZnF^-	Zinc monofluoride anion	znf-
274	ZnF⁺	Zinc monofluoride cation	znf+
275	ZnCl	Zinc monochloride	zncl
276	BeCl^-	beryllium monochloride anion	becl-
277	BeCl⁺	beryllium monochloride cation	becl+
278	BF^-	Boron monofluoride anion	bf-
279	BF⁺	Boron monofluoride cation	bf+
280	AlF^-	Aluminum monofluoride anion	alf-
281	AlF⁺	Aluminum monofluoride cation	alf+
282	BCl	boron monochloride	bcl
283	BCl^-	boron monochloride anion	bcl-
284	BCl⁺	boron monochloride cation	bcl+
285	AlCl^-	aluminum monochloride anion	alcl-
286	AlCl⁺	aluminum monochloride cation	alcl+
287	AlI	Aluminum monoiodide	ali
288	CF^-	carbon monofluoride anion	cf-
289	CF⁺	carbon monofluoride cation	cf+
290	CCl	carbon monochloride	ccl
291	CCl^-	carbon monochloride anion	ccl-
292	CCl⁺	carbon monochloride cation	ccl+
293	SiCl^-	silicon monochloride anion	sicl-
294	SiCl⁺	silicon monochloride cation	sicl+
295	NF	nitrogen fluoride	nf
296	NF^-	nitrogen monofluorine anion	nf-
297	NF⁺	nitrogen monofluoirde cation	nf+
298	NCl^-	nitrogen monochloride anion	ncl-
299	NCl⁺	nitrogen monochloride cation	ncl+
300	PF	phosphorus monofluoride	pf
301	PF^-	phosphorus monofluoride anion	pf-
302	PF⁺	phosphorus monofluoride cation	pf+
303	PCl	phosphorus chloride	pcl
304	PCl^-	phosphorus monochloride anion	pcl-
305	PCl⁺	phosphorus monochloride cation	pcl+
306	SbF	Antimony monofluoride	sbf
307	SbCl	Antimony monochloride	sbcl
308	FO^-	flourine oxide anion	fo-
309	FO⁺	fluorine monoxide cation	fo+
310	ClO^-	chlorine monoxide anion	clo-
311	SF^-	sulfur monofluoride anion	sf-
312	SCl^-	sulfur monochloride anion	scl-
313	IO	Iodine monoxide	io
314	ClF^-	clorine monofluoride anion	clf-
315	BrF^-	bromine fluoride anion	brf-
316	BrF⁺	bromine fluoride cation	brf+
317	BrCl^-	bromine chloride anion	brcl-
318	BrCl⁺	bromine chloride cation	brcl+
319	IF	Iodine monofluoride	if
320	ICl	Iodine monochloride	icl
321	IBr	Iodine monobromide	ibr
322	I₂	Iodine diatomic	i2
323	I₂⁺	Iodine diatomic cation	i2+
324	DOCl	Hypochlorous acid-d	docl
325	HOI	Hypoiodous acid	hoi
326	FHF	Hydrogen difluoride	fhf
327	NH₂F	monofluoroamine	nh2f
328	H₂F₂	Hydrogen fluoride dimer	h2f2
329	CH₃I	methyl iodide	ch3i
330	SiH₃I	Silyl Iodide	sih3i
331	Ne₂	Neon diatomic	ne2
332	C₃⁺	carbon trimer cation	c3+
333	C₃H₃	Propargyl radical	propargyl
334	C₃H₃^-	Propargyl anion	c3h3-
335	C₃H₃⁺	cyclopropenyl cation	cpr+
336	C₃H₃⁺	Propargyl cation	c3h3+
337	Zn(CH₃)₂	dimethyl zinc	dmz
338	SiH₂(CH₃)₂	dimethylsilane	dms
339	CuCN	Copper cyanide	cucn
340	N₃^-	azide anion	n3-
341	HCNN	diazomethyl radical	hcnn
342	CH₂N₂	diazirine	ch2n2
343	CH₂NN	diazomethane	ch2nn
344	CH₃CN⁺	Acetonitrile cation	ch3cn+
345	CH₃NC	methyl isocyanide	ch3nc
346	NHCHNH₂	aminomethanimine	cn2h4
347	C₂H₅N	Aziridine	c2h5n
348	CH₂CHNH₂	aminoethene	aminoethene
349	CH₂NCH₃	N-methylmethanimine	nmm
350	NH₂BHNH₂	diaminoborane	nh2bhnh2
351	CH₃NHCH₃	Dimethylamine	ch3nhch3
352	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
353	CNO^-	fulminate	cno-
354	NCO^-	cyanate	nco-
355	SCN	thiocyanato radical	scn
356	SCN^-	thiocyanide anion	scn-
357	BO₂	Boron dioxide	bo2
358	BO₂^-	Boron dioxide anion	bo2-
359	BO₂⁺	Boron dioxide cation	bo2+
360	N₂O⁺	Nitrous oxide cation	n2o+
361	CO₂^-	Carbon dioxide anion	co2-
362	OCS⁺	Carbonyl sulfide cation	cos+
363	SiO₂	silicon dioxide	sio2
364	CS₂⁺	Carbon disulfide cation	cs2+
365	SCTe	Carbon sulfide Telluride	scte
366	NO₂^-	Nitrogen dioxide anion	no2-
367	PO₂	Phosphorus dioxide	po2
368	PO₂^-	Phosphorus dioxide anion	po2-
369	PO₂⁺	Phosphorus dioxide cation	po2+
370	O₃^-	Ozone anion	o3-
371	O₃⁺	Ozone cation	o3+
372	SO₂^-	Sulfur dioxide anion	so2-
373	SO₂⁺	Sulfur dioxide cation	so2+
374	TeO₂	Tellurium Dioxide	teo2
375	CS₂H⁺	Carbon disulfide, protonated	cs2h+
376	HNCO	Isocyanic acid	hnco
377	HOCN	cyanic acid	hocn
378	HCO₂^-	formate anion	hco2-
379	HNNO	nitrosoazane	hnno
380	HOCO⁺	Hydrocarboxyl cation	hoco+
381	HNO₂	Nitrous acid	hno2
382	HNO₂⁺	nitrous acid cation	hno2+
383	CH₂CO⁺	Ketene cation	ch2co+
384	HCCOH	ethynol	hccoh
385	CH₂O₂	Dioxirane	diox
386	CH₂CHO	Vinyloxy radical	ch2cho
387	CH₃CO	Acetyl radical	ch3co
388	CH₃CO^-	Acetyl anion	ch3co-
389	CH₃CO⁺	acetyl cation	ch3co+
390	CH₂OOH	CH2OOH radical	ch2ooh
391	CH₃OO	methylperoxy radical	ch3oo
392	CH₃OO^-	methylperoxy anion	ch3oo-
393	CH₃OO⁺	methylperoxy cation	ch3oo+
394	CH₂CHOH	ethenol	ch2choh
395	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
396	CH₃OOH	Methyl peroxide	ch3ooh
397	H₂OH₂CO	water formaldehyde dimer	h2oh2co
398	CH₃CH₂O	Ethoxy radical	ethoxy
399	CH₃OCH₂	methoxymethyl radical	ch3och2
400	CH₃OHH₂O	methanol water dimer	ch3ohh2o
401	H₂OCH₃OH	water methanol dimer	h2och3oh
402	ZnF₂	Zinc difluoride	znf2
403	FCN	Cyanogen fluoride	fcn
404	ClCN	chlorocyanogen	clcn
405	ICN	Cyanogen iodide	icn
406	MgCl₂	Magnesium dichloride	mgcl2
407	ZnCl₂	Zinc dichloride	zncl2
408	CaF₂	Calcium difluoride	caf2
409	BrNO	Nitrosyl bromide	brno
410	INO	Nitrosyl iodide	ino
411	CF₂^-	Difluoromethylene anion	cf2-
412	CF₂⁺	Difluoromethylene cation	cf2+
413	CCl₂	dichloromethylene	ccl2
414	CCl₂^-	dichloromethylene anion	ccl2-
415	CCl₂⁺	dichloromethylene cation	ccl2+
416	SiCl₂	Dichlorosilylene	sicl2
417	FOO	Dioxygen monofluoride radical	foo
418	ClOO	chloroperoxy radical	cloo
419	ClOO⁺	chloroperoxy cation	cloo+
420	OClO⁺	Chlorine dioxide cation	oclo+
421	ClS₂	Sulfur chloride	cls2
422	NF₂	Difluoroamino radical	nf2
423	NF₂⁺	Difluoroamino cation	nf2+
424	F₂O	Difluorine monoxide	f2o
425	SF₂⁺	sulfur difluoride cation	sf2+
426	Cl₂O	Dichlorine monoxide	cl2o
427	BrOCl	Bromine hypochlorite	brocl
428	BrOBr	Bromine oxide	brobr
429	I₃^-	triiodide	i3-
430	HCCF⁺	fluoroacetylene cation	hccf+
431	HFCO	formyl fluoride	hfco
432	COHCl	Formyl chloride	cohcl
433	COHBr	Formyl bromide	cohbr
434	BHF₂	Difluoroborane	bhf2
435	BHCl₂	Borane, dichloro-	bhcl2
436	HOClO	Chlorous acid	hoclo
437	CH₂FCl	fluorochloromethane	ch2fcl
438	CH₂FI	fluoroiodomethane	ch2fi
439	CH₂ClI	chloroiodomethane	ch2cli
440	CH₂BrI	bromoiodomethane	ch2bri
441	CH₂I₂	Diiodomethane	ch2i2
442	CH₂CHF⁺	fluoroethene cation	ch2chf+
443	C₂H₃Cl	Ethene, chloro-	ch2chcl
444	C₂H₃Br	vinyl bromide	c2h3br
445	C₂H₃I	Vinyl iodide	c2h3i
446	CH₃OCl	methyl hypochlorite	ch3ocl
447	C₂H₅F	fluoroethane	c2h5f
448	CH₃CH₂Cl	Ethyl chloride	c2h5cl
449	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
450	C₂H₅I	Ethyl iodide	c2h5i
451	XeF₂	Xenon difluoride	xef2
452	C₄⁺	Carbon tetramer cation	c4+
453	C₂H₃CCH	1-Buten-3-yne	c2h3cch
454	H₂CCCCH₂	Butatriene	h2cccch2
455	C₄H₆	Cyclobutene	c822355
456	C₄H₆	Methylenecyclopropane	c6142730
457	CH₂CCHCH₃	1,2-Butadiene	butad12
458	CH₃CCCH₃	2-Butyne	c503173
459	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
460	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
461	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
462	B(CH₃)₃	trimethylborane	bme3
463	Al(CH₃)₃	trimethyl aluminum	tma
464	C(CH₃)₃	Tert-butyl radical	tbutyl
465	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
466	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
467	CH₃CH(CH₃)CH₃	Isobutane	isobutane
468	SiH(CH₃)₃	trimethylsilane	trimsi
469	C₂N₂⁺	Cyanogen cation	c2n2+
470	P₄	Phosphorus tetramer	p4
471	HCCCN	Cyanoacetylene	hcccn
472	C₃H₃N	acrylonitrile	ch2chcn
473	C₃H₇N	Cyclopropylamine	cpram
474	C₃H₇N	Azetidine	azet
475	C₂H₈N₂	Ethylenediamine	ethdiam
476	CH₃NHNHCH₃	dimethyl hydrazine	dmh
477	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
478	N(CH₃)₃	Trimethylamine	trimeam
479	As(CH₃)₃	trimethyl arsine	tmas
480	Li₂O₂	dilithium dioxide	li2o2
481	B₂O₂	Diboron dioxide	b2o2
482	CO₃^--	carbonate	co3--
483	NO₃	Nitrogen trioxide	no3
484	SO₃^-	Sulfur trioxide anion	so3-
485	SO₃⁺	Sulfur trioxide cation	so3+
486	TeO₃	Tellurium trioxide	teo3
487	HCO₃^-	bicarbonate anion	hco3-
488	HSO₃	Hydroxysulfonyl radical	hso3
489	C₂H₂CO	cyclopropenone	c2h2co
490	HCCCHO	2-propynal	hcccho
491	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
492	H₂CO₃	Carbonic acid	h2co3
493	H₂CS₃	thiocarbonic acid	h2cs3
494	CH₃COO^-	acetate anion	ch3coo-
495	CH₃ONO	Methyl nitrite	ch3ono
496	H₃BO₃	Boric acid	h3bo3
497	C₃H₄O	2-Propyn-1-ol	c107197
498	C₃H₄O	allenol	c9000071
499	C₃H₄O	Cyclopropanone	cpone
500	C₃H₄O	Methylketene	c6004440

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-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Ne^-

Neon atom anion

ne-

100

Ar^-

Argon atom anion

ar-

101

Ar⁺

Argon atom cation

ar+

102

Iron atom

103

Xenon atom

104

NeH⁺

neon hydrogen cation

neh+

105

XeH⁺

Xenon, protonated

xeh+

106

Cobalt atom

cobalt

107

Nickel atom

108

Li₂^-

lithium diatomic anion

li2-

109

NaLi^-

lithium sodium anion

lina-

110

NaLi⁺

lithium sodium cation

lina+

111

Cu₂

Copper diatomic

cu2

112

Be₂^-

Beryllium diatomic anion

be2-

113

Be₂⁺

Beryllium diatomic cation

be2+

114

Mg₂^-

magnesium diatomic anion

mg2-

115

Mg₂⁺

magnesium diatomic cation

mg2+

116

B₂^-

Boron diatomic anion

b2-

117

Al₂

Aluminum diatomic

al2

118

Al₂^-

aluminum diatomic anion

al2-

119

Al₂⁺

aluminum diatomic cation

al2+

120

BC^-

boron monocarbide anion

bc-

121

BC⁺

boron monocarbide cation

bc+

122

C₂^-

carbon diatomic anion

c2-

123

SiC^-

silicon monocarbide anion

sic-

124

SiC⁺

silicon monocarbide cation

sic+

125

Si₂

Silicon diatomic

si2

126

Si₂^-

silcon diatomic anion

si2-

127

Si₂⁺

silcon diatomic cation

si2+

128

C₂H⁺

Ethynyl cation

c2h+

129

ZnCH₂

Zinc methylene

znch2

130

CCH₂

vinylidene

131

CuCH₃

monomethyl copper

cuch3

132

ZnCH₃

Zinc monomethyl

znch3

133

CH₃CH

methylmethylene

ch3ch

134

CH₂SiH₂

silaethylene

ch2sih2

135

C₂H₅⁺

Ethyl cation

c2h5+

136

CH₃SiH₃

methyl silane

ch3sih3

137

GeH₃CH₃

methyl germane

geh3ch3

138

LiN⁺

Lithium Nitride cation

lin+

139

BeN^-

Beryllium mononitride anion

ben-

140

BN^-

boron nitride anion

bn-

141

AlN^-

aluminum mononitride anion

aln-

142

AlN⁺

aluminum mononitride cation

aln+

143

BN⁺

boron nitride cation

bn+

144

AlN

Aluminum nitride

aln

145

CN⁺

Cyano cation

cn+

146

Carbon monophosphide

147

CP^-

carbon monophosphide anion

cp-

148

CP⁺

carbon monophosphide cation

cp+

149

SiN

Silicon nitride

sin

150

SiN^-

silicon mononitride anion

sin-

151

SiN⁺

silicon mononitride cation

sin+

152

SiP^-

Silicon monophosphide anion

sip-

153

SiP⁺

Silicon monophosphide cation

sip+

154

TiN

Titanium mononitride

tin

155

PN^-

phosphorus nitride anion

pn-

156

PN⁺

phosphorus nitride cation

pn+

157

P₂^-

phosphorus diatomic anion

p2-

158

P₂⁺

phosphorus diatomic cation

p2+

159

SbN

Antimony nitride

sbn

160

As₂

Arsenic diatomic

as2

161

HNB

hydrogen nitrogen boron

hnb

162

HNC

hydrogen isocyanide

hnc

163

HCN^-

Hydrogen cyanide anion

hcn-

164

HCP

Phosphaethyne

hcp

165

NNH

Dinitrogen monohydride

nnh

166

HPO

Hydrogen phosphorus oxide

hpo

167

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

168

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

169

H₂CN⁺

hydrocyanonium cation

h2cn+

170

HCNH⁺

N-protonated HCN

hcnh+

171

P₂H₄

Diphosphine

p2h4

172

CH₃PH₂

Methyl phosphine

ch3ph2

173

CH₃NH₃⁺

protonated methylamine

ch3nh3+

174

LiO^-

lithium oxide anion

lio-

175

LiO⁺

lithium oxide cation

lio+

176

NaO^-

sodium oxide anion

nao-

177

NaO⁺

sodium oxide cation

nao+

178

CuO

Copper Monoxide

cuo

179

BeO^-

Beryllium monoxide anion

beo-

180

BeS

beryllium sulfide

bes

181

MgO

magnesium oxide

mgo

182

MgO^-

magnesium oxide anion

mgo-

183

MgO⁺

magnesium oxide cation

mgo+

184

MgS

magnesium sulfide

mgs

185

MgS^-

magnesium sulfide anion

mgs-

186

MgS⁺

magnesium sulfide cation

mgs+

187

ZnO

zinc monoxide

zno

188

ZnS

Zinc sulfide

zns

189

BeS^-

Beryllium monosulfide anion

bes-

190

BeS⁺

Beryllium monosulfide cation

bes+

191

BO^-

boron monoxide anion

bo-

192

AlO

Aluminum monoxide

alo

193

AlO^-

Aluminum monoxide anion

alo-

194

AlO⁺

aluminum monoxide cation

alo+

195

boron sulfide

196

BS^-

boron monosulfide anion

bs-

197

BS⁺

boron monosulfide cation

bs+

198

AlS

Aluminum sulfide

als

199

AlS^-

aluminum monosulfide anion

als-

200

AlS⁺

aluminum monosulfide cation

als+

201

BO⁺

boron monoxide cation

bo+

202

carbon monosulfide

203

CS^-

carbon monosulfide anion

cs-

204

CS⁺

carbon monosulfide cation

cs+

205

SiO^-

silicon monoxide anion

sio-

206

SiO⁺

silicon monoxide cation

sio+

207

SiS^-

silicon monosulfide anion

sis-

208

SiS⁺

silicon monosulfide cation

sis+

209

CSe^-

Carbon monoselenide anion

cse-

210

CSe⁺

Carbon monoselenide cation

cse+

211

NS⁺

nitrogen sulfide cation

ns+

212

PO^-

phosphorus monoxide anion

po-

213

PO⁺

phosphorus monoxide cation

po+

214

PS^-

phosphorus monosulfide anion

ps-

215

PS⁺

phosphorus monosulfide cation

ps+

216

AsO

Arsenic monoxide

aso

217

SO^-

sulfur monoxide anion

so-

218

S₂^-

sulfur diatomic anion

s2-

219

S₂⁺

sulfur diatomic cation

s2+

220

SeO^-

selenium monoxide anion

seo-

221

SeO⁺

selenium monoxide cation

seo+

222

SeS

Selenium monosulfide

ses

223

SeS^-

selenium monosulfide anion

ses-

224

SeS⁺

selenium monosulfide cation

ses+

225

TeO

Tellurium monoxide

teo

226

Se₂^-

selenium diatomic anion

se2-

227

Se₂⁺

selenium diatomic cation

se2+

228

Te₂

Tellurium diatomic

te2

229

NaOH

sodium hydroxide

naoh

230

MgOH

magnesium hydroxide

mgoh

231

CaOH

Calcium monohydroxide

caoh

232

HCS

Thioformyl radical

hcs

233

HCS^-

Thioformyl anion

hcs-

234

HCS⁺

Thioformyl cation

hcs+

235

HNO^-

Nitrosyl hydride anion

hno-

236

HNS

Sulfur imide

hns

237

HNS^-

Sulfur imide anion

hns-

238

HO₂^-

Hydroperoxy anion

ho2-

239

CH₃O

Methoxy radical

ch3o

240

CH₃S

thiomethoxy

ch3s

241

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

242

CH₃SeH

Methane selenol

ch3seh

243

H₂ONH₃

Water Ammonia Dimer

h2onh3

244

LiCl^-

lithium chloride anion

licl-

245

LiCl⁺

lithium chloride cation

licl+

246

NaF^-

sodium fluoride anion

naf-

247

Potassium Fluoride

248

NaCl^-

sodium chloride anion

nacl-

249

NaCl⁺

sodium chloride cation

nacl+

250

KCl

Potassium Chloride

kcl

251

CuF

Copper monofluoride

cuf

252

LiBr^-

lithium bromide anion

libr-

253

LiBr⁺

lithium bromide cation

libr+

254

CuCl

Copper monochloride

cucl

255

NaBr

Sodium Bromide

nabr

256

NaBr^-

sodium bromide anion

nabr-

257

NaBr⁺

sodium bromide cation

nabr+

258

KBr

Potassium Bromide

kbr

259

LiI

Lithium Iodide

lii

260

NaI

Sodium Iodide

nai

261

Potassium Iodide

262

LiF^-

lithium fluoride anion

lif-

263

BeF

Beryllium monofluoride

bef

264

BeF⁺

Beryllium monofluoride cation

bef+

265

BeCl

beryllium monochloride

becl

266

MgF

Magnesium monofluoride

mgf

267

MgF^-

magnesium fluoride anion

mgf-

268

CaF

Calcium monofluoride

caf

269

MgCl

magnesium monochloride

mgcl

270

MgCl^-

magnesium monochloride anion

mgcl-

271

MgCl⁺

magnesium monochloride cation

mgcl+

272

CaCl

calcium monochloride

cacl

273

ZnF^-

Zinc monofluoride anion

znf-

274

ZnF⁺

Zinc monofluoride cation

znf+

275

ZnCl

Zinc monochloride

zncl

276

BeCl^-

beryllium monochloride anion

becl-

277

BeCl⁺

beryllium monochloride cation

becl+

278

BF^-

Boron monofluoride anion

bf-

279

BF⁺

Boron monofluoride cation

bf+

280

AlF^-

Aluminum monofluoride anion

alf-

281

AlF⁺

Aluminum monofluoride cation

alf+

282

BCl

boron monochloride

bcl

283

BCl^-

boron monochloride anion

bcl-

284

BCl⁺

boron monochloride cation

bcl+

285

AlCl^-

aluminum monochloride anion

alcl-

286

AlCl⁺

aluminum monochloride cation

alcl+

287

AlI

Aluminum monoiodide

ali

288

CF^-

carbon monofluoride anion

cf-

289

CF⁺

carbon monofluoride cation

cf+

290

CCl

carbon monochloride

ccl

291

CCl^-

carbon monochloride anion

ccl-

292

CCl⁺

carbon monochloride cation

ccl+

293

SiCl^-

silicon monochloride anion

sicl-

294

SiCl⁺

silicon monochloride cation

sicl+

295

nitrogen fluoride

296

NF^-

nitrogen monofluorine anion

nf-

297

NF⁺

nitrogen monofluoirde cation

nf+

298

NCl^-

nitrogen monochloride anion

ncl-

299

NCl⁺

nitrogen monochloride cation

ncl+

300

phosphorus monofluoride

301

PF^-

phosphorus monofluoride anion

pf-

302

PF⁺

phosphorus monofluoride cation

pf+

303

PCl

phosphorus chloride

pcl

304

PCl^-

phosphorus monochloride anion

pcl-

305

PCl⁺

phosphorus monochloride cation

pcl+

306

SbF

Antimony monofluoride

sbf

307

SbCl

Antimony monochloride

sbcl

308

FO^-

flourine oxide anion

fo-

309

FO⁺

fluorine monoxide cation

fo+

310

ClO^-

chlorine monoxide anion

clo-

311

SF^-

sulfur monofluoride anion

sf-

312

SCl^-

sulfur monochloride anion

scl-

313

Iodine monoxide

314

ClF^-

clorine monofluoride anion

clf-

315

BrF^-

bromine fluoride anion

brf-

316

BrF⁺

bromine fluoride cation

brf+

317

BrCl^-

bromine chloride anion

brcl-

318

BrCl⁺

bromine chloride cation

brcl+

319

Iodine monofluoride

320

ICl

Iodine monochloride

icl

321

IBr

Iodine monobromide

ibr

322

I₂

Iodine diatomic

323

I₂⁺

Iodine diatomic cation

i2+

324

DOCl

Hypochlorous acid-d

docl

325

HOI

Hypoiodous acid

hoi

326

FHF

Hydrogen difluoride

fhf

327

NH₂F

monofluoroamine

nh2f

328

H₂F₂

Hydrogen fluoride dimer

h2f2

329

CH₃I

methyl iodide

ch3i

330

SiH₃I

Silyl Iodide

sih3i

331

Ne₂

Neon diatomic

ne2

332

C₃⁺

carbon trimer cation

c3+

333

C₃H₃

Propargyl radical

propargyl

334

C₃H₃^-

Propargyl anion

c3h3-

335

C₃H₃⁺

cyclopropenyl cation

cpr+

336

C₃H₃⁺

Propargyl cation

c3h3+

337

Zn(CH₃)₂

dimethyl zinc

dmz

338

SiH₂(CH₃)₂

dimethylsilane

dms

339

CuCN

Copper cyanide

cucn

340

N₃^-

azide anion

n3-

341

HCNN

diazomethyl radical

hcnn

342

CH₂N₂

diazirine

ch2n2

343

CH₂NN

diazomethane

ch2nn

344

CH₃CN⁺

Acetonitrile cation

ch3cn+

345

CH₃NC

methyl isocyanide

ch3nc

346

NHCHNH₂

aminomethanimine

cn2h4

347

C₂H₅N

Aziridine

c2h5n

348

CH₂CHNH₂

aminoethene

349

CH₂NCH₃

N-methylmethanimine

nmm

350

NH₂BHNH₂

diaminoborane

nh2bhnh2

351

CH₃NHCH₃

Dimethylamine

ch3nhch3

352

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

353

CNO^-

fulminate

cno-

354

NCO^-

cyanate

nco-

355

SCN

thiocyanato radical

scn

356

SCN^-

thiocyanide anion

scn-

357

BO₂

Boron dioxide

bo2

358

BO₂^-

Boron dioxide anion

bo2-

359

BO₂⁺

Boron dioxide cation

bo2+

360

N₂O⁺

Nitrous oxide cation

n2o+

361

CO₂^-

Carbon dioxide anion

co2-

362

OCS⁺

Carbonyl sulfide cation

cos+

363

SiO₂

silicon dioxide

sio2

364

CS₂⁺

Carbon disulfide cation

cs2+

365

SCTe

Carbon sulfide Telluride

scte

366

NO₂^-

Nitrogen dioxide anion

no2-

367

PO₂

Phosphorus dioxide

po2

368

PO₂^-

Phosphorus dioxide anion

po2-

369

PO₂⁺

Phosphorus dioxide cation

po2+

370

O₃^-

Ozone anion

o3-

371

O₃⁺

Ozone cation

o3+

372

SO₂^-

Sulfur dioxide anion

so2-

373

SO₂⁺

Sulfur dioxide cation

so2+

374

TeO₂

Tellurium Dioxide

teo2

375

CS₂H⁺

Carbon disulfide, protonated

cs2h+

376

HNCO

Isocyanic acid

hnco

377

HOCN

cyanic acid

hocn

378

HCO₂^-

formate anion

hco2-

379

HNNO

nitrosoazane

hnno

380

HOCO⁺

Hydrocarboxyl cation

hoco+

381

HNO₂

Nitrous acid

hno2

382

HNO₂⁺

nitrous acid cation

hno2+

383

CH₂CO⁺

Ketene cation

ch2co+

384

HCCOH

ethynol

hccoh

385

CH₂O₂

Dioxirane

diox

386

CH₂CHO

Vinyloxy radical

ch2cho

387

CH₃CO

Acetyl radical

ch3co

388

CH₃CO^-

Acetyl anion

ch3co-

389

CH₃CO⁺

acetyl cation

ch3co+

390

CH₂OOH

CH2OOH radical

ch2ooh

391

CH₃OO

methylperoxy radical

ch3oo

392

CH₃OO^-

methylperoxy anion

ch3oo-

393

CH₃OO⁺

methylperoxy cation

ch3oo+

394

CH₂CHOH

ethenol

ch2choh

395

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

396

CH₃OOH

Methyl peroxide

ch3ooh

397

H₂OH₂CO

water formaldehyde dimer

h2oh2co

398

CH₃CH₂O

Ethoxy radical

ethoxy

399

CH₃OCH₂

methoxymethyl radical

ch3och2

400

CH₃OHH₂O

methanol water dimer

ch3ohh2o

401

H₂OCH₃OH

water methanol dimer

h2och3oh

402

ZnF₂

Zinc difluoride

znf2

403

FCN

Cyanogen fluoride

fcn

404

ClCN

chlorocyanogen

clcn

405

ICN

Cyanogen iodide

icn

406

MgCl₂

Magnesium dichloride

mgcl2

407

ZnCl₂

Zinc dichloride

zncl2

408

CaF₂

Calcium difluoride

caf2

409

BrNO

Nitrosyl bromide

brno

410

INO

Nitrosyl iodide

ino

411

CF₂^-

Difluoromethylene anion

cf2-

412

CF₂⁺

Difluoromethylene cation

cf2+

413

CCl₂

dichloromethylene

ccl2

414

CCl₂^-

dichloromethylene anion

ccl2-

415

CCl₂⁺

dichloromethylene cation

ccl2+

416

SiCl₂

Dichlorosilylene

sicl2

417

FOO

Dioxygen monofluoride radical

foo

418

ClOO

chloroperoxy radical

cloo

419

ClOO⁺

chloroperoxy cation

cloo+

420

OClO⁺

Chlorine dioxide cation

oclo+

421

ClS₂

Sulfur chloride

cls2

422

NF₂

Difluoroamino radical

nf2

423

NF₂⁺

Difluoroamino cation

nf2+

424

F₂O

Difluorine monoxide

f2o

425

SF₂⁺

sulfur difluoride cation

sf2+

426

Cl₂O

Dichlorine monoxide

cl2o

427

BrOCl

Bromine hypochlorite

brocl

428

BrOBr

Bromine oxide

brobr

429

I₃^-

triiodide

i3-

430

HCCF⁺

fluoroacetylene cation

hccf+

431

HFCO

formyl fluoride

hfco

432

COHCl

Formyl chloride

cohcl

433

COHBr

Formyl bromide

cohbr

434

BHF₂

Difluoroborane

bhf2

435

BHCl₂

Borane, dichloro-

bhcl2

436

HOClO

Chlorous acid

hoclo

437

CH₂FCl

fluorochloromethane

ch2fcl

438

CH₂FI

fluoroiodomethane

ch2fi

439

CH₂ClI

chloroiodomethane

ch2cli

440

CH₂BrI

bromoiodomethane

ch2bri

441

CH₂I₂

Diiodomethane

ch2i2

442

CH₂CHF⁺

fluoroethene cation

ch2chf+

443

C₂H₃Cl

Ethene, chloro-

ch2chcl

444

C₂H₃Br

vinyl bromide

c2h3br

445

C₂H₃I

Vinyl iodide

c2h3i

446

CH₃OCl

methyl hypochlorite

ch3ocl

447

C₂H₅F

fluoroethane

c2h5f

448

CH₃CH₂Cl

Ethyl chloride

c2h5cl

449

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

450

C₂H₅I

Ethyl iodide

c2h5i

451

XeF₂

Xenon difluoride

xef2

452

C₄⁺

Carbon tetramer cation

c4+

453

C₂H₃CCH

1-Buten-3-yne

c2h3cch

454

H₂CCCCH₂

Butatriene

h2cccch2

455

C₄H₆

Cyclobutene

c822355

456

C₄H₆

Methylenecyclopropane

c6142730

457

CH₂CCHCH₃

1,2-Butadiene

butad12

458

CH₃CCCH₃

2-Butyne

c503173

459

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

460

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

461

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

462

B(CH₃)₃

trimethylborane

bme3

463

Al(CH₃)₃

trimethyl aluminum

tma

464

C(CH₃)₃

Tert-butyl radical

tbutyl

465

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

466

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

467

CH₃CH(CH₃)CH₃

Isobutane

isobutane

468

SiH(CH₃)₃

trimethylsilane

trimsi

469

C₂N₂⁺

Cyanogen cation

c2n2+

470

P₄

Phosphorus tetramer

471

HCCCN

Cyanoacetylene

hcccn

472

C₃H₃N

acrylonitrile

ch2chcn

473

C₃H₇N

Cyclopropylamine

cpram

474

C₃H₇N

Azetidine

azet

475

C₂H₈N₂

Ethylenediamine

ethdiam

476

CH₃NHNHCH₃

dimethyl hydrazine

dmh

477

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

478

N(CH₃)₃

Trimethylamine

trimeam

479

As(CH₃)₃

trimethyl arsine

tmas

480

Li₂O₂

dilithium dioxide

li2o2

481

B₂O₂

Diboron dioxide

b2o2

482

CO₃^--

carbonate

co3--

483

NO₃

Nitrogen trioxide

no3

484

SO₃^-

Sulfur trioxide anion

so3-

485

SO₃⁺

Sulfur trioxide cation

so3+

486

TeO₃

Tellurium trioxide

teo3

487

HCO₃^-

bicarbonate anion

hco3-

488

HSO₃

Hydroxysulfonyl radical

hso3

489

C₂H₂CO

cyclopropenone

c2h2co

490

HCCCHO

2-propynal

hcccho

491

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

492

H₂CO₃

Carbonic acid

h2co3

493

H₂CS₃

thiocarbonic acid

h2cs3

494

CH₃COO^-

acetate anion

ch3coo-

495

CH₃ONO

Methyl nitrite

ch3ono

496

H₃BO₃

Boric acid

h3bo3

497

C₃H₄O

2-Propyn-1-ol

c107197

498

C₃H₄O

allenol

c9000071

499

C₃H₄O

Cyclopropanone

cpone

500

C₃H₄O

Methylketene

c6004440

501

NH₂CONH₂⁺

Urea cation

urea+

502

NH₂CSNH₂

Thiourea

thiourea

503

C₂H₄O₂

1,3-dioxetane

c2h4o2

504

CH₃COOH

Acetic acid

ch3cooh

505

CH₃OCHO

methyl formate

ch3ocho

506

CHOCH₂OH

hydroxy acetaldehyde

haa

507

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

508

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

509

HCOOHH₂O

Formic acid water dimer

hcoohh2o

510

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

511

CH₃CONH₂

Acetamide

acetamide

512

C₂H₅OO

ethylperoxy radical

c2h5oo

513

C₃H₆O

Propylene oxide

prox

514

C₃H₆S

Thietane

thietane

515

C₃H₆S

Thiirane, methyl-

methiirane

516

C₂H₆O₂

1,2-Ethanediol

ethdiol

517

CH₃OOCH₃

dimethylperoxide

dmp

518

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

519

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

520

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

521

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

522

C₃H₇SH

1-Propanethiol

prsh

523

CH₃CHSHCH₃

2-Propanethiol

isoprsh

524

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

525

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

526

Na₂F₂

Sodium Fluoride Dimer

na2f2

527

Na₂Cl₂

Disodium dichloride

na2cl2

528

C₂F₂

difluoroacetylene

c2f2

529

C₂Cl₂

dichloroacetylene

c2cl2

530

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

531

ClNO₂

Nitryl chloride

clno2

532

BrONO

Bromine nitrite

brono

533

N₂F₂

(Z)-Difluorodiazene

n2f2_z

534

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

535

COFCl

Carbonic chloride fluoride

cofcl

536

CCl₂O

Phosgene

cl2co

537

COBr₂

Carbonic dibromide

cobr2

538

BF₃^-

Borane, trifluoro- anion

bf3-

539

AlF₂Cl

Aluminum chloride difluoride

alclf2

540

AlFCl₂

Aluminum dichloride fluoride

alcl2f

541

AlCl₃

Aluminum trichloride

alcl3

542

AlBr₃

Aluminum Bromide

albr3

543

ClO₃

Chlorine trioxide

clo3

544

ClO₃^-

chlorate anion

clo3-

545

BrO₃^-

Bromate anion

bro3-

546

CF₃

Trifluoromethyl radical

cf3

547

CCl₃

Trichloromethyl radical

ccl3

548

CCl₃^-

Trichloromethyl anion

ccl3-

549

CCl₃⁺

Trichloromethyl cation

ccl3+

550

SiCl₃

trichlorosilyl radical

sicl3

551

SiCl₃⁺

trichlorosilyl cation

sicl3+

552

FSSF

Difluorodisulfane

fssf

553

S₂F₂

Thio-thionyl fluoride

s2f2

554

SOCl₂

thionyl chloride

socl2

555

SeOCl₂

selenium oxychloride

seocl2

556

NF₃^-

Nitrogen trifluoride anion

nf3-

557

NF₃⁺

Nitrogen trifluoride cation

nf3+

558

PF₃

Phosphorus trifluoride

pf3

559

AsF₃

Arsenic trifluoride

asf3

560

PCl₃

Phosphorus trichloride

pcl3

561

SbF₃

Antimony Trifluoride

sbf3

562

SbCl₃

Antimony Trichloride

sbcl3

563

AsBr₃

Arsenic tribromide

asbr3

564

NI₃

Nitrogen triiodide

ni3

565

PI₃

Phosphorus triiodide

pi3

566

ClSSCl

Disulfur dichloride

s2cl2

567

BrF₃

Bromine trifluoride

brf3

568

IF₃

iodone trifluoride

if3

569

CHF₂Cl

difluorochloromethane

chf2cl

570

CHFCl₂

fluorodichloromethane

chfcl2

571

SiHCl₃

Trichlorosilane

sihcl3

572

CHF₂I

difluoroiodomethane

chf2i

573

CHFClI

fluorochloroiodomethane

chfcli

574

CHCl₂I

dichloroiodomethane

chcl2i

575

CHClBr₂

Methane, dibromochloro-

chclbr2

576

CHBr₃

bromoform

chbr3

577

CHI₃

Iodoform

chi3

578

C₂H₂F₂

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

c2h2f2e

579

C₂H₂F₂

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

c2h2f2z

580

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

581

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

582

CHClCHCl

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

chclchcle

583

CHClCHCl

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

chclchclz

584

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

585

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

586

CH₃COF

Acetyl fluoride

ch3cof

587

CH₂ClCHO

chloroacetaldehyde

ch2clcho

588

CH₃COCl

Acetyl Chloride

ch3cocl

589

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

590

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

591

CH₂CFCH₃

2-fluoropropene

2fpro

592

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

593

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

594

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

595

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

596

CH₃CH₂CH₂Br

n-propyl bromide

prbr

597

CH₃CHBrCH₃

i-propyl bromide

iprbr

598

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

599

C₅H₅^-

cylopentadienyl anion

c5h5-

600

C₅H₆

1,3-Cyclopentadiene

c542927

601

C₅H₆

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

c78808

602

C₅H₆

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

c2004695

603

C₅H₆

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

c1574409

604

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

605

C₅H₆

Cyclopropylacetylene

c6746947

606

C₅H₇

1,3-pentadienyl radical

pdyl

607

C₅H₇

cyclopentenyl radical

cpyl

608

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

609

C₅H₈

1,2-Pentadiene

c591957

610

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

611

C₅H₈

1,3-Pentadiene, (E)-

c2004708

612

C₅H₈

1,4-Pentadiene

c591935

613

C₅H₈

2,3-Pentadiene

c591968

614

C₅H₈

Cyclobutane, methylene-

c1120565

615

C₅H₈

Cyclopentene

c142290

616

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

617

C₅H₁₀

1-Butene, 2-methyl-

c563462

618

C₅H₁₀

2-Butene, 2-methyl-

c513359

619

C₅H₁₀

2-Pentene, (E)-

c646048

620

C₅H₁₀

2-Pentene, (Z)-

c627203

621

C₅H₁₀

Cyclopentane

c287923

622

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

623

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

624

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

625

C₅H₁₂

Butane, 2-methyl-

buta2

626

C₅H₁₂

Pentane

pentane

627

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

628

Si(CH₃)₄

tetramethylsilane

tms

629

N₂O₃

Dinitrogen trioxide

n2o3

630

C₃H₂N₂

Malononitrile

c3h2n2

631

C₂H₃N₃

1H-1,2,4-Triazole

c288880

632

C₃H₄N₂

1H-Pyrazole

1hpyraz

633

C₄H₅N

(E)-2-Butenenitrile

c627269

634

C₄H₅N

(Z)-2-Butenenitrile

c1190767

635

C₄H₅N

2H-pyrrole

pyrrole2

636

C₄H₅N

3H-pyrrole

pyrrole3

637

C₄H₅N

Cyclopropanecarbonitrile

c5500210

638

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

639

C₃H₆N₂

3-Aminopropionitrile

c151188

640

C₅H₈

Bicyclo[2.1.0]pentane

c185944

641

C₅H₈

Spiropentane

c157404

642

C₄H₉N

Cyclobutylamine

cbam

643

C₄H₉N

Pyrrolidine

pyrrolidine

644

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

645

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

646

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

647

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

648

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

649

C₃O₂⁺

Carbon suboxide cation

c3o2+

650

CaCO₃

Calcium Carbonate

caco3

651

PO₄^---

phosphate

po4---

652

SO₄^--

sulfate

so4--

653

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

654

H₂SO₄

Sulfuric acid

h2so4

655

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

656

CH₃NO₃

Methyl nitrate

ch3no3

657

C₄H₄O⁺

Furan cation

furan+

658

C₄H₄S

Thiophene

furans

659

C₃H₄O₂

β–Propiolactone

beta

660

C₃H₄O₂

2-Propenoic acid

propenoic2

661

C₃H₄O₂

propanedial

662

C₃H₄O₂

propenalol

663

C₂H₄O₃

trioxolane124

triox

664

HOCH₂COOH

Hydroxyacetic acid

hac

665

CH₂CHCONH₂

Acrylamide

c79061

666

CH₅N₃S

Hydrazinecarbothioamide

c79196

667

H₂NCH₂COOH

Glycine

glycine

668

C₄H₆O

cis-2-butenal

butenal2c

669

C₄H₆O

Cyclobutanone

cbutone

670

C₄H₆O

Furan, 2,3-dihydro-

furan23h

671

C₄H₆O

Furan, 2,5-dihydro-

furan25h

672

CHOCHCHCH₃

2-Butenal

butenal2

673

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

674

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

675

C₂H₆N₂O

Urea, methyl-

c598505

676

C₃H₆O₂

1,3-Dioxolane

dioxolane

677

CH₃COOCH₃

methyl acetate

aame

678

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

679

C₃H₇NO

dimethylformamide

dmf

680

C₃H₇NO

Propanamide

propanam

681

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

682

C₄H₈O

Cyclobutanol

c2919235

683

C₄H₈O

Furan, tetrahydro-

thf

684

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

685

CH₃COCH₂CH₃

2-Butanone

buta2one

686

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

687

CHOCH₂CH₂CH₃

Butanal

butanal

688

C₃H₈O₂

1,3-Propanediol

c504632

689

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

690

C₃H₈O₂

Methane, dimethoxy-

c109875

691

C₃H₈O₂

Propylene glycol

c57556

692

C₃H₈S₂

1,3-Propanedithiol

c109808

693

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

694

C₄H₁₀O

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

butanol2

695

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

696

C₄H₁₀O

Propane, 2-methoxy-

c598538

697

C₄H₁₀O⁺

1-Butanol cation

butanol1+

698

C₂H₅SC₂H₅

Diethyl sulfide

etset

699

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

700

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

701

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

702

FNO₃

Fluorine nitrate

fno3

703

TiCl₄

Titanium tetrachloride

ticl4

704

ClO₄^-

perchlorate anion

clo4-

705

BF₄^-

tetrafluoroboron anion

bf4-

706

ClFO₃

Perchloryl fluoride

clfo3

707

SO₂Cl₂

Sulfuryl chloride

so2cl2

708

F₃NO

Nitrogen trifluoride oxide

f3no

709

F₃PO

Phosphoryl fluoride

pf3o

710

Cl₃PO

Phosphoryl chloride

pcl3o

711

CF₄

Carbon tetrafluoride

cf4

712

SiF₄

Silicon tetrafluoride

sif4

713

CFCl₃

Trichloromonofluoromethane

cfcl3

714

CCl₄⁺

Carbon tetrachloride cation

ccl4+

715

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

716

SiCl₄

Silane, tetrachloro-

sicl4

717

CF₃I

trifluoroiodomethane

cf3i

718

CBrCl₃

Methane, bromotrichloro-

cbrcl3

719

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

720

GeCl₄

Germanium Tetrachloride

gecl4

721

CCl₃I

trichloroiodomethane

ccl3i

722

CFClBrI

fluorochlorobromoiodomethane

cfclbri

723

CF₂I₂

difluorodiiodomethane

cf2i2

724

CCl₂I₂

dichlorodiiodomethane

ccl2i2

725

CBr₃I

tribromoiododmethane

cbr3i

726

CI₄

tetraiodomethane

ci4

727

SiI₄

silicon tetraiodide

sii4

728

C₂HF₃

Trifluoroethylene

c2hf3

729

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

730

CHClCCl₂

Trichloroethylene

chclccl2

731

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

732

HSO₃F

Fluorosulfonic acid

hso3f

733

CHClCCHCl

1,3-dichloroallene

chclcchcl

734

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

735

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

736

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

737

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

738

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

739

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

740

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

741

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

742

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

743

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

744

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

745

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

746

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

747

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

748

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

749

CH₃CClCHCH₃

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

bute2cl2e

750

CH₃CClCHCH₃

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

bute2cl2z

751

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

752

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

753

C₄H₉F

1-fluorobutane

butaf1

754

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

755

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

756

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

757

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

758

XeF₄

Xenon tetrafluoride

xef4

759

C₆H₄

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

c6h4e

760

C₆H₄

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

c6h4z

761

C₆H₄

Benzyne

benzyne

762

C₆H₅

phenyl

763

C₆H₆

2,4-Hexadiyne

hexadiyne

764

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

765

C₆H₆⁺

Benzene cation

c6h6+

766

C₆H₈

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

c821078

767

C₆H₈

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

hexatri135

768

C₆H₈

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

hetr234c

769

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

770

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

771

C₆H₈

3-Methylenecyclopentene

c930267

772

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

773

C₆H₈

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

c30830207

774

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

775

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

776

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

777

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

778

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

779

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

780

C₆H₁₀

1-Hexyne

hexyne1

781

C₆H₁₀

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

hexdi24ee

782

C₆H₁₀

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

hexdi24ez

783

C₆H₁₀

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

hexdi24zz

784

C₆H₁₀

2-Hexyne

c764352

785

C₆H₁₀

cyclohexene

786

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

787

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

788

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

789

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

790

C₆H₁₂

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

dmcb12t

791

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

792

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

793

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

794

C₆H₁₂

3-methylenepentane

c760214

795

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

796

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

797

C₆H₁₂

Cyclohexane

cyclohexane

798

C₆H₁₂

Cyclopentane, methyl-

c96377

799

C₆H₁₂

Ethylcyclobutane

c4806615

800

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

801

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

802

C₆H₁₄

Hexane

hexane

803

C₆H₁₄

Pentane, 2-methyl-

penta2

804

C₆H₁₄

Pentane, 3-methyl-

penta3

805

C₄N₂

2-Butynedinitrile

c4n2

806

C₂H₂N₄

sym-tetrazine

ttz

807

C₃H₃N₃

1,3,5-Triazine

triazine135

808

CH₃N₅

5-Aminotetrazole

c4418615

809

C₄H₄N₂

1,3-Diazine

diazine13

810

C₄H₄N₂

Pyrazine

pyrazine

811

C₄H₄N₂

Pyridazine

pyridazine

812

C₄H₄N₂

Succinonitrile

c110612

813

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

814

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

815

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

816

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

817

C₅H₅N

E-2,4-pentadienenitrile

bdcn

818

C₅H₅N

Pyridine

pyridine

819

B₃N₃H₆

borazine

820

C₆H₆

Fulvene

fulvene

821

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

822

C₅H₇N

(E)-2-Pentenenitrile

c26294984

823

C₅H₇N

(E)-3-Pentenenitrile

c16529661

824

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

825

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

826

C₅H₇N

Cyclobutanecarbonitrile

c4426113

827

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

828

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

829

C₅H₉N

Pentanenitrile

c110598

830

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

831

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

832

C₅H₁₁N

Cyclopentanamine

cypentam

833

C₅H₁₁N

Piperidine

piper

834

C₄H₁₂N₂

1,2-Butanediamine

c4426486

835

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

836

Li₂CO₃

Lithium Carbonate

li2co3

837

C₂O₄^--

oxalate anion

c2o4

838

C₂H₃NO₃

Oxamic acid

oxamic

839

C₄H₄O₂

2(5H)-Furanone

furanone

840

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

841

C₂H₄N₂O₂

Oxalamide

oxalamide

842

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

843

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

844

C₄H₅NO

3-Methylisoxazole

isox3m

845

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

846

C₄H₅NS

4-Methylthiazole

c693958

847

C₅H₆S

Thiophene, 2-methyl-

c554143

848

C₅H₆S

Thiophene, 3-methyl-

c616444

849

C₄H₆O₂

2,3-Butanedione

c431038

850

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

851

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

852

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

853

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

854

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

855

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

856

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

857

C₄H₆OS

Vinyl sulfoxide

c1115157

858

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

859

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

860

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

861

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

862

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

863

C₄H₇NO

2-Pyrrolidinone

c616455

864

C₄H₇NO

Methacrylamide

c79390

865

C₄H₇NO

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

c1120645

866

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

867

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

868

CH₃CH(NH₂)COOH

Alanine

alanine

869

CH₃NHCH₂COOH

Sarcosine

sarcosine

870

NH₂CH₂CH₂COOH

β–alanine

betaalanine

871

NH₂COOC₂H₅

Urethane

urethane

872

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

873

C₅H₈O

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

c1487156

874

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

875

NH₂CONHC₂H₅

Urea, ethyl-

c625525

876

C₄H₈O₂

1,3-Dioxane

dioxan13

877

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

878

C₄H₈O₂

1,4-Dioxane

dioxan14

879

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

880

C₄H₈OS

s-Ethyl thioacetate

c625605

881

C₃H₈O₃

1,2,3-Propanetriol

glycerin

882

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

883

C₄H₉NO

Butanamide

c541355

884

C₄H₉NO

Propanamide, 2-methyl-

c563837

885

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

886

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

887

C₅H₁₀O

2-Pentanone

mpk

888

C₅H₁₀O

Cyclopentanol

c96413

889

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

890

C₅H₁₀O

Pentanal

pal

891

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

892

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

893

C₅H₁₀S

Cyclopentanethiol

c1679078

894

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

895

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

896

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

897

C₄H₁₀O₂

1,3-Butanediol

budiol13

898

C₄H₁₀O₂

1,4-Butanediol

budiol14

899

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

900

C₄H₁₀OS

Diethyl sulfoxide

c70291

901

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

902

C₄H₁₁NO

Diethylhydroxylamine

c3710847

903

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

904

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

905

C₅H₁₂O

1-Pentanol

pentanol1

906

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

907

C₅H₁₂O

2-Pentanol

peol2

908

C₅H₁₂O

3-Pentanol

pentan3ol

909

C₅H₁₂O

Butane, 1-methoxy-

meobu

910

C₅H₁₂O

Propane, 1-ethoxy-

proet

911

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

912

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

913

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

914

C₅H₁₂S

1-Pentanethiol

c110667

915

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

916

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

917

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

918

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

919

C₅H₁₂S

Ethyl propyl sulfide

c4110503

920

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

921

C₅H₁₂S

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

c6163640

922

CF₃CN

Acetonitrile, trifluoro-

cf3cn

923

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

924

B₂F₄

Diboron tetrafluoride

b2f4

925

C₂F₄

Tetrafluoroethylene

c2f4

926

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

927

C₂FCl₃

fluorotrichloroethene

c2fcl3

928

C₂Cl₄

Tetrachloroethylene

c2cl4

929

AsF₅

Arsenic pentafluoride

asf5

930

PCl₅

Phosphorus pentachloride

pcl5

931

SbCl₅

Antimony pentachloride

sbcl5

932

BrF₅

bromine pentafluoride

brf5

933

ClF₅

chlorinepentafluoride

clf5

934

IF₅

pentafluoroiodine

if5

935

CF₃CHO

trifluoroacetaldehyde

cf3cho

936

CCl₃CHO

trichloroacetaldehyde

ccl3cho

937

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

938

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

939

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

940

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

941

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

942

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

943

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

944

C₄H₈Cl₂

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

c2211678

945

C₄H₈Cl₂

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

c4028562

946

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

947

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

948

C₆H₅CH₂

benzyl radical

benzyl

949

C₆H₅CH₃

toluene

950

C₇H₈

cycloheptatriene

cht

951

C₇H₈

Norbornadiene

norbor

952

C₇H₈

Quadricyclane

qucy

953

C₇H₁₂

Norbornane

nor

954

C₇H₁₆

2-methylhexane

2mhex

955

C₇H₁₆

3-methylhexane

hex3m

956

C₇H₁₆

heptane

957

C₆H₇N

2-Methylpyridine

958

C₆H₅NH₂

aniline

959

C₆H₁₃N

2-Methylpiperidine

pip2m

960

C₆H₁₃N

cyclohexanamine

cham

961

N₂O₅

Dinitrogen pentoxide

n2o5

962

C₄H₂O₃

Maleic Anhydride

malan

963

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

964

C₆H₅O

phenoxy radical

phenoxy

965

C₅H₅NO

2(1H)-Pyridinone

c72762006

966

C₅H₅NO

2(3H)-Pyridinone

c9000048

967

C₅H₅NO

2(5H)-Pyridinone

c9000037

968

C₅H₅NO

2-Pyridinol

c109104

969

C₅H₅NO

3(2H)-Pyridinone

c9000004

970

C₅H₅NO

3(4H)-Pyridinone

c9000026

971

C₅H₅NO

3(6H)-Pyridinone

c9000015

972

C₅H₅NO

3-Pyridinol

c109002

973

C₅H₅NO

4(1H)-Pryidinone

c9000060

974

C₅H₅NO

4(3H)-Pryidinone

c9000059

975

C₅H₅NO

4-Pyridinol

c626642

976

C₆H₅OH

phenol

977

C₆H₆O

2,4-Cyclohexadienone

c24599573

978

C₆H₅SH

Benzenethiol

phsh

979

C₄H₈O₂S

Sulfolane

sulfolane

980

CH(C₂H₃)₃

trivinyl methane

tvm

981

C₆H₁₀O

cyclohexanone

chexo

982

C₆H₁₂O

hexanal

c6h12o

983

CF₃COCl

trifluoroacetyl chloride

cf3cocl

984

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

985

CF₃CHCl₂

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

cf3chcl2

986

CHCl₂CClF₂

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

chcl2cclf2

987

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

988

C₆H₅F

Fluorobenzene

bzf

989

C₆H₅Cl

chlorobenzene

bzcl

990

C₆H₅Br

bromobenzene

bzbr

991

C₆H₅CCH

phenylacetylene

phac

992

C₆H₅CHCH₂

Styrene

styrene

993

C₈H₈

cyclooctatetraene

cot

994

C₆H₅CH₂CH₃

Ethylbenzene

etbz

995

CH₃C₆H₄CH₃

meta-xylene

mxylene

996

CH₃C₆H₄CH₃

paraxylene

pxylene

997

C₈H₁₈

Octane

c8h18

998

C₆H₅CN

phenyl cyanide

phcn

999

C₄O₄^--

squarate dianion

c4o4--

1000

S₈

Octasulfur

1001

C₆H₄O₂

parabenzoquinone

pbq

1002

C₄H₄N₂O₂

Uracil

uracil

1003

C₆H₅OCH₃

Anisole

anisole

1004

C₆H₁₂O₂

Methyl pivalate

c598981

1005

C₆H₁₂O₂

Hexanoic acid

hexa

1006

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1007

CF₂ClCF₂Cl

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

cf2clcf2cl

1008

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1009

CF₂ClCFCl₂

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

cf2clcfcl2

1010

CF₃CCl₃

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

cf3ccl3

1011

C₂F₆

hexafluoroethane

c2f6

1012

IF₇

Iodine heptafluoride

if7

1013

C₆H₄F₂

metadifluorobenzene

mdfb

1014

C₆H₄F₂

orthodifluorobenzene

odfb

1015

C₈H₇N

Indole

indole

1016

C₆H₅NO₂

Nitrobenzene

c6h5no2

1017

C₆H₅COOH

benzoic acid

benzo

1018

C₁₀H₁₆

adamantane

1019

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1020

C₃F₈

perfluoropropane

c3f8

1021

Fe(CO)₅

Iron pentacarbonyl

ipc

1022

Fe(C₅H₅)₂

ferrocene

fecp2

1023

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1024

C₁₂H₈

Acenaphthylene

acenaph

1025

C₁₂H₁₀

biphenyl

1026

C₆F₆

hexafluorobenzene

c6f6

1027

C₁₄H₁₀

Anthracene

anth

1028

C₁₄H₁₀

Phenanthrene

phenanthrene

1029

C₁₂H₁₀N₂

azobenzene

1030

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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