CCCBDB List of Species with completed calculations

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List of which calculations are completed at HSEh1PBE /6-31G(2df,p)

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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	GeH₃CH₃	methyl germane	¹A₁	C_3v
300	C₂H₇⁺	Ethane, protonated	¹A	C₂
301	LiN	Lithium Nitride	³Σ	C_∞v
302	LiP	Lithium monophosphide
303	LiP	Lithium monophosphide
304	BeN	Beryllium mononitride	⁴Σ	C_∞v
305	BeN	Beryllium mononitride	²Π	C_∞v
306	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
307	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
308	MgN	Magnesium Nitride
309	MgN	Magnesium Nitride
310	BP	Boron monophosphide	³Π	C_∞v
311	BP	Boron monophosphide	¹Σ	C_∞v
312	AlP	Aluminum monophosphide	³Σ	C_∞v
313	AlP	Aluminum monophosphide	³Π	C_∞v
314	AlP	Aluminum monophosphide	¹Σ	C_∞v
315	GaN	Gallium mononitride	³Π	C_∞v
316	GaN	Gallium mononitride	¹Σ	C_∞v
317	GaP	Gallium monophosphide	³Σ	C_∞v
318	GaP	Gallium monophosphide	¹Σ	C_∞v
319	GaAs	Gallium arsenide	³Π
320	GaAs	Gallium arsenide	¹Σ
321	BN	boron nitride	³Π	C_∞v
322	BN	boron nitride	¹Σ	C_∞v
323	CN	Cyano radical	²Σ	C_∞v
324	CN^-	cyanide anion	¹Σ	C_∞v
325	SiP	Silicon monophosphide	²Π	C_∞v
326	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
327	N₂	Nitrogen diatomic
328	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
329	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
330	PN	Phosphorus mononitride	¹Σ	C_∞v
331	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
332	AsN	Arsenic mononitride	¹Σ	C_∞v
333	AsP	Arsenic monophosphide	¹Σ	C_∞v
334	HCN	Hydrogen cyanide	¹Σ	C_∞v
335	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
336	HNC⁺	hydrogen isocyanide cation
337	HCP⁺	Phosphaethyne cation
338	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
339	LiNH₂	lithium amide
340	HBNH	Boranimine	¹Σ	C_∞v
341	CNH₂	Aminomethylidyne radical	²B₂	C_2v
342	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
343	HCNH	methyleneazane	²A^'	CS cis
344	HCNH	methyleneazane	²A^'	CS trans
345	H₂NN	Isodiazene
346	N₂H₂	(E)-diazene	¹A_g	C_2h
347	N₂H₂	(Z)-Diazene	¹A₁	C_2v
348	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
349	CH₂NH	Methanimine	¹A^'	C_s
350	CH₂NH⁺	Methanimine cation
351	CHNH₂	aminomethylene
352	CHNH₂⁺	Aminocarbene cation
353	CH₂PH	Phosphaethene	¹A^'	C_s
354	BH₂NH₂	Boranamine
355	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
356	N₂H₄	Hydrazine	¹A	C₂
357	N₂H₄⁺	hydrazine cation	²A_G	C_2h
358	CH₃NH₂	methyl amine	¹A^'	C_s
359	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
360	SiH₃NH₂	Silane, amino
361	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
362	BH₃PH₃	borane phosphine
363	BH₃NH₃	borane ammonia	¹A₁	C_3v
364	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
365	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
366	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
367	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
368	N₂H₇⁺	ammonia ammonium dimer
369	LiO	lithium oxide	²Σ	C_∞v
370	LiS	Lithium monosulfide	²Π	C_∞v
371	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
372	NaO	sodium monoxide	²Σ	C_∞v
373	KO	Potassium monoxide	²Σ	C_∞v
374	KO⁺	Potassium monoxide cation	³Σ	C_∞v
375	NaS	Sodium sulfide	²Π	C_∞v
376	LiSe	Lithium monoselenide
377	BeO	beryllium oxide	¹Σ	C_∞v
378	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
379	CaO	Calcium monoxide	¹Σ	C_∞v
380	CaS	Calcium sulfide	¹Σ	C_∞v
381	BO	boron monoxide	²Σ	C_∞v
382	ScO	Scandium monoxide	²Σ	C_∞v
383	GaO	Gallium monoxide	²Σ	C_∞v
384	GaS	Gallium monosulfide
385	CO	Carbon monoxide	¹Σ	C_∞v
386	CO	Carbon monoxide	³Π	C_∞v
387	CO^-	carbon monoxide anion	²Π	C_∞v
388	CO⁺	carbon monoxide cation	²Σ	C_∞v
389	SiO	Silicon monoxide	¹Σ	C_∞v
390	SiS	silicon monosulfide	¹Σ	C_∞v
391	TiO	Titanium monoxide	³Δ	C_∞v
392	CSe	Carbon monoselenide	¹Σ	C_∞v
393	GeO	Germanium monoxide	¹Σ	C_∞v
394	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
395	GeS	Germanium monosulfide	¹Σ	C_∞v
396	SiSe	Silicon Monoselenide
397	SiSe⁺	Silicon Monoselenide cation
398	GeSe	Germanium monoselenide
399	NO	Nitric oxide	²Π	C_∞v
400	NO^-	nitric oxide anion	³Σ	C_∞v
401	NO⁺	nitric oxide cation	¹Σ	C_∞v
402	NS	Mononitrogen monosulfide	²Π	C_∞v
403	NS^-	nitrogen sulfide anion	³Σ	C_∞v
404	PO	Phosphorus monoxide	²Π	C_∞v
405	PS	phosphorus sulfide	²Σ	C_∞v
406	VO	Vanadium monoxide	⁴Σ^-
407	NSe	Nitrogen monoselenide	²Π	C_∞v
408	AsS	Arsenic monosulfide	²Π	C_∞v
409	PSe	Phosphorus monoselenide	²Π	C_∞v
410	AsSe	Arsenic monoselenide	²Π	C_∞v
411	O₂	Oxygen diatomic	³Σ_g	D_∞h
412	O₂	Oxygen diatomic	¹Δ_g	D_∞h
413	O₂^-	oxygen diatomic anion	²Π	D_∞h
414	O₂^--	dioxygen dianion
415	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
416	SO	Sulfur monoxide	³Σ	C_∞v
417	SO	Sulfur monoxide	¹Σ	C_∞v
418	SO⁺	sulfur monoxide cation	²Π	C_∞v
419	S₂	Sulfur diatomic	³Σ_g	D_∞h
420	SeO	Selenium monoxide	³Σ	C_∞v
421	Se₂	Selenium diatomic	³Σ_g	D_∞h
422	LiOH	lithium hydroxide	¹Σ	C_∞v
423	KOH	Potassium hydroxide	¹Σ	C_∞v
424	BeOH	beryllium monohydroxide	²A^'	C_s
425	BeOH	beryllium monohydroxide	²Σ	C_∞v
426	HBO	Boron hydride oxide	¹Σ	C_∞v
427	HBS	hydrogen boron sulfide	¹Σ	C_∞v
428	COH	Hydroxymethylidyne
429	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
430	HCO	Formyl radical	²A^'	C_s
431	HCO^-	formyl anion	¹A^'	C_s
432	HCO⁺	Formyl cation	¹Σ	C_∞v
433	HNO	Nitrosyl hydride	¹A^'	C_s
434	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
435	NOH	Hydroxyimidogen	³A^"	C_s
436	NOH⁺	O-protonated nitric oxide	²A^'	C_s
437	HNS^-	Sulfur imide anion	²A	C_s
438	HO₂	Hydroperoxy radical	²A^"	C_s
439	HO₂⁺	Hydroperoxy cation	³A^"	C_s
440	HSO⁺	Sulfur Monoxide, S-protonated
441	SOH	Sulfur Hydroxide
442	SOH⁺	Sulfur Monoxide, protonated
443	HS₂	Thiosulfeno radical	²A^"	C_s
444	H₂CO	Formaldehyde	¹A₁	C_2v
445	H₂CO^-	formaldehyde anion	²A^'	C_s
446	H₂CO^-	formaldehyde anion
447	H₂CO⁺	formaldehyde cation	²B₂	C_2v
448	HOCH	hydroxycarbene	¹A^'	CS trans
449	HOCH	hydroxycarbene	¹A^'	CS cis
450	H₂CS	Thioformaldehyde	¹A₁	C_2v
451	H₂CS^-	thioformaldehyde anion
452	H₂CS^-	thioformaldehyde anion
453	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
454	H₂CSe	Selenoformaldehyde
455	H₂NO	nitroxide	²B₁	C_2v
456	H₂NO	nitroxide	²A^'	C_s
457	H₂O₂	Hydrogen peroxide	¹A	C₂
458	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
459	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
460	H₂OO	water oxide
461	HOSH	hydrogen thioperoxide
462	H₂S₂	Disulfane	¹A	C₂
463	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
464	H₂Se₂	hydrogen diselenide
465	CH₂OH	Hydroxymethyl radical	²A	C₁
466	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
467	CH₃O^-	methoxy anion	¹A₁	C_3v
468	CH₃O⁺	Methoxy cation	³A₁	C_3v
469	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
470	NH₂OH	hydroxylamine	¹A^'	C_s
471	NH₂OH⁺	Hydroxylamine cation
472	NH₃O	Ammonia Oxide	¹A₁	C_3v
473	H₂POH	Phosphinous acid	¹A₁^'	CS trans
474	H₂POH	Phosphinous acid	¹A₁^'	CS cis
475	H₃PO	Phosphine oxide	¹A₁	C_3v
476	NH₂SH	Thiohydroxylamine
477	NH₂SH	Thiohydroxylamine
478	NH₃S	sulfidoazane
479	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
480	CH₃OH	Methyl alcohol	¹A^'	C_s
481	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
482	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
483	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
484	CH₃OH⁺	Methyl alcohol cation	²A	C₁
485	CH₃SH	Methanethiol	¹A^'	C_s
486	CH₃SH⁺	Methanethiol cation	²A^"	C_s
487	SiH₃OH	silanol
488	NH₂OH₂⁺	protonated hydroxylamine
489	NH₃OH⁺	N-protonated hydroxylamine
490	H₂OH₂O	water dimer	¹A^'	C_s
491	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
492	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
493	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
494	LiF	lithium fluoride	¹Σ	C_∞v
495	LiCl	lithium chloride	¹Σ	C_∞v
496	NaF	sodium fluoride	¹Σ	C_∞v
497	NaF⁺	sodium fluoride cation	²Σ	C_∞v
498	NaCl	Sodium Chloride	¹Σ	C_∞v
499	LiBr	Lithium Bromide	¹Σ	C_∞v
500	LiF⁺	lithium fluoride cation	²Π	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

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

GeH₃CH₃

methyl germane

¹A₁

C_3v

300

C₂H₇⁺

Ethane, protonated

¹A

C₂

301

LiN

Lithium Nitride

³Σ

C_∞v

302

LiP

Lithium monophosphide

303

LiP

Lithium monophosphide

304

BeN

Beryllium mononitride

⁴Σ

C_∞v

305

BeN

Beryllium mononitride

²Π

C_∞v

306

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

307

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

308

MgN

Magnesium Nitride

309

MgN

Magnesium Nitride

310

Boron monophosphide

³Π

C_∞v

311

Boron monophosphide

¹Σ

C_∞v

312

AlP

Aluminum monophosphide

³Σ

C_∞v

313

AlP

Aluminum monophosphide

³Π

C_∞v

314

AlP

Aluminum monophosphide

¹Σ

C_∞v

315

GaN

Gallium mononitride

³Π

C_∞v

316

GaN

Gallium mononitride

¹Σ

C_∞v

317

GaP

Gallium monophosphide

³Σ

C_∞v

318

GaP

Gallium monophosphide

¹Σ

C_∞v

319

GaAs

Gallium arsenide

³Π

320

GaAs

Gallium arsenide

¹Σ

321

boron nitride

³Π

C_∞v

322

boron nitride

¹Σ

C_∞v

323

Cyano radical

²Σ

C_∞v

324

CN^-

cyanide anion

¹Σ

C_∞v

325

SiP

Silicon monophosphide

²Π

C_∞v

326

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

327

N₂

Nitrogen diatomic

328

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

329

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

330

Phosphorus mononitride

¹Σ

C_∞v

331

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

332

AsN

Arsenic mononitride

¹Σ

C_∞v

333

AsP

Arsenic monophosphide

¹Σ

C_∞v

334

HCN

Hydrogen cyanide

¹Σ

C_∞v

335

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

336

HNC⁺

hydrogen isocyanide cation

337

HCP⁺

Phosphaethyne cation

338

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

339

LiNH₂

lithium amide

340

HBNH

Boranimine

¹Σ

C_∞v

341

CNH₂

Aminomethylidyne radical

²B₂

C_2v

342

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

343

HCNH

methyleneazane

²A^'

CS cis

344

HCNH

methyleneazane

²A^'

CS trans

345

H₂NN

Isodiazene

346

N₂H₂

(E)-diazene

¹A_g

C_2h

347

N₂H₂

(Z)-Diazene

¹A₁

C_2v

348

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

349

CH₂NH

Methanimine

¹A^'

C_s

350

CH₂NH⁺

Methanimine cation

351

CHNH₂

aminomethylene

352

CHNH₂⁺

Aminocarbene cation

353

CH₂PH

Phosphaethene

¹A^'

C_s

354

BH₂NH₂

Boranamine

355

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

356

N₂H₄

Hydrazine

¹A

C₂

357

N₂H₄⁺

hydrazine cation

²A_G

C_2h

358

CH₃NH₂

methyl amine

¹A^'

C_s

359

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

360

SiH₃NH₂

Silane, amino

361

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

362

BH₃PH₃

borane phosphine

363

BH₃NH₃

borane ammonia

¹A₁

C_3v

364

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

365

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

366

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

367

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

368

N₂H₇⁺

ammonia ammonium dimer

369

LiO

lithium oxide

²Σ

C_∞v

370

LiS

Lithium monosulfide

²Π

C_∞v

371

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

372

NaO

sodium monoxide

²Σ

C_∞v

373

Potassium monoxide

²Σ

C_∞v

374

KO⁺

Potassium monoxide cation

³Σ

C_∞v

375

NaS

Sodium sulfide

²Π

C_∞v

376

LiSe

Lithium monoselenide

377

BeO

beryllium oxide

¹Σ

C_∞v

378

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

379

CaO

Calcium monoxide

¹Σ

C_∞v

380

CaS

Calcium sulfide

¹Σ

C_∞v

381

boron monoxide

²Σ

C_∞v

382

ScO

Scandium monoxide

²Σ

C_∞v

383

GaO

Gallium monoxide

²Σ

C_∞v

384

GaS

Gallium monosulfide

385

Carbon monoxide

¹Σ

C_∞v

386

Carbon monoxide

³Π

C_∞v

387

CO^-

carbon monoxide anion

²Π

C_∞v

388

CO⁺

carbon monoxide cation

²Σ

C_∞v

389

SiO

Silicon monoxide

¹Σ

C_∞v

390

SiS

silicon monosulfide

¹Σ

C_∞v

391

TiO

Titanium monoxide

³Δ

C_∞v

392

CSe

Carbon monoselenide

¹Σ

C_∞v

393

GeO

Germanium monoxide

¹Σ

C_∞v

394

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

395

GeS

Germanium monosulfide

¹Σ

C_∞v

396

SiSe

Silicon Monoselenide

397

SiSe⁺

Silicon Monoselenide cation

398

GeSe

Germanium monoselenide

399

Nitric oxide

²Π

C_∞v

400

NO^-

nitric oxide anion

³Σ

C_∞v

401

NO⁺

nitric oxide cation

¹Σ

C_∞v

402

Mononitrogen monosulfide

²Π

C_∞v

403

NS^-

nitrogen sulfide anion

³Σ

C_∞v

404

Phosphorus monoxide

²Π

C_∞v

405

phosphorus sulfide

²Σ

C_∞v

406

Vanadium monoxide

⁴Σ^-

407

NSe

Nitrogen monoselenide

²Π

C_∞v

408

AsS

Arsenic monosulfide

²Π

C_∞v

409

PSe

Phosphorus monoselenide

²Π

C_∞v

410

AsSe

Arsenic monoselenide

²Π

C_∞v

411

O₂

Oxygen diatomic

³Σ_g

D_∞h

412

O₂

Oxygen diatomic

¹Δ_g

D_∞h

413

O₂^-

oxygen diatomic anion

²Π

D_∞h

414

O₂^--

dioxygen dianion

415

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

416

Sulfur monoxide

³Σ

C_∞v

417

Sulfur monoxide

¹Σ

C_∞v

418

SO⁺

sulfur monoxide cation

²Π

C_∞v

419

S₂

Sulfur diatomic

³Σ_g

D_∞h

420

SeO

Selenium monoxide

³Σ

C_∞v

421

Se₂

Selenium diatomic

³Σ_g

D_∞h

422

LiOH

lithium hydroxide

¹Σ

C_∞v

423

KOH

Potassium hydroxide

¹Σ

C_∞v

424

BeOH

beryllium monohydroxide

²A^'

C_s

425

BeOH

beryllium monohydroxide

²Σ

C_∞v

426

HBO

Boron hydride oxide

¹Σ

C_∞v

427

HBS

hydrogen boron sulfide

¹Σ

C_∞v

428

COH

Hydroxymethylidyne

429

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

430

HCO

Formyl radical

²A^'

C_s

431

HCO^-

formyl anion

¹A^'

C_s

432

HCO⁺

Formyl cation

¹Σ

C_∞v

433

HNO

Nitrosyl hydride

¹A^'

C_s

434

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

435

NOH

Hydroxyimidogen

³A^"

C_s

436

NOH⁺

O-protonated nitric oxide

²A^'

C_s

437

HNS^-

Sulfur imide anion

²A

C_s

438

HO₂

Hydroperoxy radical

²A^"

C_s

439

HO₂⁺

Hydroperoxy cation

³A^"

C_s

440

HSO⁺

Sulfur Monoxide, S-protonated

441

SOH

Sulfur Hydroxide

442

SOH⁺

Sulfur Monoxide, protonated

443

HS₂

Thiosulfeno radical

²A^"

C_s

444

H₂CO

Formaldehyde

¹A₁

C_2v

445

H₂CO^-

formaldehyde anion

²A^'

C_s

446

H₂CO^-

formaldehyde anion

447

H₂CO⁺

formaldehyde cation

²B₂

C_2v

448

HOCH

hydroxycarbene

¹A^'

CS trans

449

HOCH

hydroxycarbene

¹A^'

CS cis

450

H₂CS

Thioformaldehyde

¹A₁

C_2v

451

H₂CS^-

thioformaldehyde anion

452

H₂CS^-

thioformaldehyde anion

453

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

454

H₂CSe

Selenoformaldehyde

455

H₂NO

nitroxide

²B₁

C_2v

456

H₂NO

nitroxide

²A^'

C_s

457

H₂O₂

Hydrogen peroxide

¹A

C₂

458

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

459

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

460

H₂OO

water oxide

461

HOSH

hydrogen thioperoxide

462

H₂S₂

Disulfane

¹A

C₂

463

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

464

H₂Se₂

hydrogen diselenide

465

CH₂OH

Hydroxymethyl radical

²A

C₁

466

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

467

CH₃O^-

methoxy anion

¹A₁

C_3v

468

CH₃O⁺

Methoxy cation

³A₁

C_3v

469

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

470

NH₂OH

hydroxylamine

¹A^'

C_s

471

NH₂OH⁺

Hydroxylamine cation

472

NH₃O

Ammonia Oxide

¹A₁

C_3v

473

H₂POH

Phosphinous acid

¹A₁^'

CS trans

474

H₂POH

Phosphinous acid

¹A₁^'

CS cis

475

H₃PO

Phosphine oxide

¹A₁

C_3v

476

NH₂SH

Thiohydroxylamine

477

NH₂SH

Thiohydroxylamine

478

NH₃S

sulfidoazane

479

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

480

CH₃OH

Methyl alcohol

¹A^'

C_s

481

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

482

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

483

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

484

CH₃OH⁺

Methyl alcohol cation

²A

C₁

485

CH₃SH

Methanethiol

¹A^'

C_s

486

CH₃SH⁺

Methanethiol cation

²A^"

C_s

487

SiH₃OH

silanol

488

NH₂OH₂⁺

protonated hydroxylamine

489

NH₃OH⁺

N-protonated hydroxylamine

490

H₂OH₂O

water dimer

¹A^'

C_s

491

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

492

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

493

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

494

LiF

lithium fluoride

¹Σ

C_∞v

495

LiCl

lithium chloride

¹Σ

C_∞v

496

NaF

sodium fluoride

¹Σ

C_∞v

497

NaF⁺

sodium fluoride cation

²Σ

C_∞v

498

NaCl

Sodium Chloride

¹Σ

C_∞v

499

LiBr

Lithium Bromide

¹Σ

C_∞v

500

LiF⁺

lithium fluoride cation

²Π

C_∞v

501

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

502

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

503

TiCl

Titanium Monochloride

⁴Σ

C_∞v

504

ZnF

Zinc monofluoride

²Σ

C_∞v

505

CaBr

Calcium monobromide

506

Boron monofluoride

¹Σ

C_∞v

507

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

508

AlCl

Aluminum monochloride

¹Σ

C_∞v

509

ScF

Scandium monofluoride

¹Σ

C_∞v

510

BBr

Boron monobromide

¹Σ

C_∞v

511

GaF

Gallium monofluoride

¹Σ

C_∞v

512

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

513

AlBr

Aluminum monobromide

514

GaCl

Gallium monochloride

¹Σ_G

C_∞v

515

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

516

GaBr

Gallium monobromide

517

Fluoromethylidyne

²Π

C_∞v

518

SiF

silicon monofluoride

²Π

C_∞v

519

SiF^-

silicon monofluoride anion

³Σ

C_∞v

520

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

521

SiCl

Clorosilylidyne

²Π

C_∞v

522

CBr

Carbon monobromide

²Π

C_∞v

523

GeF

Germanium monofluoride

²Π

C_∞v

524

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

525

GeCl

Germanium monochloride

²Π

C_∞v

526

GeCl⁺

Germanium monochloride cation

527

SiBr

Silicon monobromide

²Π

C_∞v

528

SiBr⁺

Silicon monobromide cation

529

NCl

nitrogen monochloride

³Σ

C_∞v

530

AsF

Arsenic monofluoride

³Σ

C_∞v

531

AsF

Arsenic monofluoride

¹Δ

C_∞v

532

NBr

nitrogen monobromide

³Σ^-

C_∞v

533

AsCl

Arsenic monochloride

³Σ

C_∞v

534

PBr

Phosphorus monobromide

535

Oxygen monofluoride

²Π

C_∞v

536

ClO

Monochlorine monoxide

²Π

C_∞v

537

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

538

Monosulfur monofluoride

²Π

C_∞v

539

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

540

SCl

sulfur monochloride

²Π

C_∞v

541

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

542

BrO

Bromine monoxide

²Π

C_∞v

543

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

544

BrO⁺

Bromine monoxide cation

545

SeF

Selenium monofluoride

²Π

C_∞v

546

SBr

Sulfur monobromide radical

547

SBr⁺

Sulfur monobromide cation

548

SeCl

Selenium monochloride

²Π

C_∞v

549

SeBr

Selenium monobromide

550

BrCl

Bromine monochloride

¹Σ

C_∞v

551

F₂

Fluorine diatomic

¹Σ_g

D_∞h

552

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

553

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

554

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

555

ClF⁺

clorine monofluoride cation

²Π

C_∞v

556

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

557

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

558

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

559

BrF

Bromine monofluoride

¹Σ

C_∞v

560

Br₂

Bromine diatomic

¹Σ_g

D_∞h

561

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

562

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

563

HCF

Fluoromethylene

¹A^'

C_s

564

HCF

Fluoromethylene

³A^"

C_s

565

HCCl

Chloromethylene

¹A^'

C_s

566

HCCl

Chloromethylene

³A^"

C_s

567

HSiF

fluorosilylene

568

HSiCl

Chlorosilylene

569

HSiBr

monobromosilylene

570

CHBr

bromomethylene

¹A^'

C_s

571

CHBr

bromomethylene

³A^"

C_s

572

HOF

Hypofluorous acid

¹A^'

C_s

573

HOCl

hypochlorous acid

¹A^'

C_s

574

HOCl⁺

hypochlorous acid cation

575

HOBr

Hypobromous acid

¹A^'

C_s

576

HOBr⁺

Hypobromous acid cation

²A^"

C_s

577

F₂H⁺

Fluorine, protonated

¹A^'

C_s

578

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

579

ClFH⁺

Chlorine fluoride, F-protonated

580

FClH⁺

Chlorine fluoride, Cl-protonated

581

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

582

CH₂Br

bromomethyl radical

²A^'

C_s

583

CH₂Br

bromomethyl radical

584

CH₂F

fluoromethyl radical

²A

C_s

585

CH₂F⁺

fluoromethyl cation

586

CH₂Cl⁺

chloromethyl cation

587

CH₂Cl

chloromethyl radical

²A^'

C_s

588

CH₂Cl

chloromethyl radical

²B₁

C_2v

589

NH₂Cl

chloramine

¹A^'

C_s

590

CH₃F⁺

methyl fluoride cation

591

CD₃F

methylfluoride-d3

¹A₁

C_3v

592

CH₃F

Methyl fluoride

¹A₁

C_3v

593

CD₃Cl

methyl chloride d3

¹A₁

C_3v

594

CH₃Cl

Methyl chloride

¹A₁

C_3v

595

CH₃Cl⁺

Methyl chloride cation

596

SiH₃F

monofluorosilane

¹A₁

C_3v

597

SiH₃Cl

chlorosilane

¹A₁

C₁

598

CH₃Br

methyl bromide

¹A₁

C_3v

599

GeH₃F

monofluorogermane

600

GeH₃Cl

monochlorogermane

601

SiH₃Br

bromosilane

¹A₁

C_3v

602

NH₃Cl⁺

protonated monochloroammonia

603

CH₃ClH⁺

methyl chloride, protonated

604

NH₄Cl

Ammonium chloride

605

LiNe⁺

Lithium Neon cation

606

Ne₂

Neon diatomic

¹Σ_g

D_∞h

607

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

608

Ar₂

Argon diatomic

¹S_g

D_∞h

609

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

610

Li₃

Lithium trimer

²B₂

C_2v

611

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

612

C₃

carbon trimer

¹Σ_g

D_∞h

613

C₃

carbon trimer

¹A₁

C_2v

614

SiC₂

Silicon dicarbide

615

C₃H₃

cyclopropenyl radical

²A^'

C_s

616

C₃H₄

cyclopropene

¹A₁

C_2v

617

CH₂CCH₂

allene

¹A₁

D_2d

618

CH₃CCH

propyne

¹A^'

C_3v

619

C₃H₅

Allyl radical

²A₂

C_2v

620

C₃H₅

Allyl radical

²A^"

C_s

621

C₃H₅⁺

Allyl cation

¹A₁

C_2v

622

CH₃CHCH

1-propenyl radical

²A^'

C_s

623

C₃H₆

Cyclopropane

¹A₁^'

D_3h

624

CH₂CHCH₃

Propene

¹A^'

C_s

625

C₃H₇

n-Propyl radical

²A^"

C₁

626

C₃H₇⁺

cyclopropane, protonated

627

CH₃CHCH₃

Isopropyl radical

²A

C₂

628

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

629

C₃H₈

Propane

¹A₁

C_2v

630

Si₃H₈

trisilane

631

LiCN

lithium cyanide

¹Σ

C*V LiCN

632

LiCN

lithium cyanide

¹A^'

C_s

633

LiCN

lithium cyanide

¹Σ

C*V LiNC

634

NaCN

Sodium Cyanide

¹Σ

C_∞v

635

NaCN

Sodium Cyanide

¹A

C_s

636

NaCN

Sodium Cyanide

¹Σ

C_∞v

637

KCN

Potassium cyanide

¹Σ

C_∞v

638

KCN

Potassium cyanide

¹Σ

C_∞v

639

KCN

Potassium cyanide

¹A^'

C_s

640

ZnCN

Zinc monocyanide

²Σ

C_∞v

641

ZnNC

Zinc isocyanide

²Σ

C_∞v

642

AlCN

Aluminum monocyanide

643

AlNC

Aluminum isocyanide

644

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

645

CNN

Diazocarbene

646

NCN

Cyanoimidogen

³Σ_g

D_∞h

647

NCN

Cyanoimidogen

¹Σ_g

D_∞h

648

N₃

azide radical

²Π_g

D_∞h

649

N₃⁺

azide cation

³Σ_g

D_∞h

650

N₃⁺

azide cation

³Σ

C_∞v

651

HCCN

cyanomethylene

³A^"

C_s

652

HCCN

cyanomethylene

³Σ

C_∞v

653

HCCN

cyanomethylene

654

HN₃

hydrogen azide

¹A^'

C_s

655

HN₃⁺

Hydrazoic acid cation

656

HNCNH

diiminomethane

¹A

C₂

657

NH₂CN

cyanamide

¹A₁

C_2v

658

HNNNH⁺

1,2-Triazadienium

659

NH₂NN⁺

hydrazoic acid, protonated

660

CH₃CN

Acetonitrile

¹A₁

C_3v

661

CH₃CN^-

acetonitrile anion

²E

C_3v

662

CH₃CN^-

acetonitrile anion

²A^'

C_s

663

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

664

CHNCH₂

2H-Azirine

665

CHNHCH

1H-Azirine

666

H₂CCNH

Ethenimine

667

H₂CNCH

methyleneaminomethylene

668

HCCNH₂

Ethynamine

669

HCNCH₂⁺

2H-Azirine cation

670

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

671

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

672

NH₂CNH⁺

cyanamide, cn protonated

673

NH₃CN⁺

cyanamide, amine protonated

674

CH₂CHNH

vinylazine

²A^"

CS cis

675

CH₂CHNH

vinylazine

²A^"

CS trans

676

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

677

CH₃CHNH

ethanimine

¹A^'

CS NH down

678

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

679

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

680

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

681

CH₃CH₂NH₂

Ethylamine

682

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

683

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

684

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

685

Li₂O

dilithium oxide

¹Σ_g

D_∞h

686

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

687

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

688

Li₂S

dilithium sulfide

¹A₁

C_2v

689

Na₂O

disodium monoxide

¹Σ_g

Linear

690

Na₂O

disodium monoxide

¹A₁

C_2v

691

Na₂S

Sodium sulfide

692

Na₂S

Sodium sulfide

693

LiO₂

Lithium dioxide

694

NaO₂

Sodium superoxide

695

CCO

Dicarbon monoxide

³Σ

C_∞v

696

CCO

Dicarbon monoxide

¹Π

C_∞v

697

NCO

isocyanato radical

²Π

C_∞v

698

N₂O

Nitrous oxide

¹Σ

C_∞v

699

N₂O^-

Nitrous oxide anion

²A^'

C_s

700

NNS

Nitrogen sulfide

¹Σ

C_∞v

701

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

702

CO₂

Carbon dioxide

¹Σ_g

D_∞h

703

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

704

OCS

Carbonyl sulfide

¹Σ

C_∞v

705

CS₂

Carbon disulfide

¹Σ_g

D_∞h

706

CS₂^-

Carbon disulfide anion

²A₁

C_2v

707

TiO₂

Titanium dioxide

¹A₁

C_2v

708

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

709

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

710

OCSe

Carbonyl selenide

¹Σ

C_∞v

711

SCSe

Carbon sulfide selenide

712

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

713

CSe₂

Carbon diselenide

¹A₁

D_∞h

714

NO₂

Nitrogen dioxide

²A₁

C_2v

715

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

716

NSO

sulfinyl amidogen

717

SNO

Nitrogen oxide sulfide

718

AsO₂

Aresenic dioxide

²A₁

C_2v

719

O₃

Ozone

¹A₁

C_s

720

SO₂

Sulfur dioxide

¹A₁

C_2v

721

SSO

Disulfur monoxide

¹A^'

C_s

722

S₃

Sulfur trimer

¹A₁

C_2v

723

S₃

Sulfur trimer

724

S₃^-

Sulfur trimer anion

²B₁

C_2v

725

S₃⁺

Sulfur trimer cation

²B₂

C_2v

726

SeO₂

Selenium dioxide

¹A₁

C_2v

727

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

728

HCCO

ketenyl radical

²Π

C_∞v

729

HCCO

ketenyl radical

²A^"

C_s

730

HCNO

fulminic acid

¹Σ

C_∞v

731

HCNO

fulminic acid

¹A^'

C_s

732

HNCS

Isothiocyanic acid

733

HSCN

thiocyanic acid

¹A^'

C_s

734

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

735

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

736

HCOO

formate neutral radical

²A^'

C_s

737

HOCO

Hydrocarboxyl radical

¹A^'

cis

738

HOCO

Hydrocarboxyl radical

¹A^'

trans

739

O₃H⁺

protonated ozone

¹A^'

C_s

740

O₃H⁺

protonated ozone

741

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

742

C₂H₂O

Oxirene

¹A₁

C_2v

743

CH₂CO

Ketene

¹A₁

C_2v

744

CH₂CS

Thioketene

745

Be(OH)₂

Beryllium hydroxide

746

Be(OH)₂

Beryllium hydroxide

747

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

748

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

749

NH₂NO

Nitrosamide

¹A

C₁

750

H₂COO

Dioxymethyl radical

²A^'

C_s

751

H₂COO⁺

dioxymethyl cation

²A^'

C_s

752

HCOOH

Formic acid

¹A^'

C_s

753

HCOOH

Formic acid

754

H₂O₃

Hydrogen trioxide

¹A

C₂

755

HSSSH

trisulfane

¹A

C₂

756

HSSSH

trisulfane

¹A^'

C_s

757

NaOCH₃

Sodium methoxide

¹A₁

C_3v

758

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

759

BH₃CO

Borane carbonyl

¹A₁

C_3v

760

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

761

CH₂COH⁺

ketene, protonated

762

CH₂NOH

formaldoxime

¹A^'

C_s

763

CH₃NO

nitrosomethane

¹A^'

C_s

764

CHONH₂

formamide

¹A^'

Planar

765

CHONH₂

formamide

¹A

Non-Planar

766

CNOH₃

1,2-oxaziridine

¹A

C₁

767

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

768

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

769

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

770

CHSNH₂

thioformamide

771

NHCHSH

Methanimidothioic acid

772

C₂H₄O

Ethylene oxide

¹A₁

C_2v

773

C₂H₄O⁺

ethylene oxide cation

774

CH₃CHO

Acetaldehyde

¹A^'

C_s

775

CH₃CHO⁺

acetaldehyde cation

776

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

777

C₂H₄S

Thiirane

¹A₁

C_2v

778

CH₂CHSH

Ethenethiol

779

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

780

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

781

NH₂CHOH⁺

Formamide, O-protonated

782

CH₂(OH)₂

methanediol

¹A

C₂

783

CH₃SSH

Hydrogen methyl disulfide

784

HSCH₂SH

Methanedithiol

785

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

786

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

787

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

788

CH₃CH₂O

Ethoxy radical

²A^'

C_s

789

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

790

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

791

CH₃OCH₂

methoxymethyl radical

²A

C₁

792

NH₂CH₂OH

aminomethanol

793

CH₃CH₂OH

Ethanol

¹A^'

C_s

794

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

795

CH₃CH₂SH

ethanethiol

¹A^'

C_s

796

CH₃CH₂SH

ethanethiol

¹A

C₁

797

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

798

CH₃SCH₃⁺

dimethyl sulfide cation

799

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

800

CuF₂

Copper difluoride

²Π_g

D_∞h

801

CNF

iso cyanogen fluoride

¹Σ

C_∞v

802

BrCN

Cyanogen bromide

¹Σ

C_∞v

803

FBO

Boron monofluoride monoxide

804

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

805

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

806

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

807

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

808

BeBr₂

Beryllium bromide

809

CaBr₂

Calcium dibromide

810

FCO

Carbonyl fluoride

²A^'

C_s

811

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

812

ClCO

carbonyl monochloride

²A^'

C_s

813

BF₂

Boron difluoride radical

²A₁

C_2v

814

FNO

Nitrosyl fluoride

¹A^'

C_s

815

ClNO

Nitrosyl chloride

¹A^'

C_s

816

FNS

Thionitrosyl fluoride

¹A^'

C_s

817

FSN

Thiazyl fluoride

¹A^'

C_s

818

OPCl

Phosphorus oxychloride

819

CF₂

Difluoromethylene

¹A₁

D_∞h

820

CFCl

chlorofluoromethylene

¹A^'

C_s

821

SiF₂

Silicon difluoride

¹A₁

C_2v

822

SiF₂

Silicon difluoride

³B₁

C_2v

823

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

824

GeF₂

Germanium difluoride

¹A₁

C_2v

825

GeCl₂

Germanium dichloride

¹A₁

C_2v

826

CBr₂

dibromomethylene

¹A₁

C_2v

827

CBr₂

dibromomethylene

³B₁

C_2v

828

FOO⁺

Fluorine dioxide cation

829

OClO

Chlorine dioxide

²B₁

D_∞h

830

OClO^-

Chlorine dioxide anion

¹A^'

C_s

831

ClSO

Sulfur chloride oxide

²A^"

C_s

832

BrOO

Bromine dioxide

833

OBrO

Bromine dioxide radical

²B₁

C_2v

834

PF₂

Phosphorus difluoride

835

PF₂⁺

Phosphorus difluoride cation

836

FClO

chlorosyl fluoride

¹A^'

C_s

837

ClOF

Chlorine hypofluorite

¹A^'

C_s

838

SF₂

sulfur difluoride

¹A₁

C_2v

839

SF₂^-

sulfur difluoride anion

²A^'

C_s

840

SF₂^-

sulfur difluoride anion

²Π

D_∞h

841

SCl₂

Sulfur dichloride

¹A₁

C_2v

842

SeF₂

Selenium difluoride

843

SeCl₂

Selenium Dichloride

844

SBr₂

Sulfur dibromide

845

SeBr₂

Selenium dibromide

846

F₃^-

trifluoride anion

¹Σ_g

D_∞h

847

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

848

Br₃^-

tribromide anion

849

SFCl

Sulfur chloride fluoride

850

HCCF

Fluoroacetylene

¹Σ

C_∞v

851

HCCCl

Chloroacetylene

¹Σ

C_∞v

852

HCCBr

bromoacetylene

¹Σ

C_∞v

853

HFCO⁺

formyl fluoride cation

²A^'

C_s

854

CHCl₂

dichloromethyl radical

²B₁

C_2v

855

CHCl₂

dichloromethyl radical

²A^'

C_s

856

CHF₂

difluoromethyl radical

²A

C_s

857

CHF₂⁺

difluoromethyl cation

858

CHFCl

Chlorofluoromethyl radical

859

CHFCl⁺

Chlorofluoromethyl cation

860

CHCl₂⁺

dichloromethyl cation

861

CHBr₂

dibromomethyl radical

862

NHF₂

difluoramine

863

NHCl₂

dichloroamine

864

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

865

SiH₂F₂

difluorosilane

866

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

867

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

868

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

869

CH₂Br₂

dibromomethane

¹A₁

C_2v

870

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

871

CH₃MgBr

Methyl Magnesium Bromide

872

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

873

CH₂FOH

fluoromethanol

874

CH₃OCl

methyl hypochlorite

¹A^'

C_s

875

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

876

CHClCH₃

1-chloroethyl radical

²A

C₁

877

C₂H₅Br

Ethyl bromide

¹A^'

C_s

878

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

879

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

880

C₄

Carbon tetramer

³Σ_g

D_∞h

881

C₄

Carbon tetramer

882

C₄H₂

Diacetylene

¹Σ_g

D_∞h

883

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

884

C₄H₄

cyclobutadiene

¹A_g

D_2h

885

C₄H₄

Tetrahedrane

886

C₄H₆

1-Methylcyclopropene

¹A

C₁

887

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

888

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

889

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

890

C₄H₈

methylcyclopropane

¹A^'

C_s

891

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

892

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

893

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

894

Li₃N

trilithium nitride

¹A^'

D_3h

895

Li₃N

trilithium nitride

¹A₁

C_3v

896

C₂N₂

Cyanogen

¹Σ_g

D_∞h

897

As₄

Arsenic tetramer

¹A₁

T_d

898

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

899

H₂CNCN

cyanamide, methylene

900

HNCCNH

Ethenediimine

901

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

902

CH₃N₃

methyl azide

¹A^'

C_s

903

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

904

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

905

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

906

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

907

C₂H₅CN

ethyl cyanide

¹A^'

C_s

908

CH₅N₃

Guanidine

¹A

C₁

909

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

910

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

911

H₂NCHCHNH₂

diaminoethylene

912

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

913

CH₆N₃⁺

guanidinium

¹A₁

D₃

914

CH₇N₃

triaminomethane

915

C₄H₈

cyclobutane

¹A₁

D_2d

916

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

917

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

918

N(SiH₃)₃

trisilylamine

919

(CH₃)₃NH⁺

protonated trimethyl amine

920

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

921

K₂O₂

dipotassium dioxide

922

C₃O

Tricarbon monoxide

¹Σ

C_∞v

923

ONNO

NO dimer

¹A_g

trans C2H

924

ONNO

NO dimer

¹A₁

cis C2V

925

S₂N₂

Disulfur dinitride

¹A_G

D_2h

926

CS₃^--

Carbonotrithioate

927

NO₃^-

nitrate anion

¹A₁^'

D_3h

928

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

929

SO₃

Sulfur trioxide

¹A₁^'

D_3h

930

SO₃^--

Sulfate dianion

931

SeO₃

selenium trioxide

¹A₁^'

D_3h

932

S₄

Sulfur tetramer

933

S₄

Sulfur tetramer

934

S₄

Sulfur tetramer

935

HNO₃

Nitric acid

¹A^'

C_s

936

HSO₃

Hydroxysulfonyl radical

²A

C₁

937

NH₂NO₂

nitramide

¹A^'

C_s

938

C₃H₂O

Propadienal

939

C₃H₂O

Propadienal

940

C₂H₂O₂

Ethanedial

¹A_g

C_2h

941

H₂CO₃

Carbonic acid

¹A₁

C_2v

942

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

943

H₂SO₃

Sulfurous acid

¹A^'

C_s

944

C₂H₃NO

Nitrosoethylene

945

CH₃NCO

methylisocyante

946

HOCH₂CN

cyanomethanol

947

CH₃NO₂

Methane, nitro-

¹A^'

C_s

948

NH₂COOH

Carbamic acid

¹A^'

C_s

949

NH₂COOH

Carbamic acid

¹A

C₁

950

H₃AlO₃

Aluminum hydroxide

951

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

952

CH₂CHCHO

Acrolein

¹A^'

C_s

953

CH₂CHCHO

Acrolein

954

NH₂CONH₂

Urea

¹A

C₂

955

NH₂CONH₂

Urea

¹A^'

C_s

956

NH₂CONH₂

Urea

¹A₁

C_2v

957

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

958

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

959

CH₃COCH₂

Acetonyl radical

²A^"

C_s

960

CH₂C(OH)NH₂

1-amino vinyl alchohol

961

CH₃C(OH)=NH

Ethaninidic acid

962

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

963

HCONHCH₃

N-methylformamide

¹A^'

CS cis

964

HCONHCH₃

N-methylformamide

¹A^'

CS trans

965

CH₃CSNH₂

Ethanethioamide

966

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

967

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

968

C₂H₅OO

ethylperoxy radical

²A^'

C_s

969

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

970

C₃H₅OH

Cyclopropanol

¹A

C₁

971

C₃H₆O

2-Propen-1-ol

¹A

C₁

972

C₃H₆O

Acetone enol

¹A^'

C_s

973

C₃H₆O

Oxetane

¹A₁

C_2v

974

C₃H₆O

Oxetane

¹A^'

C_s

975

CH₃CH₂CHO

Propanal

¹A^'

C_s

976

CH₃COCH₃

Acetone

¹A₁

C_2v

977

CH₃COCH₃^-

acetone anion

²A^'

C_s

978

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

979

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

980

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

981

C₃H₇OH

1-Propanol

982

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

983

Li₂F₂

Lithium fluoride dimer

984

FNO₂

Nitryl fluoride

¹A₁

C_2v

985

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

986

ClONO

chlorine nitrite

¹A^'

CS cis

987

CF₂O

Carbonic difluoride

¹A₁

C_2v

988

CF₂O⁺

Carbonic difluoride cation

989

Cl₂CS

Thiophosgene

¹A₁

C_2v

990

BF₃

Borane, trifluoro-

¹A^'

D_3h

991

BF₃⁺

boron trifluoride cation

²B₂

C_2v

992

BF₃⁺

boron trifluoride cation

993

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

994

BClF₂

Chlorodifluoroborane

995

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

996

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

997

BCl₃⁺

Boron Trichloride cation

998

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

999

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1000

BBr₃

Boron tribromide

¹A₁^'

D_3h

1001

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1002

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1003

CF₂Cl

difluorochloromethyl radical

1004

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1005

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1006

CFCl₂

dichlorofluoromethyl radical

1007

CBr₃

tribromomethyl radical

1008

FOOF

Perfluoroperoxide

¹A

C₂

1009

ClO₂F

Chloryl fluoride

¹A^'

C_s

1010

F₂SO

Thionyl Fluoride

¹A^'

C_s

1011

ClOOCl

Dichlorine dioxide

¹A

C₂

1012

SSCl₂

Thiothionyl chloride

1013

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1014

NCl₃

nitrogen trichloride

¹A₁

C_3v

1015

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1016

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1017

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1018

SF₃

Sulfur trifluoride

²A^'

C_s

1019

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1020

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1021

HClO₃

Chloric Acid

¹A^'

C_s

1022

HClO₃

Chloric Acid

¹A

C₁

1023

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1024

SiHF₃

trifluorosilane

1025

CDCl₃

trichloromethane-d

¹A₁

C_3v

1026

CHCl₃

Chloroform

¹A₁

C_3v

1027

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1028

CHFClBr

fluorochlorobromomethane

¹A

C₁

1029

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1030

CHBr₂F

dibromofluoromethane

1031

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1032

AsF₃H⁺

Arsenic trifluoride, protonated

1033

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1034

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1035

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1036

CHBrCHBr

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

1037

CHBrCHBr

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

1038

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1039

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1040

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1041

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1042

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1043

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1044

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1045

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1046

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1047

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1048

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1049

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1050

CH₂CHCH₂F

Allyl Fluoride

1051

CH₂CHCH₂F

Allyl Fluoride

1052

CH₃CHCHF

trans-1-Fluoro-1-propene

1053

CH₂FCH₂OH

2-fluoroethanol

1054

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1055

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1056

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1057

CH₂FCH₂CH₃

1-Fluoropropane

1058

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1059

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1060

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1061

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1062

B₅H₉

pentaborane9

1063

C₅H₄

pentatetraene

1064

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1065

C₅H₆

Propellane

¹A₁

D_3h

1066

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1067

C₅H₈

1-pentyne

¹A^'

C_s

1068

C₅H₈

Bicyclo[1.1.1]pentane

1069

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1070

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1071

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1072

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1073

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1074

C₄H₄N

pyrrolide radical

²A₂

C_2v

1075

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1076

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1077

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1078

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1079

C₄H₅N

Pyrrole

¹A₁

C_2v

1080

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1081

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1082

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1083

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1084

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1085

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1086

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1087

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1088

B₂O₃

diboron trioxide

1089

B₂O₃

diboron trioxide

1090

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1091

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1092

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1093

HOONO₂

peroxy nitric acid

¹A

C₁

1094

HSO₄^-

bisulfate anion

¹A^'

C_s

1095

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1096

CHOCOOH

oxo acetic acid

¹A^'

C_s

1097

CHOOCHO

diformyl ether

1098

H₂SeO₄

Selenic acid

¹A

C₂

1099

C₃H₃NO

Isoxazole

¹A^'

C_s

1100

C₃H₃NO

Oxazole

¹A^'

C_s

1101

C₃H₃NS

Thiazole

1102

H₃PO₄

Phosphoric Acid

¹A

C₃

1103

C₄H₄O

Furan

¹A₁

C₂

1104

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1105

C₄H₄Se

selenophene

1106

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1107

HOCHCCHOH

allenediol

¹A

C₂

1108

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1109

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1110

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1111

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1112

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1113

CH₂CHSCHCH₂

Divinyl sulfide

1114

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1115

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1116

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1117

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1118

C₄H₁₀O

1-Butanol

¹A^'

C_s

1119

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1120

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1121

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1122

C₄H₉SH

1-Butanethiol

1123

ClONO₂

Chlorine nitrate

¹A^'

C_s

1124

BrONO₂

Bromine nitrate

¹A^'

C_s

1125

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1126

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1127

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1128

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1129

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1130

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1131

CCl₄

Carbon tetrachloride

¹A₁

T_d

1132

CBrCl₂F

bromodichlorofluoromethane

1133

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1134

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1135

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1136

CBr₂ClF

dibromochlorofluoromethane

1137

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1138

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1139

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1140

CBr₄

Carbon tetrabromide

¹A₁

T_d

1141

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1142

GeBr₄

Germanium tetrabromide

1143

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1144

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1145

SeF₄

Selenium tetrafluoride

1146

SCl₄

Sulfur tetrachloride

1147

HClO₄

perchloric acid

¹A

C_s

1148

CF₃OH

trifluoromethanol

¹A^'

C_s

1149

CH₂ClCCCl

1,3-dichloropropyne

1150

CHCl₂CCH

3,3-dichloropropyne

1151

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1152

CHCl₂CHO

dichloroacetaldehyde

1153

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1154

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1155

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1156

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1157

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1158

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1159

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1160

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1161

CH₂FCH₂CH₂F

1,3-difluoropropane

1162

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1163

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1164

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1165

C₂H₂N₂O

Furazan

1166

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1167

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1168

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1169

C₆H₅^-

phenyl anion

¹A₁

C_2v

1170

C₆H₆

Prismane

1171

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1172

C₆H₆

Benzene

¹A_1g

D_6h

1173

C₆H₆

Benzvalene

¹A₁

C_2v

1174

C₆H₆

Dewar Benzene

1175

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1176

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1177

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1178

C₆H₈

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

¹A^'

C_2h

1179

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1180

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1181

C₆H₁₂

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

¹A^'

C_s

1182

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1183

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1184

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1185

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1186

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1187

C₆H₁₂

hex-1-ene

¹A^'

C_s

1188

N₃P₃

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

1189

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1190

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1191

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1192

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1193

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1194

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1195

C₃H₂O₃

vinylene carbonate

1196

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1197

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1198

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1199

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1200

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1201

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1202

C₅H₆O

2H-Pyran

1203

C₅H₆O

2-methylfuran

¹A^'

C_s

1204

C₅H₆O

3-Methylfuran

¹A^'

C_s

1205

C₅H₆O

Pentadienal

1206

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1207

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1208

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1209

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1210

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1211

C₃H₇ONO

Propyl nitrite

¹A

C₁

1212

C₅H₈O

Cyclopentanone

¹A

C₂

1213

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1214

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1215

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1216

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1217

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1218

C₄F₂

difluorobutadiyne

1219

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1220

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1221

C₂ClF₃

Ethene, chlorotrifluoro-

1222

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1223

CFClCClF

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

¹A_G

C_2h

1224

CFClCFCl

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

¹A₁

C_2v

1225

C₂Br₄

tetrabromoethene

1226

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1227

SiF₅^-

silicon pentafluoride anion

1228

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1229

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1230

SF₅

Sulfur pentafluoride

²A₁

C_4v

1231

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1232

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1233

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1234

CHFClCHClF

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

¹A_G

C_i

1235

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1236

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1237

CHFClCHFCl

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

¹A

C₂

1238

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1239

CHCl₂CHCl₂

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

1240

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1241

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1242

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1243

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1244

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1245

C₄H₈O₂

Butanoic acid

¹A

C₁

1246

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1247

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1248

C₇H₁₄

cycloheptane

¹A

C₂

1249

CH(CN)₃

tricyanomethane

1250

HN=C=C(CN)₂

Dicyanoketenimine

1251

C₆H₁₅N

triethylamine

¹A

C₃

1252

C₅H₄O₂

furfural

¹A^'

OCCO cis

1253

C₅H₄O₂

furfural

¹A^'

OCCO trans

1254

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1255

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1256

C₅H₈O₂

Acetylacetone

¹A

C₂

1257

C₇H₁₀

Norbornene

1258

C₆H₁₂O

Oxepane

1259

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1260

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1261

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1262

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1263

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1264

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1265

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1266

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1267

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1268

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1269

C₈H₆

Calicene

¹A₁

C_2v

1270

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1271

C₈H₆

Pentalene

¹A_g

C_2h

1272

C₈H₈

cubane

¹A_1G

O_h

1273

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1274

C₈H₁₆

cyclooctane

¹A₁

D_4d

1275

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1276

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1277

S₄N₄

Tetrasulfur tetranitride

1278

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1279

C₅H₉NO₂

Proline

¹A

C₁

1280

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1281

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1282

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1283

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1284

CF₂ClCF₂Cl

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

¹A_g

C_2h

1285

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1286

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1287

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1288

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1289

C₆H₄Cl₂

1,4-dichlorobenzene

1290

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1291

C₉H₈

Indene

¹A^'

C_s

1292

C₉H₈

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

¹A₁

D_2d

1293

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1294

C₉H₂₀

Nonane

¹A₁

C_2v

1295

C(CN)₄

tetracyanomethane

¹A₁

T_d

1296

C₅H₄N₄

purine

¹A

C_s

1297

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1298

CH₃COC₆H₅

acetophenone

¹A

C₁

1299

C₃Cl₃N₃

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

¹A₁^'

D_3h

1300

C₃F₆

hexafluoropropene

1301

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1302

C₈H₁₈O

1-Octanol

1303

C₁₀H₈

Azulene

¹A₁

C_2v

1304

C₁₀H₈

naphthalene

¹A_g

D_2h

1305

C₁₀H₁₀

bullvalene

1306

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1307

C₁₀H₂₂

Decane

¹A_G

C_2h

1308

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1309

C₄F₆

perfluorobutadiene

¹A

C₂

1310

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1311

C₁₂H₈

biphenylene

¹A_g

D_2h

1312

C₁₂H₁₀

Heptalene

¹A

C₂

1313

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1314

S₂F₁₀

disulphur decafluoride

1315

C₁₃H₁₀

Fluorene

1316

C₁₄H₁₄

Bibenzyl

¹A

C₂

1317

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1318

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1319

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1320

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1321

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1322

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	LiN⁺	Lithium Nitride cation	lin+
138	BeN^-	Beryllium mononitride anion	ben-
139	BN^-	boron nitride anion	bn-
140	AlN^-	aluminum mononitride anion	aln-
141	AlN⁺	aluminum mononitride cation	aln+
142	BN⁺	boron nitride cation	bn+
143	AlN	Aluminum nitride	aln
144	CN⁺	Cyano cation	cn+
145	CP	Carbon monophosphide	cp
146	CP^-	carbon monophosphide anion	cp-
147	CP⁺	carbon monophosphide cation	cp+
148	SiN	Silicon nitride	sin
149	SiN^-	silicon mononitride anion	sin-
150	SiN⁺	silicon mononitride cation	sin+
151	SiP^-	Silicon monophosphide anion	sip-
152	SiP⁺	Silicon monophosphide cation	sip+
153	TiN	Titanium mononitride	tin
154	PN^-	phosphorus nitride anion	pn-
155	PN⁺	phosphorus nitride cation	pn+
156	P₂^-	phosphorus diatomic anion	p2-
157	P₂⁺	phosphorus diatomic cation	p2+
158	SbN	Antimony nitride	sbn
159	As₂	Arsenic diatomic	as2
160	HNB	hydrogen nitrogen boron	hnb
161	HNC	hydrogen isocyanide	hnc
162	HCN^-	Hydrogen cyanide anion	hcn-
163	HCP	Phosphaethyne	hcp
164	NNH	Dinitrogen monohydride	nnh
165	HPO	Hydrogen phosphorus oxide	hpo
166	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
167	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
168	H₂CN⁺	hydrocyanonium cation	h2cn+
169	HCNH⁺	N-protonated HCN	hcnh+
170	P₂H₄	Diphosphine	p2h4
171	CH₃PH₂	Methyl phosphine	ch3ph2
172	CH₃NH₃⁺	protonated methylamine	ch3nh3+
173	LiO^-	lithium oxide anion	lio-
174	LiO⁺	lithium oxide cation	lio+
175	NaO^-	sodium oxide anion	nao-
176	NaO⁺	sodium oxide cation	nao+
177	CuO	Copper Monoxide	cuo
178	BeO^-	Beryllium monoxide anion	beo-
179	BeS	beryllium sulfide	bes
180	MgO	magnesium oxide	mgo
181	MgO^-	magnesium oxide anion	mgo-
182	MgO⁺	magnesium oxide cation	mgo+
183	MgS	magnesium sulfide	mgs
184	MgS^-	magnesium sulfide anion	mgs-
185	MgS⁺	magnesium sulfide cation	mgs+
186	ZnO	zinc monoxide	zno
187	ZnS	Zinc sulfide	zns
188	BeS^-	Beryllium monosulfide anion	bes-
189	BeS⁺	Beryllium monosulfide cation	bes+
190	BO^-	boron monoxide anion	bo-
191	AlO	Aluminum monoxide	alo
192	AlO^-	Aluminum monoxide anion	alo-
193	AlO⁺	aluminum monoxide cation	alo+
194	BS	boron sulfide	bs
195	BS^-	boron monosulfide anion	bs-
196	BS⁺	boron monosulfide cation	bs+
197	AlS	Aluminum sulfide	als
198	AlS^-	aluminum monosulfide anion	als-
199	AlS⁺	aluminum monosulfide cation	als+
200	BO⁺	boron monoxide cation	bo+
201	CS	carbon monosulfide	cs
202	CS^-	carbon monosulfide anion	cs-
203	CS⁺	carbon monosulfide cation	cs+
204	SiO^-	silicon monoxide anion	sio-
205	SiO⁺	silicon monoxide cation	sio+
206	SiS^-	silicon monosulfide anion	sis-
207	SiS⁺	silicon monosulfide cation	sis+
208	CSe^-	Carbon monoselenide anion	cse-
209	CSe⁺	Carbon monoselenide cation	cse+
210	NS⁺	nitrogen sulfide cation	ns+
211	PO^-	phosphorus monoxide anion	po-
212	PO⁺	phosphorus monoxide cation	po+
213	PS^-	phosphorus monosulfide anion	ps-
214	PS⁺	phosphorus monosulfide cation	ps+
215	AsO	Arsenic monoxide	aso
216	SO^-	sulfur monoxide anion	so-
217	S₂^-	sulfur diatomic anion	s2-
218	S₂⁺	sulfur diatomic cation	s2+
219	SeO^-	selenium monoxide anion	seo-
220	SeO⁺	selenium monoxide cation	seo+
221	SeS	Selenium monosulfide	ses
222	SeS^-	selenium monosulfide anion	ses-
223	SeS⁺	selenium monosulfide cation	ses+
224	TeO	Tellurium monoxide	teo
225	Se₂^-	selenium diatomic anion	se2-
226	Se₂⁺	selenium diatomic cation	se2+
227	Te₂	Tellurium diatomic	te2
228	NaOH	sodium hydroxide	naoh
229	MgOH	magnesium hydroxide	mgoh
230	CaOH	Calcium monohydroxide	caoh
231	HCS	Thioformyl radical	hcs
232	HCS^-	Thioformyl anion	hcs-
233	HCS⁺	Thioformyl cation	hcs+
234	HNO^-	Nitrosyl hydride anion	hno-
235	HNS	Sulfur imide	hns
236	HO₂^-	Hydroperoxy anion	ho2-
237	CH₃O	Methoxy radical	ch3o
238	CH₃S	thiomethoxy	ch3s
239	CH₃SeH	Methane selenol	ch3seh
240	H₂ONH₃	Water Ammonia Dimer	h2onh3
241	LiCl^-	lithium chloride anion	licl-
242	LiCl⁺	lithium chloride cation	licl+
243	NaF^-	sodium fluoride anion	naf-
244	KF	Potassium Fluoride	kf
245	NaCl^-	sodium chloride anion	nacl-
246	NaCl⁺	sodium chloride cation	nacl+
247	KCl	Potassium Chloride	kcl
248	CuF	Copper monofluoride	cuf
249	LiBr^-	lithium bromide anion	libr-
250	LiBr⁺	lithium bromide cation	libr+
251	CuCl	Copper monochloride	cucl
252	NaBr	Sodium Bromide	nabr
253	NaBr^-	sodium bromide anion	nabr-
254	NaBr⁺	sodium bromide cation	nabr+
255	KBr	Potassium Bromide	kbr
256	LiI	Lithium Iodide	lii
257	NaI	Sodium Iodide	nai
258	KI	Potassium Iodide	ki
259	LiF^-	lithium fluoride anion	lif-
260	BeF	Beryllium monofluoride	bef
261	BeF⁺	Beryllium monofluoride cation	bef+
262	BeCl	beryllium monochloride	becl
263	MgF	Magnesium monofluoride	mgf
264	MgF^-	magnesium fluoride anion	mgf-
265	CaF	Calcium monofluoride	caf
266	MgCl	magnesium monochloride	mgcl
267	MgCl^-	magnesium monochloride anion	mgcl-
268	MgCl⁺	magnesium monochloride cation	mgcl+
269	CaCl	calcium monochloride	cacl
270	ZnF^-	Zinc monofluoride anion	znf-
271	ZnF⁺	Zinc monofluoride cation	znf+
272	ZnCl	Zinc monochloride	zncl
273	BeCl^-	beryllium monochloride anion	becl-
274	BeCl⁺	beryllium monochloride cation	becl+
275	BF^-	Boron monofluoride anion	bf-
276	BF⁺	Boron monofluoride cation	bf+
277	AlF^-	Aluminum monofluoride anion	alf-
278	AlF⁺	Aluminum monofluoride cation	alf+
279	BCl	boron monochloride	bcl
280	BCl^-	boron monochloride anion	bcl-
281	BCl⁺	boron monochloride cation	bcl+
282	AlCl^-	aluminum monochloride anion	alcl-
283	AlCl⁺	aluminum monochloride cation	alcl+
284	AlI	Aluminum monoiodide	ali
285	CF^-	carbon monofluoride anion	cf-
286	CF⁺	carbon monofluoride cation	cf+
287	CCl	carbon monochloride	ccl
288	CCl^-	carbon monochloride anion	ccl-
289	CCl⁺	carbon monochloride cation	ccl+
290	SiCl^-	silicon monochloride anion	sicl-
291	SiCl⁺	silicon monochloride cation	sicl+
292	NF	nitrogen fluoride	nf
293	NF^-	nitrogen monofluorine anion	nf-
294	NF⁺	nitrogen monofluoirde cation	nf+
295	NCl^-	nitrogen monochloride anion	ncl-
296	NCl⁺	nitrogen monochloride cation	ncl+
297	PF	phosphorus monofluoride	pf
298	PF^-	phosphorus monofluoride anion	pf-
299	PF⁺	phosphorus monofluoride cation	pf+
300	PCl	phosphorus chloride	pcl
301	PCl^-	phosphorus monochloride anion	pcl-
302	PCl⁺	phosphorus monochloride cation	pcl+
303	SbF	Antimony monofluoride	sbf
304	SbCl	Antimony monochloride	sbcl
305	FO^-	flourine oxide anion	fo-
306	FO⁺	fluorine monoxide cation	fo+
307	ClO^-	chlorine monoxide anion	clo-
308	SF^-	sulfur monofluoride anion	sf-
309	SCl^-	sulfur monochloride anion	scl-
310	IO	Iodine monoxide	io
311	ClF^-	clorine monofluoride anion	clf-
312	BrF^-	bromine fluoride anion	brf-
313	BrF⁺	bromine fluoride cation	brf+
314	BrCl^-	bromine chloride anion	brcl-
315	BrCl⁺	bromine chloride cation	brcl+
316	IF	Iodine monofluoride	if
317	ICl	Iodine monochloride	icl
318	IBr	Iodine monobromide	ibr
319	I₂	Iodine diatomic	i2
320	I₂⁺	Iodine diatomic cation	i2+
321	DOCl	Hypochlorous acid-d	docl
322	HOI	Hypoiodous acid	hoi
323	FHF	Hydrogen difluoride	fhf
324	NH₂F	monofluoroamine	nh2f
325	H₂F₂	Hydrogen fluoride dimer	h2f2
326	CH₃I	methyl iodide	ch3i
327	SiH₃I	Silyl Iodide	sih3i
328	C₃⁺	carbon trimer cation	c3+
329	C₃H₃	Propargyl radical	propargyl
330	C₃H₃^-	Propargyl anion	c3h3-
331	C₃H₃⁺	cyclopropenyl cation	cpr+
332	C₃H₃⁺	Propargyl cation	c3h3+
333	Zn(CH₃)₂	dimethyl zinc	dmz
334	SiH₂(CH₃)₂	dimethylsilane	dms
335	CuCN	Copper cyanide	cucn
336	N₃^-	azide anion	n3-
337	HCNN	diazomethyl radical	hcnn
338	CH₂N₂	diazirine	ch2n2
339	CH₂NN	diazomethane	ch2nn
340	CH₃NC	methyl isocyanide	ch3nc
341	NHCHNH₂	aminomethanimine	cn2h4
342	C₂H₅N	Aziridine	c2h5n
343	CH₂CHNH₂	aminoethene	aminoethene
344	CH₂NCH₃	N-methylmethanimine	nmm
345	NH₂BHNH₂	diaminoborane	nh2bhnh2
346	CH₃NHCH₃	Dimethylamine	ch3nhch3
347	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
348	CNO^-	fulminate	cno-
349	NCO^-	cyanate	nco-
350	SCN	thiocyanato radical	scn
351	SCN^-	thiocyanide anion	scn-
352	BO₂	Boron dioxide	bo2
353	BO₂^-	Boron dioxide anion	bo2-
354	BO₂⁺	Boron dioxide cation	bo2+
355	N₂O⁺	Nitrous oxide cation	n2o+
356	CO₂^-	Carbon dioxide anion	co2-
357	OCS⁺	Carbonyl sulfide cation	cos+
358	SiO₂	silicon dioxide	sio2
359	CS₂⁺	Carbon disulfide cation	cs2+
360	SCTe	Carbon sulfide Telluride	scte
361	NO₂^-	Nitrogen dioxide anion	no2-
362	PO₂	Phosphorus dioxide	po2
363	PO₂^-	Phosphorus dioxide anion	po2-
364	PO₂⁺	Phosphorus dioxide cation	po2+
365	O₃^-	Ozone anion	o3-
366	O₃⁺	Ozone cation	o3+
367	SO₂^-	Sulfur dioxide anion	so2-
368	SO₂⁺	Sulfur dioxide cation	so2+
369	TeO₂	Tellurium Dioxide	teo2
370	CS₂H⁺	Carbon disulfide, protonated	cs2h+
371	HNCO	Isocyanic acid	hnco
372	HOCN	cyanic acid	hocn
373	HCO₂^-	formate anion	hco2-
374	HNNO	nitrosoazane	hnno
375	HOCO⁺	Hydrocarboxyl cation	hoco+
376	HNO₂	Nitrous acid	hno2
377	HNO₂⁺	nitrous acid cation	hno2+
378	CH₂CO⁺	Ketene cation	ch2co+
379	HCCOH	ethynol	hccoh
380	CH₂O₂	Dioxirane	diox
381	CH₂CHO	Vinyloxy radical	ch2cho
382	CH₃CO	Acetyl radical	ch3co
383	CH₃CO^-	Acetyl anion	ch3co-
384	CH₃CO⁺	acetyl cation	ch3co+
385	CH₂OOH	CH2OOH radical	ch2ooh
386	CH₃OO	methylperoxy radical	ch3oo
387	CH₃OO^-	methylperoxy anion	ch3oo-
388	CH₃OO⁺	methylperoxy cation	ch3oo+
389	CH₂CHOH	ethenol	ch2choh
390	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
391	CH₃OOH	Methyl peroxide	ch3ooh
392	H₂OH₂CO	water formaldehyde dimer	h2oh2co
393	CH₃OHH₂O	methanol water dimer	ch3ohh2o
394	H₂OCH₃OH	water methanol dimer	h2och3oh
395	ZnF₂	Zinc difluoride	znf2
396	FCN	Cyanogen fluoride	fcn
397	ClCN	chlorocyanogen	clcn
398	ICN	Cyanogen iodide	icn
399	MgCl₂	Magnesium dichloride	mgcl2
400	ZnCl₂	Zinc dichloride	zncl2
401	CaF₂	Calcium difluoride	caf2
402	BrNO	Nitrosyl bromide	brno
403	INO	Nitrosyl iodide	ino
404	CF₂^-	Difluoromethylene anion	cf2-
405	CF₂⁺	Difluoromethylene cation	cf2+
406	CCl₂	dichloromethylene	ccl2
407	CCl₂^-	dichloromethylene anion	ccl2-
408	CCl₂⁺	dichloromethylene cation	ccl2+
409	SiCl₂	Dichlorosilylene	sicl2
410	FOO	Dioxygen monofluoride radical	foo
411	ClOO	chloroperoxy radical	cloo
412	ClOO⁺	chloroperoxy cation	cloo+
413	OClO⁺	Chlorine dioxide cation	oclo+
414	ClS₂	Sulfur chloride	cls2
415	NF₂	Difluoroamino radical	nf2
416	NF₂⁺	Difluoroamino cation	nf2+
417	F₂O	Difluorine monoxide	f2o
418	SF₂⁺	sulfur difluoride cation	sf2+
419	Cl₂O	Dichlorine monoxide	cl2o
420	BrOCl	Bromine hypochlorite	brocl
421	BrOBr	Bromine oxide	brobr
422	I₃^-	triiodide	i3-
423	HCCF⁺	fluoroacetylene cation	hccf+
424	HFCO	formyl fluoride	hfco
425	COHCl	Formyl chloride	cohcl
426	COHBr	Formyl bromide	cohbr
427	BHF₂	Difluoroborane	bhf2
428	BHCl₂	Borane, dichloro-	bhcl2
429	HOClO	Chlorous acid	hoclo
430	CH₂FCl	fluorochloromethane	ch2fcl
431	CH₂FI	fluoroiodomethane	ch2fi
432	CH₂ClI	chloroiodomethane	ch2cli
433	CH₂BrI	bromoiodomethane	ch2bri
434	CH₂I₂	Diiodomethane	ch2i2
435	CH₂CHF⁺	fluoroethene cation	ch2chf+
436	C₂H₃Cl	Ethene, chloro-	ch2chcl
437	C₂H₃Br	vinyl bromide	c2h3br
438	C₂H₃I	Vinyl iodide	c2h3i
439	C₂H₅F	fluoroethane	c2h5f
440	CH₃CH₂Cl	Ethyl chloride	c2h5cl
441	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
442	C₂H₅I	Ethyl iodide	c2h5i
443	XeF₂	Xenon difluoride	xef2
444	C₄⁺	Carbon tetramer cation	c4+
445	C₂H₃CCH	1-Buten-3-yne	c2h3cch
446	H₂CCCCH₂	Butatriene	h2cccch2
447	C₄H₆	Cyclobutene	c822355
448	C₄H₆	Methylenecyclopropane	c6142730
449	CH₂CCHCH₃	1,2-Butadiene	butad12
450	CH₃CCCH₃	2-Butyne	c503173
451	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
452	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
453	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
454	B(CH₃)₃	trimethylborane	bme3
455	Al(CH₃)₃	trimethyl aluminum	tma
456	C(CH₃)₃	Tert-butyl radical	tbutyl
457	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
458	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
459	CH₃CH(CH₃)CH₃	Isobutane	isobutane
460	SiH(CH₃)₃	trimethylsilane	trimsi
461	C₂N₂⁺	Cyanogen cation	c2n2+
462	P₄	Phosphorus tetramer	p4
463	HCCCN	Cyanoacetylene	hcccn
464	C₃H₃N	acrylonitrile	ch2chcn
465	C₃H₇N	Cyclopropylamine	cpram
466	C₃H₇N	Azetidine	azet
467	C₂H₈N₂	Ethylenediamine	ethdiam
468	CH₃NHNHCH₃	dimethyl hydrazine	dmh
469	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
470	N(CH₃)₃	Trimethylamine	trimeam
471	As(CH₃)₃	trimethyl arsine	tmas
472	Li₂O₂	dilithium dioxide	li2o2
473	B₂O₂	Diboron dioxide	b2o2
474	CO₃^--	carbonate	co3--
475	NO₃	Nitrogen trioxide	no3
476	SO₃^-	Sulfur trioxide anion	so3-
477	SO₃⁺	Sulfur trioxide cation	so3+
478	TeO₃	Tellurium trioxide	teo3
479	HCO₃^-	bicarbonate anion	hco3-
480	C₂H₂CO	cyclopropenone	c2h2co
481	HCCCHO	2-propynal	hcccho
482	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
483	H₂CS₃	thiocarbonic acid	h2cs3
484	CH₃COO^-	acetate anion	ch3coo-
485	CH₃ONO	Methyl nitrite	ch3ono
486	H₃BO₃	Boric acid	h3bo3
487	C₃H₄O	2-Propyn-1-ol	c107197
488	C₃H₄O	allenol	c9000071
489	C₃H₄O	Cyclopropanone	cpone
490	C₃H₄O	Methylketene	c6004440
491	NH₂CONH₂⁺	Urea cation	urea+
492	NH₂CSNH₂	Thiourea	thiourea
493	C₂H₄O₂	1,3-dioxetane	c2h4o2
494	CH₃COOH	Acetic acid	ch3cooh
495	CH₃OCHO	methyl formate	ch3ocho
496	CHOCH₂OH	hydroxy acetaldehyde	haa
497	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
498	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
499	HCOOHH₂O	Formic acid water dimer	hcoohh2o
500	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh

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

LiN⁺

Lithium Nitride cation

lin+

138

BeN^-

Beryllium mononitride anion

ben-

139

BN^-

boron nitride anion

bn-

140

AlN^-

aluminum mononitride anion

aln-

141

AlN⁺

aluminum mononitride cation

aln+

142

BN⁺

boron nitride cation

bn+

143

AlN

Aluminum nitride

aln

144

CN⁺

Cyano cation

cn+

145

Carbon monophosphide

146

CP^-

carbon monophosphide anion

cp-

147

CP⁺

carbon monophosphide cation

cp+

148

SiN

Silicon nitride

sin

149

SiN^-

silicon mononitride anion

sin-

150

SiN⁺

silicon mononitride cation

sin+

151

SiP^-

Silicon monophosphide anion

sip-

152

SiP⁺

Silicon monophosphide cation

sip+

153

TiN

Titanium mononitride

tin

154

PN^-

phosphorus nitride anion

pn-

155

PN⁺

phosphorus nitride cation

pn+

156

P₂^-

phosphorus diatomic anion

p2-

157

P₂⁺

phosphorus diatomic cation

p2+

158

SbN

Antimony nitride

sbn

159

As₂

Arsenic diatomic

as2

160

HNB

hydrogen nitrogen boron

hnb

161

HNC

hydrogen isocyanide

hnc

162

HCN^-

Hydrogen cyanide anion

hcn-

163

HCP

Phosphaethyne

hcp

164

NNH

Dinitrogen monohydride

nnh

165

HPO

Hydrogen phosphorus oxide

hpo

166

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

167

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

168

H₂CN⁺

hydrocyanonium cation

h2cn+

169

HCNH⁺

N-protonated HCN

hcnh+

170

P₂H₄

Diphosphine

p2h4

171

CH₃PH₂

Methyl phosphine

ch3ph2

172

CH₃NH₃⁺

protonated methylamine

ch3nh3+

173

LiO^-

lithium oxide anion

lio-

174

LiO⁺

lithium oxide cation

lio+

175

NaO^-

sodium oxide anion

nao-

176

NaO⁺

sodium oxide cation

nao+

177

CuO

Copper Monoxide

cuo

178

BeO^-

Beryllium monoxide anion

beo-

179

BeS

beryllium sulfide

bes

180

MgO

magnesium oxide

mgo

181

MgO^-

magnesium oxide anion

mgo-

182

MgO⁺

magnesium oxide cation

mgo+

183

MgS

magnesium sulfide

mgs

184

MgS^-

magnesium sulfide anion

mgs-

185

MgS⁺

magnesium sulfide cation

mgs+

186

ZnO

zinc monoxide

zno

187

ZnS

Zinc sulfide

zns

188

BeS^-

Beryllium monosulfide anion

bes-

189

BeS⁺

Beryllium monosulfide cation

bes+

190

BO^-

boron monoxide anion

bo-

191

AlO

Aluminum monoxide

alo

192

AlO^-

Aluminum monoxide anion

alo-

193

AlO⁺

aluminum monoxide cation

alo+

194

boron sulfide

195

BS^-

boron monosulfide anion

bs-

196

BS⁺

boron monosulfide cation

bs+

197

AlS

Aluminum sulfide

als

198

AlS^-

aluminum monosulfide anion

als-

199

AlS⁺

aluminum monosulfide cation

als+

200

BO⁺

boron monoxide cation

bo+

201

carbon monosulfide

202

CS^-

carbon monosulfide anion

cs-

203

CS⁺

carbon monosulfide cation

cs+

204

SiO^-

silicon monoxide anion

sio-

205

SiO⁺

silicon monoxide cation

sio+

206

SiS^-

silicon monosulfide anion

sis-

207

SiS⁺

silicon monosulfide cation

sis+

208

CSe^-

Carbon monoselenide anion

cse-

209

CSe⁺

Carbon monoselenide cation

cse+

210

NS⁺

nitrogen sulfide cation

ns+

211

PO^-

phosphorus monoxide anion

po-

212

PO⁺

phosphorus monoxide cation

po+

213

PS^-

phosphorus monosulfide anion

ps-

214

PS⁺

phosphorus monosulfide cation

ps+

215

AsO

Arsenic monoxide

aso

216

SO^-

sulfur monoxide anion

so-

217

S₂^-

sulfur diatomic anion

s2-

218

S₂⁺

sulfur diatomic cation

s2+

219

SeO^-

selenium monoxide anion

seo-

220

SeO⁺

selenium monoxide cation

seo+

221

SeS

Selenium monosulfide

ses

222

SeS^-

selenium monosulfide anion

ses-

223

SeS⁺

selenium monosulfide cation

ses+

224

TeO

Tellurium monoxide

teo

225

Se₂^-

selenium diatomic anion

se2-

226

Se₂⁺

selenium diatomic cation

se2+

227

Te₂

Tellurium diatomic

te2

228

NaOH

sodium hydroxide

naoh

229

MgOH

magnesium hydroxide

mgoh

230

CaOH

Calcium monohydroxide

caoh

231

HCS

Thioformyl radical

hcs

232

HCS^-

Thioformyl anion

hcs-

233

HCS⁺

Thioformyl cation

hcs+

234

HNO^-

Nitrosyl hydride anion

hno-

235

HNS

Sulfur imide

hns

236

HO₂^-

Hydroperoxy anion

ho2-

237

CH₃O

Methoxy radical

ch3o

238

CH₃S

thiomethoxy

ch3s

239

CH₃SeH

Methane selenol

ch3seh

240

H₂ONH₃

Water Ammonia Dimer

h2onh3

241

LiCl^-

lithium chloride anion

licl-

242

LiCl⁺

lithium chloride cation

licl+

243

NaF^-

sodium fluoride anion

naf-

244

Potassium Fluoride

245

NaCl^-

sodium chloride anion

nacl-

246

NaCl⁺

sodium chloride cation

nacl+

247

KCl

Potassium Chloride

kcl

248

CuF

Copper monofluoride

cuf

249

LiBr^-

lithium bromide anion

libr-

250

LiBr⁺

lithium bromide cation

libr+

251

CuCl

Copper monochloride

cucl

252

NaBr

Sodium Bromide

nabr

253

NaBr^-

sodium bromide anion

nabr-

254

NaBr⁺

sodium bromide cation

nabr+

255

KBr

Potassium Bromide

kbr

256

LiI

Lithium Iodide

lii

257

NaI

Sodium Iodide

nai

258

Potassium Iodide

259

LiF^-

lithium fluoride anion

lif-

260

BeF

Beryllium monofluoride

bef

261

BeF⁺

Beryllium monofluoride cation

bef+

262

BeCl

beryllium monochloride

becl

263

MgF

Magnesium monofluoride

mgf

264

MgF^-

magnesium fluoride anion

mgf-

265

CaF

Calcium monofluoride

caf

266

MgCl

magnesium monochloride

mgcl

267

MgCl^-

magnesium monochloride anion

mgcl-

268

MgCl⁺

magnesium monochloride cation

mgcl+

269

CaCl

calcium monochloride

cacl

270

ZnF^-

Zinc monofluoride anion

znf-

271

ZnF⁺

Zinc monofluoride cation

znf+

272

ZnCl

Zinc monochloride

zncl

273

BeCl^-

beryllium monochloride anion

becl-

274

BeCl⁺

beryllium monochloride cation

becl+

275

BF^-

Boron monofluoride anion

bf-

276

BF⁺

Boron monofluoride cation

bf+

277

AlF^-

Aluminum monofluoride anion

alf-

278

AlF⁺

Aluminum monofluoride cation

alf+

279

BCl

boron monochloride

bcl

280

BCl^-

boron monochloride anion

bcl-

281

BCl⁺

boron monochloride cation

bcl+

282

AlCl^-

aluminum monochloride anion

alcl-

283

AlCl⁺

aluminum monochloride cation

alcl+

284

AlI

Aluminum monoiodide

ali

285

CF^-

carbon monofluoride anion

cf-

286

CF⁺

carbon monofluoride cation

cf+

287

CCl

carbon monochloride

ccl

288

CCl^-

carbon monochloride anion

ccl-

289

CCl⁺

carbon monochloride cation

ccl+

290

SiCl^-

silicon monochloride anion

sicl-

291

SiCl⁺

silicon monochloride cation

sicl+

292

nitrogen fluoride

293

NF^-

nitrogen monofluorine anion

nf-

294

NF⁺

nitrogen monofluoirde cation

nf+

295

NCl^-

nitrogen monochloride anion

ncl-

296

NCl⁺

nitrogen monochloride cation

ncl+

297

phosphorus monofluoride

298

PF^-

phosphorus monofluoride anion

pf-

299

PF⁺

phosphorus monofluoride cation

pf+

300

PCl

phosphorus chloride

pcl

301

PCl^-

phosphorus monochloride anion

pcl-

302

PCl⁺

phosphorus monochloride cation

pcl+

303

SbF

Antimony monofluoride

sbf

304

SbCl

Antimony monochloride

sbcl

305

FO^-

flourine oxide anion

fo-

306

FO⁺

fluorine monoxide cation

fo+

307

ClO^-

chlorine monoxide anion

clo-

308

SF^-

sulfur monofluoride anion

sf-

309

SCl^-

sulfur monochloride anion

scl-

310

Iodine monoxide

311

ClF^-

clorine monofluoride anion

clf-

312

BrF^-

bromine fluoride anion

brf-

313

BrF⁺

bromine fluoride cation

brf+

314

BrCl^-

bromine chloride anion

brcl-

315

BrCl⁺

bromine chloride cation

brcl+

316

Iodine monofluoride

317

ICl

Iodine monochloride

icl

318

IBr

Iodine monobromide

ibr

319

I₂

Iodine diatomic

320

I₂⁺

Iodine diatomic cation

i2+

321

DOCl

Hypochlorous acid-d

docl

322

HOI

Hypoiodous acid

hoi

323

FHF

Hydrogen difluoride

fhf

324

NH₂F

monofluoroamine

nh2f

325

H₂F₂

Hydrogen fluoride dimer

h2f2

326

CH₃I

methyl iodide

ch3i

327

SiH₃I

Silyl Iodide

sih3i

328

C₃⁺

carbon trimer cation

c3+

329

C₃H₃

Propargyl radical

propargyl

330

C₃H₃^-

Propargyl anion

c3h3-

331

C₃H₃⁺

cyclopropenyl cation

cpr+

332

C₃H₃⁺

Propargyl cation

c3h3+

333

Zn(CH₃)₂

dimethyl zinc

dmz

334

SiH₂(CH₃)₂

dimethylsilane

dms

335

CuCN

Copper cyanide

cucn

336

N₃^-

azide anion

n3-

337

HCNN

diazomethyl radical

hcnn

338

CH₂N₂

diazirine

ch2n2

339

CH₂NN

diazomethane

ch2nn

340

CH₃NC

methyl isocyanide

ch3nc

341

NHCHNH₂

aminomethanimine

cn2h4

342

C₂H₅N

Aziridine

c2h5n

343

CH₂CHNH₂

aminoethene

344

CH₂NCH₃

N-methylmethanimine

nmm

345

NH₂BHNH₂

diaminoborane

nh2bhnh2

346

CH₃NHCH₃

Dimethylamine

ch3nhch3

347

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

348

CNO^-

fulminate

cno-

349

NCO^-

cyanate

nco-

350

SCN

thiocyanato radical

scn

351

SCN^-

thiocyanide anion

scn-

352

BO₂

Boron dioxide

bo2

353

BO₂^-

Boron dioxide anion

bo2-

354

BO₂⁺

Boron dioxide cation

bo2+

355

N₂O⁺

Nitrous oxide cation

n2o+

356

CO₂^-

Carbon dioxide anion

co2-

357

OCS⁺

Carbonyl sulfide cation

cos+

358

SiO₂

silicon dioxide

sio2

359

CS₂⁺

Carbon disulfide cation

cs2+

360

SCTe

Carbon sulfide Telluride

scte

361

NO₂^-

Nitrogen dioxide anion

no2-

362

PO₂

Phosphorus dioxide

po2

363

PO₂^-

Phosphorus dioxide anion

po2-

364

PO₂⁺

Phosphorus dioxide cation

po2+

365

O₃^-

Ozone anion

o3-

366

O₃⁺

Ozone cation

o3+

367

SO₂^-

Sulfur dioxide anion

so2-

368

SO₂⁺

Sulfur dioxide cation

so2+

369

TeO₂

Tellurium Dioxide

teo2

370

CS₂H⁺

Carbon disulfide, protonated

cs2h+

371

HNCO

Isocyanic acid

hnco

372

HOCN

cyanic acid

hocn

373

HCO₂^-

formate anion

hco2-

374

HNNO

nitrosoazane

hnno

375

HOCO⁺

Hydrocarboxyl cation

hoco+

376

HNO₂

Nitrous acid

hno2

377

HNO₂⁺

nitrous acid cation

hno2+

378

CH₂CO⁺

Ketene cation

ch2co+

379

HCCOH

ethynol

hccoh

380

CH₂O₂

Dioxirane

diox

381

CH₂CHO

Vinyloxy radical

ch2cho

382

CH₃CO

Acetyl radical

ch3co

383

CH₃CO^-

Acetyl anion

ch3co-

384

CH₃CO⁺

acetyl cation

ch3co+

385

CH₂OOH

CH2OOH radical

ch2ooh

386

CH₃OO

methylperoxy radical

ch3oo

387

CH₃OO^-

methylperoxy anion

ch3oo-

388

CH₃OO⁺

methylperoxy cation

ch3oo+

389

CH₂CHOH

ethenol

ch2choh

390

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

391

CH₃OOH

Methyl peroxide

ch3ooh

392

H₂OH₂CO

water formaldehyde dimer

h2oh2co

393

CH₃OHH₂O

methanol water dimer

ch3ohh2o

394

H₂OCH₃OH

water methanol dimer

h2och3oh

395

ZnF₂

Zinc difluoride

znf2

396

FCN

Cyanogen fluoride

fcn

397

ClCN

chlorocyanogen

clcn

398

ICN

Cyanogen iodide

icn

399

MgCl₂

Magnesium dichloride

mgcl2

400

ZnCl₂

Zinc dichloride

zncl2

401

CaF₂

Calcium difluoride

caf2

402

BrNO

Nitrosyl bromide

brno

403

INO

Nitrosyl iodide

ino

404

CF₂^-

Difluoromethylene anion

cf2-

405

CF₂⁺

Difluoromethylene cation

cf2+

406

CCl₂

dichloromethylene

ccl2

407

CCl₂^-

dichloromethylene anion

ccl2-

408

CCl₂⁺

dichloromethylene cation

ccl2+

409

SiCl₂

Dichlorosilylene

sicl2

410

FOO

Dioxygen monofluoride radical

foo

411

ClOO

chloroperoxy radical

cloo

412

ClOO⁺

chloroperoxy cation

cloo+

413

OClO⁺

Chlorine dioxide cation

oclo+

414

ClS₂

Sulfur chloride

cls2

415

NF₂

Difluoroamino radical

nf2

416

NF₂⁺

Difluoroamino cation

nf2+

417

F₂O

Difluorine monoxide

f2o

418

SF₂⁺

sulfur difluoride cation

sf2+

419

Cl₂O

Dichlorine monoxide

cl2o

420

BrOCl

Bromine hypochlorite

brocl

421

BrOBr

Bromine oxide

brobr

422

I₃^-

triiodide

i3-

423

HCCF⁺

fluoroacetylene cation

hccf+

424

HFCO

formyl fluoride

hfco

425

COHCl

Formyl chloride

cohcl

426

COHBr

Formyl bromide

cohbr

427

BHF₂

Difluoroborane

bhf2

428

BHCl₂

Borane, dichloro-

bhcl2

429

HOClO

Chlorous acid

hoclo

430

CH₂FCl

fluorochloromethane

ch2fcl

431

CH₂FI

fluoroiodomethane

ch2fi

432

CH₂ClI

chloroiodomethane

ch2cli

433

CH₂BrI

bromoiodomethane

ch2bri

434

CH₂I₂

Diiodomethane

ch2i2

435

CH₂CHF⁺

fluoroethene cation

ch2chf+

436

C₂H₃Cl

Ethene, chloro-

ch2chcl

437

C₂H₃Br

vinyl bromide

c2h3br

438

C₂H₃I

Vinyl iodide

c2h3i

439

C₂H₅F

fluoroethane

c2h5f

440

CH₃CH₂Cl

Ethyl chloride

c2h5cl

441

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

442

C₂H₅I

Ethyl iodide

c2h5i

443

XeF₂

Xenon difluoride

xef2

444

C₄⁺

Carbon tetramer cation

c4+

445

C₂H₃CCH

1-Buten-3-yne

c2h3cch

446

H₂CCCCH₂

Butatriene

h2cccch2

447

C₄H₆

Cyclobutene

c822355

448

C₄H₆

Methylenecyclopropane

c6142730

449

CH₂CCHCH₃

1,2-Butadiene

butad12

450

CH₃CCCH₃

2-Butyne

c503173

451

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

452

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

453

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

454

B(CH₃)₃

trimethylborane

bme3

455

Al(CH₃)₃

trimethyl aluminum

tma

456

C(CH₃)₃

Tert-butyl radical

tbutyl

457

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

458

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

459

CH₃CH(CH₃)CH₃

Isobutane

isobutane

460

SiH(CH₃)₃

trimethylsilane

trimsi

461

C₂N₂⁺

Cyanogen cation

c2n2+

462

P₄

Phosphorus tetramer

463

HCCCN

Cyanoacetylene

hcccn

464

C₃H₃N

acrylonitrile

ch2chcn

465

C₃H₇N

Cyclopropylamine

cpram

466

C₃H₇N

Azetidine

azet

467

C₂H₈N₂

Ethylenediamine

ethdiam

468

CH₃NHNHCH₃

dimethyl hydrazine

dmh

469

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

470

N(CH₃)₃

Trimethylamine

trimeam

471

As(CH₃)₃

trimethyl arsine

tmas

472

Li₂O₂

dilithium dioxide

li2o2

473

B₂O₂

Diboron dioxide

b2o2

474

CO₃^--

carbonate

co3--

475

NO₃

Nitrogen trioxide

no3

476

SO₃^-

Sulfur trioxide anion

so3-

477

SO₃⁺

Sulfur trioxide cation

so3+

478

TeO₃

Tellurium trioxide

teo3

479

HCO₃^-

bicarbonate anion

hco3-

480

C₂H₂CO

cyclopropenone

c2h2co

481

HCCCHO

2-propynal

hcccho

482

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

483

H₂CS₃

thiocarbonic acid

h2cs3

484

CH₃COO^-

acetate anion

ch3coo-

485

CH₃ONO

Methyl nitrite

ch3ono

486

H₃BO₃

Boric acid

h3bo3

487

C₃H₄O

2-Propyn-1-ol

c107197

488

C₃H₄O

allenol

c9000071

489

C₃H₄O

Cyclopropanone

cpone

490

C₃H₄O

Methylketene

c6004440

491

NH₂CONH₂⁺

Urea cation

urea+

492

NH₂CSNH₂

Thiourea

thiourea

493

C₂H₄O₂

1,3-dioxetane

c2h4o2

494

CH₃COOH

Acetic acid

ch3cooh

495

CH₃OCHO

methyl formate

ch3ocho

496

CHOCH₂OH

hydroxy acetaldehyde

haa

497

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

498

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

499

HCOOHH₂O

Formic acid water dimer

hcoohh2o

500

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

501

CH₃CONH₂

Acetamide

acetamide

502

C₃H₆O

Propylene oxide

prox

503

C₃H₆S

Thietane

thietane

504

C₃H₆S

Thiirane, methyl-

methiirane

505

C₂H₆O₂

1,2-Ethanediol

ethdiol

506

CH₃OOCH₃

dimethylperoxide

dmp

507

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

508

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

509

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

510

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

511

C₃H₇SH

1-Propanethiol

prsh

512

CH₃CHSHCH₃

2-Propanethiol

isoprsh

513

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

514

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

515

Na₂F₂

Sodium Fluoride Dimer

na2f2

516

Na₂Cl₂

Disodium dichloride

na2cl2

517

C₂F₂

difluoroacetylene

c2f2

518

C₂Cl₂

dichloroacetylene

c2cl2

519

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

520

ClNO₂

Nitryl chloride

clno2

521

BrONO

Bromine nitrite

brono

522

N₂F₂

(Z)-Difluorodiazene

n2f2_z

523

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

524

COFCl

Carbonic chloride fluoride

cofcl

525

CCl₂O

Phosgene

cl2co

526

COBr₂

Carbonic dibromide

cobr2

527

BF₃^-

Borane, trifluoro- anion

bf3-

528

AlF₂Cl

Aluminum chloride difluoride

alclf2

529

AlFCl₂

Aluminum dichloride fluoride

alcl2f

530

AlCl₃

Aluminum trichloride

alcl3

531

AlBr₃

Aluminum Bromide

albr3

532

ClO₃

Chlorine trioxide

clo3

533

ClO₃^-

chlorate anion

clo3-

534

BrO₃^-

Bromate anion

bro3-

535

CF₃

Trifluoromethyl radical

cf3

536

CCl₃

Trichloromethyl radical

ccl3

537

CCl₃^-

Trichloromethyl anion

ccl3-

538

CCl₃⁺

Trichloromethyl cation

ccl3+

539

SiCl₃

trichlorosilyl radical

sicl3

540

SiCl₃⁺

trichlorosilyl cation

sicl3+

541

FSSF

Difluorodisulfane

fssf

542

S₂F₂

Thio-thionyl fluoride

s2f2

543

SOCl₂

thionyl chloride

socl2

544

SeOCl₂

selenium oxychloride

seocl2

545

NF₃^-

Nitrogen trifluoride anion

nf3-

546

NF₃⁺

Nitrogen trifluoride cation

nf3+

547

PF₃

Phosphorus trifluoride

pf3

548

AsF₃

Arsenic trifluoride

asf3

549

PCl₃

Phosphorus trichloride

pcl3

550

SbF₃

Antimony Trifluoride

sbf3

551

SbCl₃

Antimony Trichloride

sbcl3

552

AsBr₃

Arsenic tribromide

asbr3

553

NI₃

Nitrogen triiodide

ni3

554

PI₃

Phosphorus triiodide

pi3

555

ClSSCl

Disulfur dichloride

s2cl2

556

BrF₃

Bromine trifluoride

brf3

557

IF₃

iodone trifluoride

if3

558

CHF₂Cl

difluorochloromethane

chf2cl

559

CHFCl₂

fluorodichloromethane

chfcl2

560

SiHCl₃

Trichlorosilane

sihcl3

561

CHF₂I

difluoroiodomethane

chf2i

562

CHFClI

fluorochloroiodomethane

chfcli

563

CHCl₂I

dichloroiodomethane

chcl2i

564

CHClBr₂

Methane, dibromochloro-

chclbr2

565

CHBr₃

bromoform

chbr3

566

CHI₃

Iodoform

chi3

567

C₂H₂F₂

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

c2h2f2e

568

C₂H₂F₂

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

c2h2f2z

569

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

570

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

571

CHClCHCl

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

chclchcle

572

CHClCHCl

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

chclchclz

573

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

574

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

575

CH₃COF

Acetyl fluoride

ch3cof

576

CH₃COCl

Acetyl Chloride

ch3cocl

577

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

578

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

579

CH₂CFCH₃

2-fluoropropene

2fpro

580

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

581

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

582

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

583

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

584

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

585

C₅H₅^-

cylopentadienyl anion

c5h5-

586

C₅H₆

1,3-Cyclopentadiene

c542927

587

C₅H₆

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

c78808

588

C₅H₆

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

c2004695

589

C₅H₆

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

c1574409

590

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

591

C₅H₆

Cyclopropylacetylene

c6746947

592

C₅H₇

1,3-pentadienyl radical

pdyl

593

C₅H₇

cyclopentenyl radical

cpyl

594

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

595

C₅H₈

1,2-Pentadiene

c591957

596

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

597

C₅H₈

1,3-Pentadiene, (E)-

c2004708

598

C₅H₈

1,4-Pentadiene

c591935

599

C₅H₈

2,3-Pentadiene

c591968

600

C₅H₈

Cyclobutane, methylene-

c1120565

601

C₅H₈

Cyclopentene

c142290

602

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

603

C₅H₁₀

1-Butene, 2-methyl-

c563462

604

C₅H₁₀

2-Butene, 2-methyl-

c513359

605

C₅H₁₀

2-Pentene, (E)-

c646048

606

C₅H₁₀

2-Pentene, (Z)-

c627203

607

C₅H₁₀

Cyclopentane

c287923

608

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

609

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

610

C₅H₁₂

Butane, 2-methyl-

buta2

611

C₅H₁₂

Pentane

pentane

612

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

613

Si(CH₃)₄

tetramethylsilane

tms

614

N₂O₃

Dinitrogen trioxide

n2o3

615

C₃H₂N₂

Malononitrile

c3h2n2

616

C₂H₃N₃

1H-1,2,4-Triazole

c288880

617

C₃H₄N₂

1H-Pyrazole

1hpyraz

618

C₄H₅N

(E)-2-Butenenitrile

c627269

619

C₄H₅N

(Z)-2-Butenenitrile

c1190767

620

C₄H₅N

2H-pyrrole

pyrrole2

621

C₄H₅N

3H-pyrrole

pyrrole3

622

C₄H₅N

Cyclopropanecarbonitrile

c5500210

623

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

624

C₃H₆N₂

3-Aminopropionitrile

c151188

625

C₅H₈

Bicyclo[2.1.0]pentane

c185944

626

C₅H₈

Spiropentane

c157404

627

C₄H₉N

Cyclobutylamine

cbam

628

C₄H₉N

Pyrrolidine

pyrrolidine

629

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

630

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

631

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

632

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

633

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

634

C₃O₂⁺

Carbon suboxide cation

c3o2+

635

CaCO₃

Calcium Carbonate

caco3

636

PO₄^---

phosphate

po4---

637

SO₄^--

sulfate

so4--

638

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

639

H₂SO₄

Sulfuric acid

h2so4

640

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

641

CH₃NO₃

Methyl nitrate

ch3no3

642

C₄H₄O⁺

Furan cation

furan+

643

C₄H₄S

Thiophene

furans

644

C₃H₄O₂

β–Propiolactone

beta

645

C₃H₄O₂

2-Propenoic acid

propenoic2

646

C₃H₄O₂

propanedial

647

C₃H₄O₂

propenalol

648

C₂H₄O₃

trioxolane124

triox

649

HOCH₂COOH

Hydroxyacetic acid

hac

650

CH₂CHCONH₂

Acrylamide

c79061

651

CH₅N₃S

Hydrazinecarbothioamide

c79196

652

H₂NCH₂COOH

Glycine

glycine

653

C₄H₆O

cis-2-butenal

butenal2c

654

C₄H₆O

Cyclobutanone

cbutone

655

C₄H₆O

Furan, 2,3-dihydro-

furan23h

656

C₄H₆O

Furan, 2,5-dihydro-

furan25h

657

CHOCHCHCH₃

2-Butenal

butenal2

658

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

659

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

660

C₂H₆N₂O

Urea, methyl-

c598505

661

C₃H₆O₂

1,3-Dioxolane

dioxolane

662

CH₃COOCH₃

methyl acetate

aame

663

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

664

C₃H₇NO

dimethylformamide

dmf

665

C₃H₇NO

Propanamide

propanam

666

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

667

C₄H₈O

Cyclobutanol

c2919235

668

C₄H₈O

Furan, tetrahydro-

thf

669

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

670

CH₃COCH₂CH₃

2-Butanone

buta2one

671

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

672

CHOCH₂CH₂CH₃

Butanal

butanal

673

C₃H₈O₂

1,3-Propanediol

c504632

674

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

675

C₃H₈O₂

Methane, dimethoxy-

c109875

676

C₃H₈O₂

Propylene glycol

c57556

677

C₃H₈S₂

1,3-Propanedithiol

c109808

678

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

679

C₄H₁₀O

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

butanol2

680

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

681

C₄H₁₀O

Propane, 2-methoxy-

c598538

682

C₄H₁₀O⁺

1-Butanol cation

butanol1+

683

C₂H₅SC₂H₅

Diethyl sulfide

etset

684

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

685

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

686

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

687

FNO₃

Fluorine nitrate

fno3

688

TiCl₄

Titanium tetrachloride

ticl4

689

ClO₄^-

perchlorate anion

clo4-

690

BF₄^-

tetrafluoroboron anion

bf4-

691

ClFO₃

Perchloryl fluoride

clfo3

692

SO₂Cl₂

Sulfuryl chloride

so2cl2

693

F₃NO

Nitrogen trifluoride oxide

f3no

694

F₃PO

Phosphoryl fluoride

pf3o

695

Cl₃PO

Phosphoryl chloride

pcl3o

696

CF₄

Carbon tetrafluoride

cf4

697

SiF₄

Silicon tetrafluoride

sif4

698

CFCl₃

Trichloromonofluoromethane

cfcl3

699

CCl₄⁺

Carbon tetrachloride cation

ccl4+

700

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

701

SiCl₄

Silane, tetrachloro-

sicl4

702

CF₃I

trifluoroiodomethane

cf3i

703

CCl₃I

trichloroiodomethane

ccl3i

704

CFClBrI

fluorochlorobromoiodomethane

cfclbri

705

CF₂I₂

difluorodiiodomethane

cf2i2

706

CCl₂I₂

dichlorodiiodomethane

ccl2i2

707

CBr₃I

tribromoiododmethane

cbr3i

708

CI₄

tetraiodomethane

ci4

709

SiI₄

silicon tetraiodide

sii4

710

C₂HF₃

Trifluoroethylene

c2hf3

711

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

712

CHClCCl₂

Trichloroethylene

chclccl2

713

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

714

HSO₃F

Fluorosulfonic acid

hso3f

715

CHClCCHCl

1,3-dichloroallene

chclcchcl

716

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

717

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

718

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

719

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

720

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

721

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

722

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

723

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

724

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

725

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

726

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

727

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

728

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

729

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

730

CH₃CClCHCH₃

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

bute2cl2e

731

CH₃CClCHCH₃

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

bute2cl2z

732

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

733

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

734

C₄H₉F

1-fluorobutane

butaf1

735

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

736

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

737

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

738

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

739

XeF₄

Xenon tetrafluoride

xef4

740

C₆H₄

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

c6h4e

741

C₆H₄

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

c6h4z

742

C₆H₄

Benzyne

benzyne

743

C₆H₅

phenyl

744

C₆H₆

2,4-Hexadiyne

hexadiyne

745

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

746

C₆H₆⁺

Benzene cation

c6h6+

747

C₆H₈

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

c821078

748

C₆H₈

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

hexatri135

749

C₆H₈

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

hetr234c

750

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

751

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

752

C₆H₈

3-Methylenecyclopentene

c930267

753

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

754

C₆H₈

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

c30830207

755

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

756

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

757

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

758

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

759

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

760

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

761

C₆H₁₀

1-Hexyne

hexyne1

762

C₆H₁₀

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

hexdi24ee

763

C₆H₁₀

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

hexdi24ez

764

C₆H₁₀

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

hexdi24zz

765

C₆H₁₀

2-Hexyne

c764352

766

C₆H₁₀

cyclohexene

767

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

768

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

769

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

770

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

771

C₆H₁₂

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

dmcb12t

772

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

773

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

774

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

775

C₆H₁₂

3-methylenepentane

c760214

776

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

777

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

778

C₆H₁₂

Cyclohexane

cyclohexane

779

C₆H₁₂

Cyclopentane, methyl-

c96377

780

C₆H₁₂

Ethylcyclobutane

c4806615

781

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

782

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

783

C₆H₁₄

Hexane

hexane

784

C₆H₁₄

Pentane, 2-methyl-

penta2

785

C₆H₁₄

Pentane, 3-methyl-

penta3

786

C₄N₂

2-Butynedinitrile

c4n2

787

C₂H₂N₄

sym-tetrazine

ttz

788

C₃H₃N₃

1,3,5-Triazine

triazine135

789

CH₃N₅

5-Aminotetrazole

c4418615

790

C₄H₄N₂

1,3-Diazine

diazine13

791

C₄H₄N₂

Pyrazine

pyrazine

792

C₄H₄N₂

Pyridazine

pyridazine

793

C₄H₄N₂

Succinonitrile

c110612

794

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

795

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

796

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

797

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

798

C₅H₅N

E-2,4-pentadienenitrile

bdcn

799

C₅H₅N

Pyridine

pyridine

800

B₃N₃H₆

borazine

801

C₆H₆

Fulvene

fulvene

802

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

803

C₅H₇N

(E)-2-Pentenenitrile

c26294984

804

C₅H₇N

(E)-3-Pentenenitrile

c16529661

805

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

806

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

807

C₅H₇N

Cyclobutanecarbonitrile

c4426113

808

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

809

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

810

C₅H₉N

Pentanenitrile

c110598

811

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

812

C₅H₁₁N

Cyclopentanamine

cypentam

813

C₅H₁₁N

Piperidine

piper

814

C₄H₁₂N₂

1,2-Butanediamine

c4426486

815

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

816

Li₂CO₃

Lithium Carbonate

li2co3

817

C₂O₄^--

oxalate anion

c2o4

818

C₂H₃NO₃

Oxamic acid

oxamic

819

C₄H₄O₂

2(5H)-Furanone

furanone

820

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

821

C₂H₄N₂O₂

Oxalamide

oxalamide

822

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

823

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

824

C₄H₅NO

3-Methylisoxazole

isox3m

825

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

826

C₄H₅NS

4-Methylthiazole

c693958

827

C₅H₆S

Thiophene, 2-methyl-

c554143

828

C₅H₆S

Thiophene, 3-methyl-

c616444

829

C₄H₆O₂

2,3-Butanedione

c431038

830

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

831

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

832

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

833

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

834

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

835

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

836

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

837

C₄H₆OS

Vinyl sulfoxide

c1115157

838

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

839

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

840

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

841

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

842

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

843

C₄H₇NO

2-Pyrrolidinone

c616455

844

C₄H₇NO

Methacrylamide

c79390

845

C₄H₇NO

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

c1120645

846

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

847

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

848

CH₃CH(NH₂)COOH

Alanine

alanine

849

CH₃NHCH₂COOH

Sarcosine

sarcosine

850

NH₂CH₂CH₂COOH

β–alanine

betaalanine

851

NH₂COOC₂H₅

Urethane

urethane

852

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

853

C₅H₈O

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

c1487156

854

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

855

NH₂CONHC₂H₅

Urea, ethyl-

c625525

856

C₄H₈O₂

1,3-Dioxane

dioxan13

857

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

858

C₄H₈O₂

1,4-Dioxane

dioxan14

859

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

860

C₄H₈OS

s-Ethyl thioacetate

c625605

861

C₃H₈O₃

1,2,3-Propanetriol

glycerin

862

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

863

C₄H₉NO

Butanamide

c541355

864

C₄H₉NO

Propanamide, 2-methyl-

c563837

865

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

866

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

867

C₅H₁₀O

2-Pentanone

mpk

868

C₅H₁₀O

Cyclopentanol

c96413

869

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

870

C₅H₁₀O

Pentanal

pal

871

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

872

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

873

C₅H₁₀S

Cyclopentanethiol

c1679078

874

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

875

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

876

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

877

C₄H₁₀O₂

1,3-Butanediol

budiol13

878

C₄H₁₀O₂

1,4-Butanediol

budiol14

879

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

880

C₄H₁₀OS

Diethyl sulfoxide

c70291

881

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

882

C₄H₁₁NO

Diethylhydroxylamine

c3710847

883

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

884

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

885

C₅H₁₂O

1-Pentanol

pentanol1

886

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

887

C₅H₁₂O

2-Pentanol

peol2

888

C₅H₁₂O

3-Pentanol

pentan3ol

889

C₅H₁₂O

Butane, 1-methoxy-

meobu

890

C₅H₁₂O

Propane, 1-ethoxy-

proet

891

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

892

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

893

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

894

C₅H₁₂S

1-Pentanethiol

c110667

895

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

896

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

897

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

898

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

899

C₅H₁₂S

Ethyl propyl sulfide

c4110503

900

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

901

C₅H₁₂S

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

c6163640

902

CF₃CN

Acetonitrile, trifluoro-

cf3cn

903

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

904

B₂F₄

Diboron tetrafluoride

b2f4

905

C₂F₄

Tetrafluoroethylene

c2f4

906

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

907

C₂FCl₃

fluorotrichloroethene

c2fcl3

908

C₂Cl₄

Tetrachloroethylene

c2cl4

909

AsF₅

Arsenic pentafluoride

asf5

910

PCl₅

Phosphorus pentachloride

pcl5

911

SbCl₅

Antimony pentachloride

sbcl5

912

BrF₅

bromine pentafluoride

brf5

913

ClF₅

chlorinepentafluoride

clf5

914

IF₅

pentafluoroiodine

if5

915

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

916

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

917

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

918

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

919

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

920

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

921

C₄H₈Cl₂

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

c2211678

922

C₄H₈Cl₂

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

c4028562

923

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

924

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

925

C₆H₅CH₂

benzyl radical

benzyl

926

C₆H₅CH₃

toluene

927

C₇H₈

cycloheptatriene

cht

928

C₇H₈

Norbornadiene

norbor

929

C₇H₈

Quadricyclane

qucy

930

C₇H₁₂

Norbornane

nor

931

C₇H₁₆

2-methylhexane

2mhex

932

C₇H₁₆

3-methylhexane

hex3m

933

C₇H₁₆

heptane

934

C₆H₇N

2-Methylpyridine

935

C₆H₅NH₂

aniline

936

C₆H₁₃N

2-Methylpiperidine

pip2m

937

C₆H₁₃N

cyclohexanamine

cham

938

N₂O₅

Dinitrogen pentoxide

n2o5

939

C₄H₂O₃

Maleic Anhydride

malan

940

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

941

C₆H₅O

phenoxy radical

phenoxy

942

C₅H₅NO

2(1H)-Pyridinone

c72762006

943

C₅H₅NO

2(3H)-Pyridinone

c9000048

944

C₅H₅NO

2(5H)-Pyridinone

c9000037

945

C₅H₅NO

2-Pyridinol

c109104

946

C₅H₅NO

3(2H)-Pyridinone

c9000004

947

C₅H₅NO

3(4H)-Pyridinone

c9000026

948

C₅H₅NO

3(6H)-Pyridinone

c9000015

949

C₅H₅NO

3-Pyridinol

c109002

950

C₅H₅NO

4(1H)-Pryidinone

c9000060

951

C₅H₅NO

4(3H)-Pryidinone

c9000059

952

C₅H₅NO

4-Pyridinol

c626642

953

C₆H₅OH

phenol

954

C₆H₆O

2,4-Cyclohexadienone

c24599573

955

C₆H₅SH

Benzenethiol

phsh

956

C₄H₈O₂S

Sulfolane

sulfolane

957

CH(C₂H₃)₃

trivinyl methane

tvm

958

C₆H₁₀O

cyclohexanone

chexo

959

C₆H₁₂O

hexanal

c6h12o

960

F₂CCCF₂

tetrafluoroallene

pfa

961

CF₃COCl

trifluoroacetyl chloride

cf3cocl

962

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

963

CF₃CHCl₂

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

cf3chcl2

964

CHCl₂CClF₂

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

chcl2cclf2

965

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

966

C₆H₅F

Fluorobenzene

bzf

967

C₆H₅Cl

chlorobenzene

bzcl

968

C₆H₅Br

bromobenzene

bzbr

969

C₆H₅CCH

phenylacetylene

phac

970

C₆H₅CHCH₂

Styrene

styrene

971

C₈H₈

cyclooctatetraene

cot

972

C₆H₅CH₂CH₃

Ethylbenzene

etbz

973

CH₃C₆H₄CH₃

meta-xylene

mxylene

974

CH₃C₆H₄CH₃

paraxylene

pxylene

975

C₈H₁₈

Octane

c8h18

976

C₆H₅CN

phenyl cyanide

phcn

977

C₄O₄^--

squarate dianion

c4o4--

978

S₈

Octasulfur

979

C₆H₄O₂

parabenzoquinone

pbq

980

C₄H₄N₂O₂

Uracil

uracil

981

C₆H₅OCH₃

Anisole

anisole

982

C₆H₁₂O₂

Methyl pivalate

c598981

983

C₆H₁₂O₂

Hexanoic acid

hexa

984

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

985

CF₂ClCFCl₂

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

cf2clcfcl2

986

CF₃CCl₃

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

cf3ccl3

987

C₂F₆

hexafluoroethane

c2f6

988

IF₇

Iodine heptafluoride

if7

989

C₆H₄F₂

metadifluorobenzene

mdfb

990

C₆H₄F₂

orthodifluorobenzene

odfb

991

C₈H₇N

Indole

indole

992

C₆H₅NO₂

Nitrobenzene

c6h5no2

993

C₆H₅COOH

benzoic acid

benzo

994

C₁₀H₁₆

adamantane

995

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

996

C₃F₈

perfluoropropane

c3f8

997

Fe(CO)₅

Iron pentacarbonyl

ipc

998

Fe(C₅H₅)₂

ferrocene

fecp2

999

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1000

C₁₂H₈

Acenaphthylene

acenaph

1001

C₁₂H₁₀

biphenyl

1002

C₆F₆

hexafluorobenzene

c6f6

1003

C₁₄H₁₀

Anthracene

anth

1004

C₁₄H₁₀

Phenanthrene

phenanthrene

1005

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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